CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103605_s0 (3710)

Formula C₃₃H₃₂Cl₂N₂O₇

MW 639.53

InChIKey ZXXCWRYARSIMPM-GLAYEKRENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 6.36

logP 6.333

PSA 109.23

MR 166.074

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.88941

PM7_Total_Energy_ev -7456.27725

PM7_Electronic_Energy_ev -80575.02059

PM7_Dipole_Debye 6.70077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.765

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 551.44

PM7_COSMO_Volue_cubic_ang 740.21

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 8.765

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -4.6535

PM7_Electronigativity_ev 4.6535

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 2.6334746746929345

OPENEYE_Name (2~{R})-3,3-bis(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-[(4-methoxy-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid

SMILES c1cc(c(cc1CCOC(c2ccc(cc2)Cl)(c3ccc(cc3)Cl)C(C(=O)O)Oc4nc5c(c(n4)OC)CCC5)OC)OC

Canonical_SMILES COc1cc(CCOC([C@H](C(=O)O)Oc2nc3CCCc3c(n2)OC)(c2ccc(cc2)Cl)c2ccc(cc2)Cl)ccc1OC

InChI 1/C33H32Cl2N2O7/c1-40-27-16-7-20(19-28(27)41-2)17-18-43-33(21-8-12-23(34)13-9-21,22-10-14-24(35)15-11-22)29(31(38)39)44-32-36-26-6-4-5-25(26)30(37-32)42-3/h7-16,19,29H,4-6,17-18H2,1-3H3,(H,38,39)/f/h38H

InChI_3D 1S/C33H32Cl2N2O7/c1-40-27-16-7-20(19-28(27)41-2)17-18-43-33(21-8-12-23(34)13-9-21,22-10-14-24(35)15-11-22)29(31(38)39)44-32-36-26-6-4-5-25(26)30(37-32)42-3/h7-16,19,29H,4-6,17-18H2,1-3H3,(H,38,39)/t29-/m0/s1

AuxInfo 1/1/N:27,28,29,26,24,25,1,2,3,4,5,7,8,9,10,6,30,31,11,15,13,14,18,19,12,20,16,17,32,21,23,22,33,43,44,34,35,36,37,38,39,40,42,41/E:(8,9,10,11)(12,13,14,15)(21,22)(23,24)(34,35)(38,39)/F:27,28,29,26,24,25,1,2,3,4,5,7,8,9,10,6,30,31,11,15,13,14,18,19,12,20,16,17,32,21,23,22,33,43,44,34,35,37,36,38,39,40,42,41/E:(8,9,10,11)(12,13,14,15)(21,22)(23,24)(34,35)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;;s2d3;s4d5;s1d11;s6;s11d16;s7d8;s9d10;d12;s12;;;s12;s20;s24s25;;;;s15;s30;s23;s13s14s32;s20d22;d21s22;d23;s23;s16s27;s17s28;s21s29;s22s32;s31s33;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s37;/rC:-1.0049,2.9999,0;-4.1126,-.6383,0;-4.1102,-2.3733,0;-2.7283,-3.7513,0;-.9933,-3.7489,0;-1.002,3.9999,0;-5.1178,-.6397,0;-5.1154,-2.3747,0;-2.7269,-4.7565,0;-.9919,-4.7541,0;-2.74,3,0;1.736,1.0058,0;-3.6139,-1.5051,0;-1.8615,-3.2526,0;-1.8695,2.4974,0;-1.8725,4.5025,0;-2.7459,4.0052,0;-5.6243,-1.5079,0;-1.8586,-5.263,0;1.736,-.0013,0;.868,1.5137,0;;.1361,-1.4998,0;2.6938,1.3168,0;2.6938,-.3126,0;3.2858,.5022,0;-1.0019,5.9999,0;-4.478,4.0052,0;1.734,3.0137,0;-1.8681,1.4974,0;-1.8667,.4974,0;-.8639,-1.5012,0;-1.8639,-1.5026,0;.868,-.4979,0;0,1.0058,0;.6349,-.6331,0;.6373,-2.3651,0;-1.8695,5.5025,0;-3.6119,4.5052,0;.868,2.5137,0;-.8653,-.5012,0;-1.8653,-.5026,0;-6.6243,-1.5093,0;-1.8572,-6.263,0;-.5719,2.7498,0;-3.8626,-.2053,0;-3.859,-2.8056,0;-3.1613,-3.5013,0;-.561,-3.4977,0;-.5686,4.2492,0;-5.3672,-.2063,0;-5.3635,-2.8088,0;-3.1603,-5.0059,0;-.5578,-5.0022,0;-3.1723,2.7488,0;2.4905,1.7736,0;3.1268,1.5668,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;-.7532,5.5662,0;-1.2506,6.4337,0;-.5682,6.2486,0;-4.228,3.5722,0;-4.7279,4.4383,0;-4.911,3.7553,0;1.984,2.5807,0;1.484,3.4467,0;2.167,3.2637,0;-1.3681,1.4981,0;-2.3681,1.4967,0;-1.3667,.4981,0;-2.3667,.4967,0;-.8632,-2.0012,0;1.1373,-2.3644,0;

Duplicates CHEMBL103605_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103605_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103605_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103605_s0.sdf

Formula	C₃₃H₃₂Cl₂N₂O₇
MW	639.53
InChIKey	ZXXCWRYARSIMPM-GLAYEKRENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	6.36
logP	6.333
PSA	109.23
MR	166.074
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.88941
PM7_Total_Energy_ev	-7456.27725
PM7_Electronic_Energy_ev	-80575.02059
PM7_Dipole_Debye	6.70077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.765
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	551.44
PM7_COSMO_Volue_cubic_ang	740.21
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	8.765
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-4.6535
PM7_Electronigativity_ev	4.6535
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	2.6334746746929345
OPENEYE_Name	(2~{R})-3,3-bis(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-[(4-methoxy-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-yl)oxy]propanoic acid
SMILES	c1cc(c(cc1CCOC(c2ccc(cc2)Cl)(c3ccc(cc3)Cl)C(C(=O)O)Oc4nc5c(c(n4)OC)CCC5)OC)OC
Canonical_SMILES	COc1cc(CCOC([C@H](C(=O)O)Oc2nc3CCCc3c(n2)OC)(c2ccc(cc2)Cl)c2ccc(cc2)Cl)ccc1OC
InChI	1/C33H32Cl2N2O7/c1-40-27-16-7-20(19-28(27)41-2)17-18-43-33(21-8-12-23(34)13-9-21,22-10-14-24(35)15-11-22)29(31(38)39)44-32-36-26-6-4-5-25(26)30(37-32)42-3/h7-16,19,29H,4-6,17-18H2,1-3H3,(H,38,39)/f/h38H
InChI_3D	1S/C33H32Cl2N2O7/c1-40-27-16-7-20(19-28(27)41-2)17-18-43-33(21-8-12-23(34)13-9-21,22-10-14-24(35)15-11-22)29(31(38)39)44-32-36-26-6-4-5-25(26)30(37-32)42-3/h7-16,19,29H,4-6,17-18H2,1-3H3,(H,38,39)/t29-/m0/s1
AuxInfo	1/1/N:27,28,29,26,24,25,1,2,3,4,5,7,8,9,10,6,30,31,11,15,13,14,18,19,12,20,16,17,32,21,23,22,33,43,44,34,35,36,37,38,39,40,42,41/E:(8,9,10,11)(12,13,14,15)(21,22)(23,24)(34,35)(38,39)/F:27,28,29,26,24,25,1,2,3,4,5,7,8,9,10,6,30,31,11,15,13,14,18,19,12,20,16,17,32,21,23,22,33,43,44,34,35,37,36,38,39,40,42,41/E:(8,9,10,11)(12,13,14,15)(21,22)(23,24)(34,35)/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2;s3;d4;s5;;;s2d3;s4d5;s1d11;s6;s11d16;s7d8;s9d10;d12;s12;;;s12;s20;s24s25;;;;s15;s30;s23;s13s14s32;s20d22;d21s22;d23;s23;s16s27;s17s28;s21s29;s22s32;s31s33;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s31;s31;s32;s37;/rC:-1.0049,2.9999,0;-4.1126,-.6383,0;-4.1102,-2.3733,0;-2.7283,-3.7513,0;-.9933,-3.7489,0;-1.002,3.9999,0;-5.1178,-.6397,0;-5.1154,-2.3747,0;-2.7269,-4.7565,0;-.9919,-4.7541,0;-2.74,3,0;1.736,1.0058,0;-3.6139,-1.5051,0;-1.8615,-3.2526,0;-1.8695,2.4974,0;-1.8725,4.5025,0;-2.7459,4.0052,0;-5.6243,-1.5079,0;-1.8586,-5.263,0;1.736,-.0013,0;.868,1.5137,0;;.1361,-1.4998,0;2.6938,1.3168,0;2.6938,-.3126,0;3.2858,.5022,0;-1.0019,5.9999,0;-4.478,4.0052,0;1.734,3.0137,0;-1.8681,1.4974,0;-1.8667,.4974,0;-.8639,-1.5012,0;-1.8639,-1.5026,0;.868,-.4979,0;0,1.0058,0;.6349,-.6331,0;.6373,-2.3651,0;-1.8695,5.5025,0;-3.6119,4.5052,0;.868,2.5137,0;-.8653,-.5012,0;-1.8653,-.5026,0;-6.6243,-1.5093,0;-1.8572,-6.263,0;-.5719,2.7498,0;-3.8626,-.2053,0;-3.859,-2.8056,0;-3.1613,-3.5013,0;-.561,-3.4977,0;-.5686,4.2492,0;-5.3672,-.2063,0;-5.3635,-2.8088,0;-3.1603,-5.0059,0;-.5578,-5.0022,0;-3.1723,2.7488,0;2.4905,1.7736,0;3.1268,1.5668,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;-.7532,5.5662,0;-1.2506,6.4337,0;-.5682,6.2486,0;-4.228,3.5722,0;-4.7279,4.4383,0;-4.911,3.7553,0;1.984,2.5807,0;1.484,3.4467,0;2.167,3.2637,0;-1.3681,1.4981,0;-2.3681,1.4967,0;-1.3667,.4981,0;-2.3667,.4967,0;-.8632,-2.0012,0;1.1373,-2.3644,0;
Duplicates	CHEMBL103605_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103605_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103605_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103605_s0.sdf