CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187889_p0 (2529830)

Formula C₃₅H₃₁NO₇

MW 577.63

InChIKey XMCLUQKUTCSVAP-TVVGNCBLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 43

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.68

logP 6.0974

PSA 109.44

MR 167.013

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.43119

PM7_Total_Energy_ev -6969.05612

PM7_Electronic_Energy_ev -69244.71279

PM7_Dipole_Debye 4.38485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.253

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 550.27

PM7_COSMO_Volue_cubic_ang 679.25

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 9.253

PM7_Energy_Gap_ev 8.233

PM7_Global_Hardness_ev 4.1165

PM7_Global_Softness_ev 0.24292481476982875

PM7_Chemical_Potential_ev -5.1365

PM7_Electronigativity_ev 5.1365

PM7_Back_Donation_Energy_ev -1.029125

PM7_Electrophilicity_ev 3.204619488643265

OPENEYE_Name (1~{R},2~{S},4~{R})-4-hydroxy-1-[[4-[(2-methyl-3-phenyl-phenyl)methoxy]-2-(2-oxochromen-4-yl)oxy-phenyl]methyl]pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)Oc4c5ccccc5oc(=O)c4)CN6CC(CC6C(=O)O)O

Canonical_SMILES O[C@@H]1C[C@H](N(C1)Cc1ccc(cc1Oc1cc(=O)oc2c1cccc2)OCc1cccc(c1C)c1ccccc1)C(=O)O

InChI 1/C35H31NO7/c1-22-25(10-7-12-28(22)23-8-3-2-4-9-23)21-41-27-15-14-24(19-36-20-26(37)16-30(36)35(39)40)32(17-27)42-33-18-34(38)43-31-13-6-5-11-29(31)33/h2-15,17-18,26,30,37H,16,19-21H2,1H3,(H,39,40)/f/h39H

InChI_3D 1S/C35H31NO7/c1-22-25(10-7-12-28(22)23-8-3-2-4-9-23)21-41-27-15-14-24(19-36-20-26(37)16-30(36)35(39)40)32(17-27)42-33-18-34(38)43-31-13-6-5-11-29(31)33/h2-15,17-18,26,30,37H,16,19-21H2,1H3,(H,39,40)/t26-,30+/m1/s1

AuxInfo 1/1/N:33,1,2,3,4,5,6,7,8,11,10,9,13,12,14,29,15,25,34,30,35,21,16,20,19,32,23,17,18,31,22,24,26,27,28,36,41,37,38,40,43,42,39/E:(3,4)(8,9)(39,40)/F:33,1,2,3,4,5,6,7,8,11,10,9,13,12,14,29,15,25,34,30,35,21,16,20,19,32,23,17,18,31,22,24,26,27,28,36,41,37,40,38,43,42,39/E:(3,4)(8,9)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;s6;;s5;d12;;d7s8;s9s16;d10;d11;s12;d17s19;d13s18;s14d15;s15d20;;s18d25;s25;;;;s28s29;s29s30;s21;s20;s19;s30s31s34;d27;d28;s22s27;s28;s32;s24s26;s23s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s35;s35;s40;s41;/rC:-2.1834,12.7923,0;-1.3101,12.3051,0;-3.045,12.2846,0;5.4927,1.6803,0;6.3628,2.1846,0;-2.9932,7.5219,0;-1.2982,11.3,0;-3.0331,11.2795,0;-3.005,8.5219,0;4.6267,2.1816,0;-2.1242,7.0271,0;-.375,4.0413,0;6.3671,3.1904,0;-.3766,5.0413,0;1.3585,5.049,0;-2.1597,10.7821,0;-2.139,9.0322,0;4.6211,3.1816,0;-1.2581,7.5374,0;.4977,3.5426,0;-1.2611,8.5426,0;5.4915,3.6878,0;.4857,5.5477,0;1.3689,4.0439,0;3.7463,4.6859,0;3.7522,3.6796,0;4.6169,5.192,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.3996,9.0502,0;.4993,2.5426,0;-.3892,7.0426,0;.5008,1.5426,0;4.6128,6.192,0;-2.7143,.8292,0;5.4934,4.6919,0;-2.0108,-.7535,0;2.7127,-.3666,0;2.8884,3.1757,0;.4798,6.5477,0;-2.1894,13.2923,0;-.8805,12.5609,0;-3.4806,12.5301,0;5.4929,1.1803,0;6.7955,1.9341,0;-3.424,7.2681,0;-.8616,11.0564,0;-3.4639,11.0256,0;-3.4406,8.7674,0;4.1943,1.9306,0;-2.1205,6.5271,0;-.8073,3.79,0;6.7998,3.441,0;-.8107,5.2894,0;1.7896,5.3022,0;3.3122,4.934,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.6534,9.481,0;-.1458,8.6194,0;.0312,9.3041,0;.9993,2.5434,0;-.0007,2.5418,0;-.1417,7.477,0;-.6366,6.6081,0;-2.4677,-.9566,0;2.8664,-.8424,0;

Duplicates CHEMBL5187889_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187889_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187889_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187889_p0.sdf

Formula	C₃₅H₃₁NO₇
MW	577.63
InChIKey	XMCLUQKUTCSVAP-TVVGNCBLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	43
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.68
logP	6.0974
PSA	109.44
MR	167.013
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.43119
PM7_Total_Energy_ev	-6969.05612
PM7_Electronic_Energy_ev	-69244.71279
PM7_Dipole_Debye	4.38485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.253
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	550.27
PM7_COSMO_Volue_cubic_ang	679.25
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	9.253
PM7_Energy_Gap_ev	8.233
PM7_Global_Hardness_ev	4.1165
PM7_Global_Softness_ev	0.24292481476982875
PM7_Chemical_Potential_ev	-5.1365
PM7_Electronigativity_ev	5.1365
PM7_Back_Donation_Energy_ev	-1.029125
PM7_Electrophilicity_ev	3.204619488643265
OPENEYE_Name	(1~{R},2~{S},4~{R})-4-hydroxy-1-[[4-[(2-methyl-3-phenyl-phenyl)methoxy]-2-(2-oxochromen-4-yl)oxy-phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)c2cccc(c2C)COc3ccc(c(c3)Oc4c5ccccc5oc(=O)c4)CN6CC(CC6C(=O)O)O
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)Cc1ccc(cc1Oc1cc(=O)oc2c1cccc2)OCc1cccc(c1C)c1ccccc1)C(=O)O
InChI	1/C35H31NO7/c1-22-25(10-7-12-28(22)23-8-3-2-4-9-23)21-41-27-15-14-24(19-36-20-26(37)16-30(36)35(39)40)32(17-27)42-33-18-34(38)43-31-13-6-5-11-29(31)33/h2-15,17-18,26,30,37H,16,19-21H2,1H3,(H,39,40)/f/h39H
InChI_3D	1S/C35H31NO7/c1-22-25(10-7-12-28(22)23-8-3-2-4-9-23)21-41-27-15-14-24(19-36-20-26(37)16-30(36)35(39)40)32(17-27)42-33-18-34(38)43-31-13-6-5-11-29(31)33/h2-15,17-18,26,30,37H,16,19-21H2,1H3,(H,39,40)/t26-,30+/m1/s1
AuxInfo	1/1/N:33,1,2,3,4,5,6,7,8,11,10,9,13,12,14,29,15,25,34,30,35,21,16,20,19,32,23,17,18,31,22,24,26,27,28,36,41,37,38,40,43,42,39/E:(3,4)(8,9)(39,40)/F:33,1,2,3,4,5,6,7,8,11,10,9,13,12,14,29,15,25,34,30,35,21,16,20,19,32,23,17,18,31,22,24,26,27,28,36,41,37,40,38,43,42,39/E:(3,4)(8,9)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2;d3;d6;s4;s6;;s5;d12;;d7s8;s9s16;d10;d11;s12;d17s19;d13s18;s14d15;s15d20;;s18d25;s25;;;;s28s29;s29s30;s21;s20;s19;s30s31s34;d27;d28;s22s27;s28;s32;s24s26;s23s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s25;s29;s29;s30;s30;s31;s32;s33;s33;s33;s34;s34;s35;s35;s40;s41;/rC:-2.1834,12.7923,0;-1.3101,12.3051,0;-3.045,12.2846,0;5.4927,1.6803,0;6.3628,2.1846,0;-2.9932,7.5219,0;-1.2982,11.3,0;-3.0331,11.2795,0;-3.005,8.5219,0;4.6267,2.1816,0;-2.1242,7.0271,0;-.375,4.0413,0;6.3671,3.1904,0;-.3766,5.0413,0;1.3585,5.049,0;-2.1597,10.7821,0;-2.139,9.0322,0;4.6211,3.1816,0;-1.2581,7.5374,0;.4977,3.5426,0;-1.2611,8.5426,0;5.4915,3.6878,0;.4857,5.5477,0;1.3689,4.0439,0;3.7463,4.6859,0;3.7522,3.6796,0;4.6169,5.192,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.3996,9.0502,0;.4993,2.5426,0;-.3892,7.0426,0;.5008,1.5426,0;4.6128,6.192,0;-2.7143,.8292,0;5.4934,4.6919,0;-2.0108,-.7535,0;2.7127,-.3666,0;2.8884,3.1757,0;.4798,6.5477,0;-2.1894,13.2923,0;-.8805,12.5609,0;-3.4806,12.5301,0;5.4929,1.1803,0;6.7955,1.9341,0;-3.424,7.2681,0;-.8616,11.0564,0;-3.4639,11.0256,0;-3.4406,8.7674,0;4.1943,1.9306,0;-2.1205,6.5271,0;-.8073,3.79,0;6.7998,3.441,0;-.8107,5.2894,0;1.7896,5.3022,0;3.3122,4.934,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.6534,9.481,0;-.1458,8.6194,0;.0312,9.3041,0;.9993,2.5434,0;-.0007,2.5418,0;-.1417,7.477,0;-.6366,6.6081,0;-2.4677,-.9566,0;2.8664,-.8424,0;
Duplicates	CHEMBL5187889_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187889_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187889_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187889_p0.sdf