CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192146_p7 (2534510)

Formula C₄₅H₇₃N₇O₉

MW 856.11

InChIKey QDPVGNXILMBYOD-XXFHHKHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 61

Number_Rings 3

Number_Bonds 137

Rotat_Bonds 30

Unbranched_Chain 3

Chiral_Centers 9

ONatoms 16

HB_Donor 6

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 3.28

logP 3.5657

PSA 217.9

MR 241.316

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.76555

PM7_Total_Energy_ev -10475.1164

PM7_Electronic_Energy_ev -145368.95578

PM7_Dipole_Debye 14.3892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.521

PM7_LUMO_Energy_ev -0.272

PM7_COSMO_Area_square_ang 759.4

PM7_COSMO_Volue_cubic_ang 1112.6

PM7_Electron_Affinity_ev 0.272

PM7_Ionization_Energy_ev 8.521

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -4.3965

PM7_Electronigativity_ev 4.3965

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 2.3432188447084497

OPENEYE_Name 4-[(~{S})-[(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-ammonio]butanoate

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)[NH+](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@H+](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/h48-50H,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)/p+1/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:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s52;/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;7.4543,-2.8481,0;5.2409,-2.1136,0;4.9049,-.6456,0;12.0612,.3519,0;10.6745,-.2354,0;14.5456,-4.1009,0;7.2532,-6.1721,0;6.2738,-5.9628,0;7.7519,-5.3054,0;6.1679,-4.9668,0;11.8747,-3.5258,0;4.5988,-3.3737,0;13.6584,1.9168,0;12.4001,2.5622,0;9.1096,1.3619,0;9.7549,2.6202,0;12.2136,-1.3156,0;9.0258,-.7662,0;14.2714,.0131,0;3.9567,-4.6337,0;9.971,-4.1388,0;3.0028,-1.2636,0;8.4061,-2.5416,0;14.2391,-3.1491,0;11.5682,-2.574,0;13.9326,-2.1972,0;13.6261,-1.2453,0;5.5499,-3.0647,0;3.9538,-.9546,0;13.0131,.6584,0;10.3679,.7165,0;5.8589,-4.0158,0;12.7066,1.6103,0;10.0614,1.6684,0;11.2617,-1.6221,0;10.3099,-1.9286,0;9.358,-2.2351,0;2.6938,1.3169,0;7.0859,-4.5589,0;5.1129,.3325,0;4.2628,-1.9057,0;11.3198,1.023,0;10.0034,-.9767,0;13.3196,-.2934,0;6.7129,-2.177,0;5.9101,-1.3705,0;5.648,-1.3148,0;11.8507,-.6257,0;11.652,-.4459,0;13.8745,-4.8423,0;15.5232,-4.3114,0;4.9078,-4.3247,0;9.6645,-3.187,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.0986,-6.6476,0;7.7101,-6.3752,0;5.7738,-5.963,0;6.2214,-6.46,0;8.1562,-5.5995,0;8.0874,-4.9347,0;5.6789,-5.0711,0;12.3507,-3.3726,0;11.3988,-3.6791,0;12.028,-4.0018,0;4.7533,-3.8492,0;4.4444,-2.8981,0;4.1233,-3.5282,0;13.8117,1.4409,0;13.5052,2.3927,0;14.1344,2.0701,0;12.876,2.7154,0;11.9241,2.4089,0;12.2468,3.0381,0;9.2628,.8859,0;8.9563,1.8378,0;8.6336,1.2086,0;9.279,2.467,0;10.2309,2.7735,0;9.6017,3.0962,0;12.3669,-1.7915,0;12.0604,-.8397,0;12.6895,-1.1623,0;8.9205,-1.255,0;9.131,-.2774,0;8.537,-.661,0;14.1182,.489,0;14.4247,-.4629,0;14.7474,.1663,0;4.1112,-5.1093,0;3.8023,-4.1582,0;3.4812,-4.7882,0;10.4469,-3.9856,0;9.4951,-4.2921,0;10.1243,-4.6148,0;3.1573,-1.7391,0;2.5272,-1.4181,0;8.5594,-3.0175,0;8.2529,-2.0657,0;13.7631,-3.3023,0;14.715,-2.9958,0;11.0923,-2.7272,0;12.0442,-2.4207,0;13.4566,-2.3504,0;14.4085,-2.0439,0;13.1501,-1.3986,0;14.102,-1.0921,0;6.0255,-2.9102,0;3.7994,-.4791,0;13.489,.8117,0;9.892,.5633,0;6.3344,-3.8613,0;12.2306,1.457,0;10.5374,1.8216,0;11.1085,-1.1462,0;10.4631,-2.4045,0;9.2047,-1.7592,0;2.8483,1.7924,0;5.5884,.487,0;4.7413,.6671,0;3.9282,-2.2772,0;11.4251,1.5118,0;12.8436,-.4467,0;

Duplicates CHEMBL5192146_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192146_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192146_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192146_p7.sdf

Formula	C₄₅H₇₃N₇O₉
MW	856.11
InChIKey	QDPVGNXILMBYOD-XXFHHKHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	61
Number_Rings	3
Number_Bonds	137
Rotat_Bonds	30
Unbranched_Chain	3
Chiral_Centers	9
ONatoms	16
HB_Donor	6
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	3.28
logP	3.5657
PSA	217.9
MR	241.316
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.76555
PM7_Total_Energy_ev	-10475.1164
PM7_Electronic_Energy_ev	-145368.95578
PM7_Dipole_Debye	14.3892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.521
PM7_LUMO_Energy_ev	-0.272
PM7_COSMO_Area_square_ang	759.4
PM7_COSMO_Volue_cubic_ang	1112.6
PM7_Electron_Affinity_ev	0.272
PM7_Ionization_Energy_ev	8.521
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-4.3965
PM7_Electronigativity_ev	4.3965
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	2.3432188447084497
OPENEYE_Name	4-[(~{S})-[(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-ammonio]butanoate
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)[NH+](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@H+](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/h48-50H,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)/p+1/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:m/E:m/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+OOOOOOO-OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s52;/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;7.4543,-2.8481,0;5.2409,-2.1136,0;4.9049,-.6456,0;12.0612,.3519,0;10.6745,-.2354,0;14.5456,-4.1009,0;7.2532,-6.1721,0;6.2738,-5.9628,0;7.7519,-5.3054,0;6.1679,-4.9668,0;11.8747,-3.5258,0;4.5988,-3.3737,0;13.6584,1.9168,0;12.4001,2.5622,0;9.1096,1.3619,0;9.7549,2.6202,0;12.2136,-1.3156,0;9.0258,-.7662,0;14.2714,.0131,0;3.9567,-4.6337,0;9.971,-4.1388,0;3.0028,-1.2636,0;8.4061,-2.5416,0;14.2391,-3.1491,0;11.5682,-2.574,0;13.9326,-2.1972,0;13.6261,-1.2453,0;5.5499,-3.0647,0;3.9538,-.9546,0;13.0131,.6584,0;10.3679,.7165,0;5.8589,-4.0158,0;12.7066,1.6103,0;10.0614,1.6684,0;11.2617,-1.6221,0;10.3099,-1.9286,0;9.358,-2.2351,0;2.6938,1.3169,0;7.0859,-4.5589,0;5.1129,.3325,0;4.2628,-1.9057,0;11.3198,1.023,0;10.0034,-.9767,0;13.3196,-.2934,0;6.7129,-2.177,0;5.9101,-1.3705,0;5.648,-1.3148,0;11.8507,-.6257,0;11.652,-.4459,0;13.8745,-4.8423,0;15.5232,-4.3114,0;4.9078,-4.3247,0;9.6645,-3.187,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;7.0986,-6.6476,0;7.7101,-6.3752,0;5.7738,-5.963,0;6.2214,-6.46,0;8.1562,-5.5995,0;8.0874,-4.9347,0;5.6789,-5.0711,0;12.3507,-3.3726,0;11.3988,-3.6791,0;12.028,-4.0018,0;4.7533,-3.8492,0;4.4444,-2.8981,0;4.1233,-3.5282,0;13.8117,1.4409,0;13.5052,2.3927,0;14.1344,2.0701,0;12.876,2.7154,0;11.9241,2.4089,0;12.2468,3.0381,0;9.2628,.8859,0;8.9563,1.8378,0;8.6336,1.2086,0;9.279,2.467,0;10.2309,2.7735,0;9.6017,3.0962,0;12.3669,-1.7915,0;12.0604,-.8397,0;12.6895,-1.1623,0;8.9205,-1.255,0;9.131,-.2774,0;8.537,-.661,0;14.1182,.489,0;14.4247,-.4629,0;14.7474,.1663,0;4.1112,-5.1093,0;3.8023,-4.1582,0;3.4812,-4.7882,0;10.4469,-3.9856,0;9.4951,-4.2921,0;10.1243,-4.6148,0;3.1573,-1.7391,0;2.5272,-1.4181,0;8.5594,-3.0175,0;8.2529,-2.0657,0;13.7631,-3.3023,0;14.715,-2.9958,0;11.0923,-2.7272,0;12.0442,-2.4207,0;13.4566,-2.3504,0;14.4085,-2.0439,0;13.1501,-1.3986,0;14.102,-1.0921,0;6.0255,-2.9102,0;3.7994,-.4791,0;13.489,.8117,0;9.892,.5633,0;6.3344,-3.8613,0;12.2306,1.457,0;10.5374,1.8216,0;11.1085,-1.1462,0;10.4631,-2.4045,0;9.2047,-1.7592,0;2.8483,1.7924,0;5.5884,.487,0;4.7413,.6671,0;3.9282,-2.2772,0;11.4251,1.5118,0;12.8436,-.4467,0;
Duplicates	CHEMBL5192146_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192146_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192146_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192146_p7.sdf