CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185861_p7 (2527670)

Formula C₃₇H₄₆N₇O₈

MW 716.81

InChIKey QNPFTWIZSKVYAK-JFVFQSNDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 98

Number_Heavy_Atoms 52

Number_Rings 4

Number_Bonds 101

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 15

HB_Donor 8

HB_Acceptor 8

OpenEye_HB_Donors 11

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -1

logP 1.0048

PSA 247.9

MR 194.73

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.64395

PM7_Total_Energy_ev -8828.0627

PM7_Electronic_Energy_ev -107721.24546

PM7_Dipole_Debye 6.02299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.269

PM7_LUMO_Energy_ev -2.513

PM7_COSMO_Area_square_ang 629.15

PM7_COSMO_Volue_cubic_ang 865.4

PM7_Electron_Affinity_ev 2.513

PM7_Ionization_Energy_ev 11.269

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -6.891

PM7_Electronigativity_ev 6.891

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 5.423239036089538

OPENEYE_Name [(1~{S})-2-[[(1~{R})-2-[[(1~{S})-1-benzyl-2-[[2-[[(1~{S})-2-[(2~{S})-2-carbamoylpyrrolidin-1-yl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N)Cc3ccc(cc3)O)NC(=O)C(C)NC(=O)C(Cc4ccc(cc4)O)[NH3+]

Canonical_SMILES Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1ccc(cc1)O)Cc1ccccc1)C)[NH3+]

InChI 1/C37H45N7O8/c1-22(41-35(50)28(38)18-24-9-13-26(45)14-10-24)34(49)43-29(19-23-6-3-2-4-7-23)36(51)40-21-32(47)42-30(20-25-11-15-27(46)16-12-25)37(52)44-17-5-8-31(44)33(39)48/h2-4,6-7,9-16,22,28-31,45-46H,5,8,17-21,38H2,1H3,(H2,39,48)(H,40,51)(H,41,50)(H,42,47)(H,43,49)/p+1/fC37H46N7O8/h38,40-43H,39H2/q+1

InChI_3D 1S/C37H45N7O8/c1-22(41-35(50)28(38)18-24-9-13-26(45)14-10-24)34(49)43-29(19-23-6-3-2-4-7-23)36(51)40-21-32(47)42-30(20-25-11-15-27(46)16-12-25)37(52)44-17-5-8-31(44)33(39)48/h2-4,6-7,9-16,22,28-31,45-46H,5,8,17-21,38H2,1H3,(H2,39,48)(H,40,51)(H,41,50)(H,42,47)(H,43,49)/p+1/t22-,28+,29+,30+,31+/m1/s1

AuxInfo 1/1/N:29,1,2,3,25,4,5,26,8,9,6,7,12,13,10,11,27,32,31,30,33,36,14,16,15,18,17,37,35,34,28,21,19,23,24,22,20,40,39,41,44,42,43,38,52,51,47,45,49,50,48,46/E:(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;s25;s25;s19s26;;s15;s14;s16;s21;s20s30;s22s31;s23s29;s24s32;s20s27s28;s19;s37;s22s33;s21s34;s23s35;s24s36;d19;d20;d21;d22;d23;d24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s39;s39;s40;s40;s41;s42;s43;s44;s51;s52;s40;/rC:-4.638,1.2937,0;-3.638,1.2923,0;-5.1418,2.1575,0;-3.1367,2.1636,0;-4.6406,3.0288,0;3.0906,5.0466,0;3.9604,3.5454,0;-4.6007,9.6455,0;-6.1045,10.5107,0;3.9604,5.5505,0;4.8302,4.0493,0;-4.0994,10.5168,0;-5.6033,11.382,0;-3.6355,3.0363,0;3.0951,4.0466,0;-5.6007,9.6469,0;4.8346,5.0544,0;-4.5982,11.3895,0;2.9108,.2372,0;.4993,2.5426,0;-.1368,3.9077,0;-2.1394,5.6366,0;-3.5064,6.2685,0;-6.1053,6.7646,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.8719,5.9004,0;2.2298,3.5452,0;-3.1368,3.9031,0;-6.4734,8.13,0;-.6381,4.7729,0;1.3645,3.0439,0;-2.6381,4.7699,0;-4.3732,6.7672,0;-6.9721,7.2632,0;.5008,1.5426,0;3.7208,.8236,0;-7.4707,6.3964,0;-1.1394,5.6382,0;.8632,3.9092,0;-3.5049,5.2685,0;-5.24,7.2659,0;3.0136,-.7575,0;-.3675,3.0413,0;-.6355,3.0409,0;-2.6408,6.5019,0;-2.6412,6.7699,0;-6.1037,5.7646,0;5.6998,5.5558,0;-4.0995,12.2563,0;-4.8873,.8603,0;-3.3879,.8593,0;-5.6418,2.156,0;-2.6367,2.1629,0;-4.8925,3.4607,0;2.6569,5.2953,0;3.9605,3.0454,0;-4.3506,9.2125,0;-6.6045,10.5092,0;3.9581,6.0505,0;5.2628,3.7987,0;-3.5994,10.5161,0;-5.8552,11.8139,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-4.4385,5.6511,0;-5.3053,6.1498,0;-5.1212,5.467,0;2.4805,3.1126,0;1.9791,3.9779,0;-2.7034,3.6537,0;-3.5702,4.1524,0;-6.9068,8.3794,0;-6.04,7.8807,0;-1.0707,4.5223,0;-.2055,5.0236,0;1.6152,2.6113,0;-2.2047,4.5205,0;-4.1239,7.2006,0;-7.4054,7.5126,0;3.6694,1.321,0;4.1772,.6194,0;-7.9041,6.6458,0;-7.0373,6.1471,0;-.8901,6.0716,0;1.1125,4.3426,0;-3.9375,5.0179,0;-5.2408,7.7659,0;5.6991,6.0558,0;-3.5995,12.257,0;-7.7201,5.9631,0;

Duplicates CHEMBL5185861_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185861_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185861_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185861_p7.sdf

Formula	C₃₇H₄₆N₇O₈
MW	716.81
InChIKey	QNPFTWIZSKVYAK-JFVFQSNDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	98
Number_Heavy_Atoms	52
Number_Rings	4
Number_Bonds	101
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	15
HB_Donor	8
HB_Acceptor	8
OpenEye_HB_Donors	11
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-1
logP	1.0048
PSA	247.9
MR	194.73
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.64395
PM7_Total_Energy_ev	-8828.0627
PM7_Electronic_Energy_ev	-107721.24546
PM7_Dipole_Debye	6.02299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.269
PM7_LUMO_Energy_ev	-2.513
PM7_COSMO_Area_square_ang	629.15
PM7_COSMO_Volue_cubic_ang	865.4
PM7_Electron_Affinity_ev	2.513
PM7_Ionization_Energy_ev	11.269
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-6.891
PM7_Electronigativity_ev	6.891
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	5.423239036089538
OPENEYE_Name	[(1~{S})-2-[[(1~{R})-2-[[(1~{S})-1-benzyl-2-[[2-[[(1~{S})-2-[(2~{S})-2-carbamoylpyrrolidin-1-yl]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)N)Cc3ccc(cc3)O)NC(=O)C(C)NC(=O)C(Cc4ccc(cc4)O)[NH3+]
Canonical_SMILES	Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1ccc(cc1)O)Cc1ccccc1)C)[NH3+]
InChI	1/C37H45N7O8/c1-22(41-35(50)28(38)18-24-9-13-26(45)14-10-24)34(49)43-29(19-23-6-3-2-4-7-23)36(51)40-21-32(47)42-30(20-25-11-15-27(46)16-12-25)37(52)44-17-5-8-31(44)33(39)48/h2-4,6-7,9-16,22,28-31,45-46H,5,8,17-21,38H2,1H3,(H2,39,48)(H,40,51)(H,41,50)(H,42,47)(H,43,49)/p+1/fC37H46N7O8/h38,40-43H,39H2/q+1
InChI_3D	1S/C37H45N7O8/c1-22(41-35(50)28(38)18-24-9-13-26(45)14-10-24)34(49)43-29(19-23-6-3-2-4-7-23)36(51)40-21-32(47)42-30(20-25-11-15-27(46)16-12-25)37(52)44-17-5-8-31(44)33(39)48/h2-4,6-7,9-16,22,28-31,45-46H,5,8,17-21,38H2,1H3,(H2,39,48)(H,40,51)(H,41,50)(H,42,47)(H,43,49)/p+1/t22-,28+,29+,30+,31+/m1/s1
AuxInfo	1/1/N:29,1,2,3,25,4,5,26,8,9,6,7,12,13,10,11,27,32,31,30,33,36,14,16,15,18,17,37,35,34,28,21,19,23,24,22,20,40,39,41,44,42,43,38,52,51,47,45,49,50,48,46/E:(3,4)(6,7)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;d4s5;s6d7;s8d9;s10d11;s12d13;;;;;;;;s25;s25;s19s26;;s15;s14;s16;s21;s20s30;s22s31;s23s29;s24s32;s20s27s28;s19;s37;s22s33;s21s34;s23s35;s24s36;d19;d20;d21;d22;d23;d24;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s25;s25;s26;s26;s27;s27;s28;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s39;s39;s40;s40;s41;s42;s43;s44;s51;s52;s40;/rC:-4.638,1.2937,0;-3.638,1.2923,0;-5.1418,2.1575,0;-3.1367,2.1636,0;-4.6406,3.0288,0;3.0906,5.0466,0;3.9604,3.5454,0;-4.6007,9.6455,0;-6.1045,10.5107,0;3.9604,5.5505,0;4.8302,4.0493,0;-4.0994,10.5168,0;-5.6033,11.382,0;-3.6355,3.0363,0;3.0951,4.0466,0;-5.6007,9.6469,0;4.8346,5.0544,0;-4.5982,11.3895,0;2.9108,.2372,0;.4993,2.5426,0;-.1368,3.9077,0;-2.1394,5.6366,0;-3.5064,6.2685,0;-6.1053,6.7646,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-4.8719,5.9004,0;2.2298,3.5452,0;-3.1368,3.9031,0;-6.4734,8.13,0;-.6381,4.7729,0;1.3645,3.0439,0;-2.6381,4.7699,0;-4.3732,6.7672,0;-6.9721,7.2632,0;.5008,1.5426,0;3.7208,.8236,0;-7.4707,6.3964,0;-1.1394,5.6382,0;.8632,3.9092,0;-3.5049,5.2685,0;-5.24,7.2659,0;3.0136,-.7575,0;-.3675,3.0413,0;-.6355,3.0409,0;-2.6408,6.5019,0;-2.6412,6.7699,0;-6.1037,5.7646,0;5.6998,5.5558,0;-4.0995,12.2563,0;-4.8873,.8603,0;-3.3879,.8593,0;-5.6418,2.156,0;-2.6367,2.1629,0;-4.8925,3.4607,0;2.6569,5.2953,0;3.9605,3.0454,0;-4.3506,9.2125,0;-6.6045,10.5092,0;3.9581,6.0505,0;5.2628,3.7987,0;-3.5994,10.5161,0;-5.8552,11.8139,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-4.4385,5.6511,0;-5.3053,6.1498,0;-5.1212,5.467,0;2.4805,3.1126,0;1.9791,3.9779,0;-2.7034,3.6537,0;-3.5702,4.1524,0;-6.9068,8.3794,0;-6.04,7.8807,0;-1.0707,4.5223,0;-.2055,5.0236,0;1.6152,2.6113,0;-2.2047,4.5205,0;-4.1239,7.2006,0;-7.4054,7.5126,0;3.6694,1.321,0;4.1772,.6194,0;-7.9041,6.6458,0;-7.0373,6.1471,0;-.8901,6.0716,0;1.1125,4.3426,0;-3.9375,5.0179,0;-5.2408,7.7659,0;5.6991,6.0558,0;-3.5995,12.257,0;-7.7201,5.9631,0;
Duplicates	CHEMBL5185861_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185861_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185861_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185861_p7.sdf