CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192146_p0 (2534509)

Formula C₄₅H₇₃N₇O₉

MW 856.11

InChIKey QDPVGNXILMBYOD-MIXPGLONNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 61

Number_Rings 3

Number_Bonds 136

Rotat_Bonds 30

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 16

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 16

Lipinski_Violations 2

XLogP3 0

XLogP 2.57

logP 4.9828

PSA 216.7

MR 240.058

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -420.49659

PM7_Total_Energy_ev -10476.21755

PM7_Electronic_Energy_ev -145256.70493

PM7_Dipole_Debye 7.65556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.584

PM7_LUMO_Energy_ev -0.284

PM7_COSMO_Area_square_ang 760.03

PM7_COSMO_Volue_cubic_ang 1113.98

PM7_Electron_Affinity_ev 0.284

PM7_Ionization_Energy_ev 8.584

PM7_Energy_Gap_ev 8.3

PM7_Global_Hardness_ev 4.15

PM7_Global_Softness_ev 0.24096385542168675

PM7_Chemical_Potential_ev -4.434

PM7_Electronigativity_ev 4.434

PM7_Back_Donation_Energy_ev -1.0375

PM7_Electrophilicity_ev 2.3687175903614457

OPENEYE_Name 4-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S},2~{R})-4-[(2~{S})-2-[(1~{R},2~{R})-3-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-methyl-amino]butanoic acid

SMILES c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(C)C(C3CCCN3C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)CCCC(=O)O)C)OC)OC

Canonical_SMILES CO[C@@H]([C@@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(CCCC(=O)O)C)C(C)C)C)[C@H](CC)C)CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)C)OC

InChI 1/C45H73N7O9/c1-12-28(6)40(51(9)45(59)38(26(2)3)49-44(58)39(27(4)5)50(8)21-16-20-37(54)55)35(60-10)24-36(53)52-22-15-19-34(52)41(61-11)29(7)43(57)48-33(42(46)56)23-30-25-47-32-18-14-13-17-31(30)32/h13-14,17-18,25-29,33-35,38-41,47H,12,15-16,19-24H2,1-11H3,(H2,46,56)(H,48,57)(H,49,58)(H,54,55)/f/h48-49,54H,46H2

InChI_3D 1S/C45H73N7O9/c1-12-28(6)40(51(9)45(59)38(26(2)3)49-44(58)39(27(4)5)50(8)21-16-20-37(54)55)35(60-10)24-36(53)52-22-15-19-34(52)41(61-11)29(7)43(57)48-33(42(46)56)23-30-25-47-32-18-14-13-17-31(30)32/h13-14,17-18,25-29,33-35,38-41,47H,12,15-16,19-24H2,1-11H3,(H2,46,56)(H,48,57)(H,49,58)(H,54,55)/t28-,29+,33-,34-,35+,38-,39-,40-,41+/m0/s1

AuxInfo 1/1/N:19,23,24,21,22,25,20,27,26,29,28,33,1,2,15,34,3,4,16,32,35,17,30,31,5,42,41,43,36,7,6,8,37,18,45,9,14,39,38,44,40,11,10,12,13,48,46,49,50,52,51,47,53,58,59,55,54,56,57,61,60/E:(2,3)(4,5)(54,55)/F:19,23,24,21,22,25,20,27,26,29,28,33,1,2,15,34,3,4,16,32,35,17,30,31,5,42,41,43,36,7,6,8,37,18,45,9,14,39,38,44,40,11,10,12,13,48,46,49,50,52,51,47,53,59,58,55,54,56,57,61,60/E:(2,3)(4,5)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;s15;s15;s16;;;;;;;;;;;;s7;s9;s14;s19;s32;s34;s10s20;s11s30;s12;s13;s18s36;s21s22s38;s23s24s39;s25s33;s43;s31s44;s5s8;s9s17s18;s11;s10s37;s12s39;s13s26s44;s27s35s38;d9;d10;d11;d12;d13;d14;s14;s28s40;s29s45;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s48;s48;s49;s50;s59;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.3216,-.3879,0;4.7025,-1.6408,0;3.8524,-3.879,0;11.3725,4.4819,0;10.5282,2.2415,0;14.6803,8.723,0;5.2054,2.1833,0;4.5361,1.4384,0;6.1183,1.7751,0;5.0356,.5703,0;13.0232,1.4807,0;5.9625,-2.2829,0;13.5844,4.1545,0;14.2233,5.4162,0;8.9551,3.8306,0;9.5939,5.0923,0;11.4341,-.0924,0;8.8823,1.7021,0;11.0326,5.949,0;7.2467,.2371,0;9.845,-1.6656,0;3.2345,-1.9769,0;8.2719,-.0765,0;14.013,7.9781,0;12.073,1.1693,0;13.3458,7.2333,0;12.6785,6.4884,0;5.6536,-1.3319,0;3.5435,-2.9279,0;12.3227,4.7933,0;10.2168,3.1918,0;5.3446,-.3808,0;13.273,5.1048,0;9.9053,4.142,0;11.1227,.8578,0;10.1724,.5464,0;9.2221,.235,0;2.6938,1.3169,0;6.0181,.7798,0;3.1833,-4.6221,0;4.4945,-2.619,0;11.1671,3.5032,0;9.861,1.4967,0;12.0113,5.7436,0;7.1162,-1.3666,0;3.9594,-.9717,0;4.8306,-4.087,0;10.6276,5.1491,0;11.5069,2.0361,0;15.6589,8.5175,0;14.3688,9.6732,0;6.2957,-.0718,0;9.5336,-.7153,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.8009,2.4771,0;5.4558,2.6161,0;4.1314,1.1447,0;4.2014,1.8099,0;6.2726,2.2507,0;6.6076,1.6724,0;4.5787,.3672,0;13.1789,1.0056,0;12.8675,1.9558,0;13.4984,1.6364,0;5.487,-2.4374,0;6.4381,-2.1285,0;6.117,-2.7585,0;14.0596,4.3102,0;13.1093,3.9988,0;13.7402,3.6794,0;14.0676,5.8913,0;14.379,4.9411,0;14.6984,5.5719,0;9.1108,3.3555,0;8.7994,4.3057,0;8.4799,3.6749,0;9.1188,4.9366,0;10.069,5.248,0;9.4382,5.5674,0;10.959,-.2482,0;11.9093,.0633,0;11.5898,-.5676,0;8.7796,1.2127,0;8.985,2.1914,0;8.393,1.8048,0;10.9299,5.4597,0;11.1353,6.4383,0;10.5433,6.0517,0;7.0923,.7127,0;7.4012,-.2384,0;7.7223,.3916,0;9.3699,-1.8213,0;10.3202,-1.5099,0;10.0007,-2.1407,0;2.759,-2.1314,0;3.71,-1.8224,0;8.4276,-.5516,0;8.1162,.3987,0;14.3854,7.6445,0;13.6406,8.3117,0;12.2287,.6941,0;11.9172,1.6444,0;13.7182,6.8997,0;12.9734,7.5669,0;13.051,6.1548,0;12.3061,6.822,0;6.1291,-1.1774,0;3.0679,-3.0824,0;12.4785,4.3182,0;9.7417,3.0361,0;4.8691,-.5353,0;13.1173,5.5799,0;10.3805,4.2978,0;10.967,1.333,0;10.3281,.0713,0;9.0664,.7101,0;2.8483,1.7924,0;3.3378,-5.0977,0;2.6942,-4.5182,0;4.8661,-2.9536,0;11.5395,3.1696,0;14.7024,10.0457,0;

Duplicates CHEMBL5192146_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192146_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192146_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192146_p0.sdf

Formula	C₄₅H₇₃N₇O₉
MW	856.11
InChIKey	QDPVGNXILMBYOD-MIXPGLONNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	61
Number_Rings	3
Number_Bonds	136
Rotat_Bonds	30
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	16
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	16
Lipinski_Violations	2
XLogP3	0
XLogP	2.57
logP	4.9828
PSA	216.7
MR	240.058
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-420.49659
PM7_Total_Energy_ev	-10476.21755
PM7_Electronic_Energy_ev	-145256.70493
PM7_Dipole_Debye	7.65556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.584
PM7_LUMO_Energy_ev	-0.284
PM7_COSMO_Area_square_ang	760.03
PM7_COSMO_Volue_cubic_ang	1113.98
PM7_Electron_Affinity_ev	0.284
PM7_Ionization_Energy_ev	8.584
PM7_Energy_Gap_ev	8.3
PM7_Global_Hardness_ev	4.15
PM7_Global_Softness_ev	0.24096385542168675
PM7_Chemical_Potential_ev	-4.434
PM7_Electronigativity_ev	4.434
PM7_Back_Donation_Energy_ev	-1.0375
PM7_Electrophilicity_ev	2.3687175903614457
OPENEYE_Name	4-[[(1~{S})-1-[[(1~{S})-1-[[(1~{S},2~{R})-4-[(2~{S})-2-[(1~{R},2~{R})-3-[[(1~{S})-2-amino-1-(1~{H}-indol-3-ylmethyl)-2-oxo-ethyl]amino]-1-methoxy-2-methyl-3-oxo-propyl]pyrrolidin-1-yl]-2-methoxy-1-[(1~{S})-1-methylpropyl]-4-oxo-butyl]-methyl-carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]-methyl-amino]butanoic acid
SMILES	c1ccc2c(c1)c(c[nH]2)CC(C(=O)N)NC(=O)C(C)C(C3CCCN3C(=O)CC(C(C(C)CC)N(C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)CCCC(=O)O)C)OC)OC
Canonical_SMILES	CO[C@@H]([C@@H](N(C(=O)[C@H](C(C)C)NC(=O)[C@@H](N(CCCC(=O)O)C)C(C)C)C)[C@H](CC)C)CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=O)N[C@H](C(=O)N)Cc1c[nH]c2c1cccc2)C)OC
InChI	1/C45H73N7O9/c1-12-28(6)40(51(9)45(59)38(26(2)3)49-44(58)39(27(4)5)50(8)21-16-20-37(54)55)35(60-10)24-36(53)52-22-15-19-34(52)41(61-11)29(7)43(57)48-33(42(46)56)23-30-25-47-32-18-14-13-17-31(30)32/h13-14,17-18,25-29,33-35,38-41,47H,12,15-16,19-24H2,1-11H3,(H2,46,56)(H,48,57)(H,49,58)(H,54,55)/f/h48-49,54H,46H2
InChI_3D	1S/C45H73N7O9/c1-12-28(6)40(51(9)45(59)38(26(2)3)49-44(58)39(27(4)5)50(8)21-16-20-37(54)55)35(60-10)24-36(53)52-22-15-19-34(52)41(61-11)29(7)43(57)48-33(42(46)56)23-30-25-47-32-18-14-13-17-31(30)32/h13-14,17-18,25-29,33-35,38-41,47H,12,15-16,19-24H2,1-11H3,(H2,46,56)(H,48,57)(H,49,58)(H,54,55)/t28-,29+,33-,34-,35+,38-,39-,40-,41+/m0/s1
AuxInfo	1/1/N:19,23,24,21,22,25,20,27,26,29,28,33,1,2,15,34,3,4,16,32,35,17,30,31,5,42,41,43,36,7,6,8,37,18,45,9,14,39,38,44,40,11,10,12,13,48,46,49,50,52,51,47,53,58,59,55,54,56,57,61,60/E:(2,3)(4,5)(54,55)/F:19,23,24,21,22,25,20,27,26,29,28,33,1,2,15,34,3,4,16,32,35,17,30,31,5,42,41,43,36,7,6,8,37,18,45,9,14,39,38,44,40,11,10,12,13,48,46,49,50,52,51,47,53,59,58,55,54,56,57,61,60/E:(2,3)(4,5)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;;s15;s15;s16;;;;;;;;;;;;s7;s9;s14;s19;s32;s34;s10s20;s11s30;s12;s13;s18s36;s21s22s38;s23s24s39;s25s33;s43;s31s44;s5s8;s9s17s18;s11;s10s37;s12s39;s13s26s44;s27s35s38;d9;d10;d11;d12;d13;d14;s14;s28s40;s29s45;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s48;s48;s49;s50;s59;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;7.3216,-.3879,0;4.7025,-1.6408,0;3.8524,-3.879,0;11.3725,4.4819,0;10.5282,2.2415,0;14.6803,8.723,0;5.2054,2.1833,0;4.5361,1.4384,0;6.1183,1.7751,0;5.0356,.5703,0;13.0232,1.4807,0;5.9625,-2.2829,0;13.5844,4.1545,0;14.2233,5.4162,0;8.9551,3.8306,0;9.5939,5.0923,0;11.4341,-.0924,0;8.8823,1.7021,0;11.0326,5.949,0;7.2467,.2371,0;9.845,-1.6656,0;3.2345,-1.9769,0;8.2719,-.0765,0;14.013,7.9781,0;12.073,1.1693,0;13.3458,7.2333,0;12.6785,6.4884,0;5.6536,-1.3319,0;3.5435,-2.9279,0;12.3227,4.7933,0;10.2168,3.1918,0;5.3446,-.3808,0;13.273,5.1048,0;9.9053,4.142,0;11.1227,.8578,0;10.1724,.5464,0;9.2221,.235,0;2.6938,1.3169,0;6.0181,.7798,0;3.1833,-4.6221,0;4.4945,-2.619,0;11.1671,3.5032,0;9.861,1.4967,0;12.0113,5.7436,0;7.1162,-1.3666,0;3.9594,-.9717,0;4.8306,-4.087,0;10.6276,5.1491,0;11.5069,2.0361,0;15.6589,8.5175,0;14.3688,9.6732,0;6.2957,-.0718,0;9.5336,-.7153,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;4.8009,2.4771,0;5.4558,2.6161,0;4.1314,1.1447,0;4.2014,1.8099,0;6.2726,2.2507,0;6.6076,1.6724,0;4.5787,.3672,0;13.1789,1.0056,0;12.8675,1.9558,0;13.4984,1.6364,0;5.487,-2.4374,0;6.4381,-2.1285,0;6.117,-2.7585,0;14.0596,4.3102,0;13.1093,3.9988,0;13.7402,3.6794,0;14.0676,5.8913,0;14.379,4.9411,0;14.6984,5.5719,0;9.1108,3.3555,0;8.7994,4.3057,0;8.4799,3.6749,0;9.1188,4.9366,0;10.069,5.248,0;9.4382,5.5674,0;10.959,-.2482,0;11.9093,.0633,0;11.5898,-.5676,0;8.7796,1.2127,0;8.985,2.1914,0;8.393,1.8048,0;10.9299,5.4597,0;11.1353,6.4383,0;10.5433,6.0517,0;7.0923,.7127,0;7.4012,-.2384,0;7.7223,.3916,0;9.3699,-1.8213,0;10.3202,-1.5099,0;10.0007,-2.1407,0;2.759,-2.1314,0;3.71,-1.8224,0;8.4276,-.5516,0;8.1162,.3987,0;14.3854,7.6445,0;13.6406,8.3117,0;12.2287,.6941,0;11.9172,1.6444,0;13.7182,6.8997,0;12.9734,7.5669,0;13.051,6.1548,0;12.3061,6.822,0;6.1291,-1.1774,0;3.0679,-3.0824,0;12.4785,4.3182,0;9.7417,3.0361,0;4.8691,-.5353,0;13.1173,5.5799,0;10.3805,4.2978,0;10.967,1.333,0;10.3281,.0713,0;9.0664,.7101,0;2.8483,1.7924,0;3.3378,-5.0977,0;2.6942,-4.5182,0;4.8661,-2.9536,0;11.5395,3.1696,0;14.7024,10.0457,0;
Duplicates	CHEMBL5192146_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192146_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192146_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192146_p0.sdf