CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198821_p0 (2541754)

Formula C₃₂H₂₅Cl₂NO₇

MW 606.46

InChIKey ZFYXSWFEKLCBTH-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 72

Rotat_Bonds 10

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 2.81

logP 6.582

PSA 109.44

MR 164.137

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.59884

PM7_Total_Energy_ev -7053.19219

PM7_Electronic_Energy_ev -72220.88642

PM7_Dipole_Debye 2.532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.982

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 497.41

PM7_COSMO_Volue_cubic_ang 682.17

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 8.982

PM7_Energy_Gap_ev 7.665

PM7_Global_Hardness_ev 3.8325

PM7_Global_Softness_ev 0.2609262883235486

PM7_Chemical_Potential_ev -5.1495

PM7_Electronigativity_ev 5.1495

PM7_Back_Donation_Energy_ev -0.958125

PM7_Electrophilicity_ev 3.4595368884540116

OPENEYE_Name (1~{R},2~{S},4~{R})-1-[[5-chloro-4-[(3-chlorophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]-4-hydroxy-pyrrolidine-2-carboxylic acid

SMILES c1ccc2c(c1)ccc3c2oc(=O)cc3Oc4cc(c(cc4CN5CC(CC5C(=O)O)O)Cl)OCc6cccc(c6)Cl

Canonical_SMILES O[C@@H]1C[C@H](N(C1)Cc1cc(Cl)c(cc1Oc1cc(=O)oc2c1ccc1c2cccc1)OCc1cccc(c1)Cl)C(=O)O

InChI 1/C32H25Cl2NO7/c33-21-6-3-4-18(10-21)17-40-29-13-27(20(11-25(29)34)15-35-16-22(36)12-26(35)32(38)39)41-28-14-30(37)42-31-23-7-2-1-5-19(23)8-9-24(28)31/h1-11,13-14,22,26,36H,12,15-17H2,(H,38,39)/f/h38H

InChI_3D 1S/C32H25Cl2NO7/c33-21-6-3-4-18(10-21)17-40-29-13-27(20(11-25(29)34)15-35-16-22(36)12-26(35)32(38)39)41-28-14-30(37)42-31-23-7-2-1-5-19(23)8-9-24(28)31/h1-11,13-14,22,26,36H,12,15-17H2,(H,38,39)/t22-,26+/m1/s1

AuxInfo 1/1/N:1,2,3,8,4,9,5,6,7,10,11,27,12,23,31,28,32,16,13,17,21,30,14,15,22,29,19,24,20,25,18,26,41,42,33,38,34,35,37,40,39,36/E:(38,39)/F:1,2,3,8,4,9,5,6,7,10,11,27,12,23,31,28,32,16,13,17,21,30,14,15,22,29,19,24,20,25,18,26,41,42,33,38,34,37,35,40,39,36/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;d3;s3;;;;d4s6;d5s13;s7;s8d10;d11;s14d15;d12s17;s12;d9s10;s11d20;;s15d23;s23;;;;s26s27;s27s28;s17;s16;s28s29s31;d25;d26;s18s25;s26;s30;s19s24;s20s32;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s27;s27;s28;s28;s29;s30;s31;s31;s32;s32;s37;s38;/rC:-7.1049,2.125,0;-7.1123,3.1374,0;3.9499,7.5658,0;-6.2238,1.6224,0;-6.2384,3.6471,0;-4.4769,1.6331,0;-3.6081,2.1453,0;3.0847,7.0644,0;3.9454,8.5709,0;2.2105,8.5632,0;1.3668,4.0478,0;-.3742,5.0426,0;-5.3556,2.1376,0;-5.3629,3.15,0;-3.6126,3.1566,0;2.215,7.558,0;.4977,3.5426,0;-4.4858,3.6557,0;-.3683,4.0425,0;.4948,5.5478,0;3.0757,9.0748,0;1.3697,5.0529,0;-2.7503,4.6654,0;-2.7488,3.6605,0;-3.6235,5.1643,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.4993,2.5426,0;1.3519,7.0529,0;.5008,1.5426,0;-3.6269,6.1643,0;-2.7143,.8292,0;-4.4951,4.6584,0;-2.0108,-.7535,0;2.7127,-.3666,0;-1.8813,3.163,0;.4889,6.5477,0;3.0712,10.0747,0;2.2342,5.5555,0;-7.5364,1.8723,0;-7.5467,3.3849,0;4.3837,7.3171,0;-6.2194,1.1224,0;-6.2413,4.1471,0;-4.474,1.1332,0;-3.1734,1.8982,0;3.0869,6.5644,0;4.3781,8.8216,0;1.7756,8.81,0;1.7998,3.7978,0;-.8083,5.2906,0;-2.318,4.9167,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;.9993,2.5434,0;-.0007,2.5418,0;1.0994,7.4844,0;1.6045,6.6213,0;-2.4677,-.9566,0;2.8664,-.8424,0;

Duplicates CHEMBL5198821_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198821_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198821_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198821_p0.sdf

Formula	C₃₂H₂₅Cl₂NO₇
MW	606.46
InChIKey	ZFYXSWFEKLCBTH-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	72
Rotat_Bonds	10
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	2.81
logP	6.582
PSA	109.44
MR	164.137
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.59884
PM7_Total_Energy_ev	-7053.19219
PM7_Electronic_Energy_ev	-72220.88642
PM7_Dipole_Debye	2.532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.982
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	497.41
PM7_COSMO_Volue_cubic_ang	682.17
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	8.982
PM7_Energy_Gap_ev	7.665
PM7_Global_Hardness_ev	3.8325
PM7_Global_Softness_ev	0.2609262883235486
PM7_Chemical_Potential_ev	-5.1495
PM7_Electronigativity_ev	5.1495
PM7_Back_Donation_Energy_ev	-0.958125
PM7_Electrophilicity_ev	3.4595368884540116
OPENEYE_Name	(1~{R},2~{S},4~{R})-1-[[5-chloro-4-[(3-chlorophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]-4-hydroxy-pyrrolidine-2-carboxylic acid
SMILES	c1ccc2c(c1)ccc3c2oc(=O)cc3Oc4cc(c(cc4CN5CC(CC5C(=O)O)O)Cl)OCc6cccc(c6)Cl
Canonical_SMILES	O[C@@H]1C[C@H](N(C1)Cc1cc(Cl)c(cc1Oc1cc(=O)oc2c1ccc1c2cccc1)OCc1cccc(c1)Cl)C(=O)O
InChI	1/C32H25Cl2NO7/c33-21-6-3-4-18(10-21)17-40-29-13-27(20(11-25(29)34)15-35-16-22(36)12-26(35)32(38)39)41-28-14-30(37)42-31-23-7-2-1-5-19(23)8-9-24(28)31/h1-11,13-14,22,26,36H,12,15-17H2,(H,38,39)/f/h38H
InChI_3D	1S/C32H25Cl2NO7/c33-21-6-3-4-18(10-21)17-40-29-13-27(20(11-25(29)34)15-35-16-22(36)12-26(35)32(38)39)41-28-14-30(37)42-31-23-7-2-1-5-19(23)8-9-24(28)31/h1-11,13-14,22,26,36H,12,15-17H2,(H,38,39)/t22-,26+/m1/s1
AuxInfo	1/1/N:1,2,3,8,4,9,5,6,7,10,11,27,12,23,31,28,32,16,13,17,21,30,14,15,22,29,19,24,20,25,18,26,41,42,33,38,34,35,37,40,39,36/E:(38,39)/F:1,2,3,8,4,9,5,6,7,10,11,27,12,23,31,28,32,16,13,17,21,30,14,15,22,29,19,24,20,25,18,26,41,42,33,38,34,37,35,40,39,36/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d6;d3;s3;;;;d4s6;d5s13;s7;s8d10;d11;s14d15;d12s17;s12;d9s10;s11d20;;s15d23;s23;;;;s26s27;s27s28;s17;s16;s28s29s31;d25;d26;s18s25;s26;s30;s19s24;s20s32;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s23;s27;s27;s28;s28;s29;s30;s31;s31;s32;s32;s37;s38;/rC:-7.1049,2.125,0;-7.1123,3.1374,0;3.9499,7.5658,0;-6.2238,1.6224,0;-6.2384,3.6471,0;-4.4769,1.6331,0;-3.6081,2.1453,0;3.0847,7.0644,0;3.9454,8.5709,0;2.2105,8.5632,0;1.3668,4.0478,0;-.3742,5.0426,0;-5.3556,2.1376,0;-5.3629,3.15,0;-3.6126,3.1566,0;2.215,7.558,0;.4977,3.5426,0;-4.4858,3.6557,0;-.3683,4.0425,0;.4948,5.5478,0;3.0757,9.0748,0;1.3697,5.0529,0;-2.7503,4.6654,0;-2.7488,3.6605,0;-3.6235,5.1643,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;.4993,2.5426,0;1.3519,7.0529,0;.5008,1.5426,0;-3.6269,6.1643,0;-2.7143,.8292,0;-4.4951,4.6584,0;-2.0108,-.7535,0;2.7127,-.3666,0;-1.8813,3.163,0;.4889,6.5477,0;3.0712,10.0747,0;2.2342,5.5555,0;-7.5364,1.8723,0;-7.5467,3.3849,0;4.3837,7.3171,0;-6.2194,1.1224,0;-6.2413,4.1471,0;-4.474,1.1332,0;-3.1734,1.8982,0;3.0869,6.5644,0;4.3781,8.8216,0;1.7756,8.81,0;1.7998,3.7978,0;-.8083,5.2906,0;-2.318,4.9167,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;.9993,2.5434,0;-.0007,2.5418,0;1.0994,7.4844,0;1.6045,6.6213,0;-2.4677,-.9566,0;2.8664,-.8424,0;
Duplicates	CHEMBL5198821_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198821_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198821_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198821_p0.sdf