CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198821_p7 (2541755)

Formula C₃₂H₂₅Cl₂NO₇

MW 606.46

InChIKey ZFYXSWFEKLCBTH-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 42

Number_Rings 6

Number_Bonds 73

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

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 3.52

logP 6.7962

PSA 110.64

MR 165.099

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.22961

PM7_Total_Energy_ev -7052.37531

PM7_Electronic_Energy_ev -71126.37852

PM7_Dipole_Debye 7.04346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -1.518

PM7_COSMO_Area_square_ang 517.59

PM7_COSMO_Volue_cubic_ang 681.41

PM7_Electron_Affinity_ev 1.518

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 7.326

PM7_Global_Hardness_ev 3.663

PM7_Global_Softness_ev 0.273000273000273

PM7_Chemical_Potential_ev -5.181

PM7_Electronigativity_ev 5.181

PM7_Back_Donation_Energy_ev -0.91575

PM7_Electrophilicity_ev 3.6640405405405407

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-pyrrolidin-1-ium-2-carboxylate

SMILES c1ccc2c(c1)ccc3c2oc(=O)cc3Oc4cc(c(cc4C[NH+]5CC(CC5C(=O)[O-])O)Cl)OCc6cccc(c6)Cl

Canonical_SMILES Clc1cccc(c1)COc1cc(Oc2cc(=O)oc3c2ccc2c3cccc2)c(cc1Cl)C[N@@H+]1C[C@@H](C[C@H]1C(=O)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/h35H

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)/p+1/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:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s33;/rC:5.2398,7.6403,0;4.565,8.3951,0;-6.6037,4.2426,0;4.9248,6.676,0;3.5753,8.1855,0;3.6237,5.5103,0;2.6362,5.3059,0;-5.626,4.4526,0;-7.2757,4.9902,0;-5.9855,6.1501,0;-2.3268,3.3726,0;-1.7057,5.2791,0;3.9356,6.4744,0;3.2609,7.2291,0;1.96,6.058,0;-5.3135,5.4026,0;-1.3437,3.5823,0;2.2714,7.0143,0;-1.0382,4.5345,0;-2.6888,5.0694,0;-6.97,5.9477,0;-3.0043,4.1151,0;.3076,6.5961,0;.9817,5.8508,0;.6192,7.5524,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.673,2.8406,0;-4.3348,5.6083,0;.5008,1.5426,0;-.0502,8.2953,0;-2.7143,.8292,0;1.6046,7.7632,0;-2.0108,-.7535,0;2.7127,-.3666,0;.6733,4.8995,0;-3.3562,5.814,0;-7.6386,6.6914,0;-3.9823,3.9064,0;5.7291,7.743,0;4.7205,8.8703,0;-6.7579,3.767,0;5.2575,6.3028,0;3.2416,8.5578,0;3.9575,5.1381,0;2.4802,4.8309,0;-5.2917,4.0808,0;-7.7646,4.8852,0;-5.8292,6.6251,0;-2.4796,2.8965,0;-1.5508,5.7545,0;-.1814,6.4918,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.4377,6.0976,0;-4.232,5.119,0;2.8664,-.8424,0;.835,1.9145,0;

Duplicates CHEMBL5198821_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198821_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198821_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198821_p7.sdf

Formula	C₃₂H₂₅Cl₂NO₇
MW	606.46
InChIKey	ZFYXSWFEKLCBTH-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	42
Number_Rings	6
Number_Bonds	73
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
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	3.52
logP	6.7962
PSA	110.64
MR	165.099
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.22961
PM7_Total_Energy_ev	-7052.37531
PM7_Electronic_Energy_ev	-71126.37852
PM7_Dipole_Debye	7.04346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-1.518
PM7_COSMO_Area_square_ang	517.59
PM7_COSMO_Volue_cubic_ang	681.41
PM7_Electron_Affinity_ev	1.518
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	7.326
PM7_Global_Hardness_ev	3.663
PM7_Global_Softness_ev	0.273000273000273
PM7_Chemical_Potential_ev	-5.181
PM7_Electronigativity_ev	5.181
PM7_Back_Donation_Energy_ev	-0.91575
PM7_Electrophilicity_ev	3.6640405405405407
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-pyrrolidin-1-ium-2-carboxylate
SMILES	c1ccc2c(c1)ccc3c2oc(=O)cc3Oc4cc(c(cc4C[NH+]5CC(CC5C(=O)[O-])O)Cl)OCc6cccc(c6)Cl
Canonical_SMILES	Clc1cccc(c1)COc1cc(Oc2cc(=O)oc3c2ccc2c3cccc2)c(cc1Cl)C[N@@H+]1C[C@@H](C[C@H]1C(=O)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/h35H
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)/p+1/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:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38;s33;/rC:5.2398,7.6403,0;4.565,8.3951,0;-6.6037,4.2426,0;4.9248,6.676,0;3.5753,8.1855,0;3.6237,5.5103,0;2.6362,5.3059,0;-5.626,4.4526,0;-7.2757,4.9902,0;-5.9855,6.1501,0;-2.3268,3.3726,0;-1.7057,5.2791,0;3.9356,6.4744,0;3.2609,7.2291,0;1.96,6.058,0;-5.3135,5.4026,0;-1.3437,3.5823,0;2.2714,7.0143,0;-1.0382,4.5345,0;-2.6888,5.0694,0;-6.97,5.9477,0;-3.0043,4.1151,0;.3076,6.5961,0;.9817,5.8508,0;.6192,7.5524,0;-1.9056,.241,0;;1.3133,.9518,0;-.3065,.9518,0;1.0015,0,0;-.673,2.8406,0;-4.3348,5.6083,0;.5008,1.5426,0;-.0502,8.2953,0;-2.7143,.8292,0;1.6046,7.7632,0;-2.0108,-.7535,0;2.7127,-.3666,0;.6733,4.8995,0;-3.3562,5.814,0;-7.6386,6.6914,0;-3.9823,3.9064,0;5.7291,7.743,0;4.7205,8.8703,0;-6.7579,3.767,0;5.2575,6.3028,0;3.2416,8.5578,0;3.9575,5.1381,0;2.4802,4.8309,0;-5.2917,4.0808,0;-7.7646,4.8852,0;-5.8292,6.6251,0;-2.4796,2.8965,0;-1.5508,5.7545,0;-.1814,6.4918,0;.0518,-.4973,0;-.4893,-.1031,0;1.5638,1.3845,0;1.7697,.7476,0;-.5571,1.3845,0;.9488,-.4972,0;-.3021,3.1759,0;-1.0438,2.5052,0;-4.4377,6.0976,0;-4.232,5.119,0;2.8664,-.8424,0;.835,1.9145,0;
Duplicates	CHEMBL5198821_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198821_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198821_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198821_p7.sdf