CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188518_p0 (2530504)

Formula C₃₂H₂₃ClN₂O₆

MW 567

InChIKey VAMMGAIXRMIXAK-YLHGWYNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.3

logP 6.29688

PSA 113

MR 157.873

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.23347

PM7_Total_Energy_ev -6648.51479

PM7_Electronic_Energy_ev -65399.43957

PM7_Dipole_Debye 5.44742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.047

PM7_LUMO_Energy_ev -1.392

PM7_COSMO_Area_square_ang 492.5

PM7_COSMO_Volue_cubic_ang 657.04

PM7_Electron_Affinity_ev 1.392

PM7_Ionization_Energy_ev 9.047

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -5.2195

PM7_Electronigativity_ev 5.2195

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 3.558873971260614

OPENEYE_Name 1-[[5-chloro-4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]azetidine-3-carboxylic acid

SMILES C(#N)c1cccc(c1)COc2cc(c(cc2Cl)CN3CC(C3)C(=O)O)Oc4c5ccc6ccccc6c5oc(=O)c4

Canonical_SMILES N#Cc1cccc(c1)COc1cc(Oc2cc(=O)oc3c2ccc2c3cccc2)c(cc1Cl)CN1CC(C1)C(=O)O

InChI 1/C32H23ClN2O6/c33-26-11-22(15-35-16-23(17-35)32(37)38)27(12-29(26)39-18-20-5-3-4-19(10-20)14-34)40-28-13-30(36)41-31-24-7-2-1-6-21(24)8-9-25(28)31/h1-13,23H,15-18H2,(H,37,38)/f/h37H

InChI_3D 1S/C32H23ClN2O6/c33-26-11-22(15-35-16-23(17-35)32(37)38)27(12-29(26)39-18-20-5-3-4-19(10-20)14-34)40-28-13-30(36)41-31-24-7-2-1-6-21(24)8-9-25(28)31/h1-13,23H,15-18H2,(H,37,38)

AuxInfo 1/1/N:2,3,4,5,10,6,7,8,9,11,12,13,24,1,31,28,29,32,14,18,15,19,30,16,17,23,21,25,22,26,20,27,41,33,34,35,36,38,40,39,37/E:(16,17)(37,38)/F:2,3,4,5,10,6,7,8,9,11,12,13,24,1,31,28,29,32,14,18,15,19,30,16,17,23,21,25,22,26,20,27,41,33,34,35,38,36,40,39,37/E:(16,17)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;;;s1s5d11;d6s8;d7s15;s9;d10s11;d12;s16d17;d13s19;s13;s12d22;;s17d24;s24;;;;s27s28s29;s19;s18;t1;s28s29s31;d26;d27;s20s26;s27;s21s25;s22s32;s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s28;s28;s29;s29;s30;s31;s31;s32;s32;s38;/rC:1.8852,7.9673,0;6.7771,-3.9921,0;7.5007,-3.284,0;4.5283,8.1311,0;3.5641,8.3963,0;5.7996,-3.7209,0;7.2467,-2.3048,0;4.5764,-2.4737,0;4.3277,-1.4964,0;4.7792,7.1577,0;3.0992,6.7246,0;2.1726,3.3744,0;4.1052,2.8398,0;2.8482,7.698,0;5.5536,-2.7418,0;6.2771,-2.0337,0;5.0485,-.787,0;4.0659,6.4495,0;2.4264,2.4018,0;6.0179,-1.055,0;3.3914,2.1394,0;3.8514,3.8125,0;2.8838,4.0847,0;5.5116,.888,0;4.7975,.181,0;6.481,.6198,0;-.0051,-1,0;.0051,.9999,0;.9999,-.0051,0;;1.7157,1.6983,0;4.3156,5.4812,0;.9222,8.2367,0;1.005,.9948,0;7.193,1.322,0;-.8737,-1.4956,0;6.736,-.3551,0;.8584,-1.5044,0;3.8333,.4461,0;4.5652,4.5128,0;2.6313,5.0523,0;6.9018,-4.4763,0;7.9824,-3.4179,0;4.8847,8.4818,0;3.4393,8.8804,0;5.4417,-4.0701,0;7.6035,-1.9546,0;4.2196,-2.824,0;3.8461,-1.362,0;5.2613,7.0251,0;2.7412,6.3755,0;1.6901,3.5056,0;4.5871,2.7066,0;5.3854,1.3718,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;2.0674,1.3429,0;1.364,2.0536,0;4.7997,5.606,0;3.8314,5.3564,0;.8558,-2.0044,0;

Duplicates CHEMBL5188518_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188518_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188518_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188518_p0.sdf

Formula	C₃₂H₂₃ClN₂O₆
MW	567
InChIKey	VAMMGAIXRMIXAK-YLHGWYNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.3
logP	6.29688
PSA	113
MR	157.873
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.23347
PM7_Total_Energy_ev	-6648.51479
PM7_Electronic_Energy_ev	-65399.43957
PM7_Dipole_Debye	5.44742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.047
PM7_LUMO_Energy_ev	-1.392
PM7_COSMO_Area_square_ang	492.5
PM7_COSMO_Volue_cubic_ang	657.04
PM7_Electron_Affinity_ev	1.392
PM7_Ionization_Energy_ev	9.047
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-5.2195
PM7_Electronigativity_ev	5.2195
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	3.558873971260614
OPENEYE_Name	1-[[5-chloro-4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]azetidine-3-carboxylic acid
SMILES	C(#N)c1cccc(c1)COc2cc(c(cc2Cl)CN3CC(C3)C(=O)O)Oc4c5ccc6ccccc6c5oc(=O)c4
Canonical_SMILES	N#Cc1cccc(c1)COc1cc(Oc2cc(=O)oc3c2ccc2c3cccc2)c(cc1Cl)CN1CC(C1)C(=O)O
InChI	1/C32H23ClN2O6/c33-26-11-22(15-35-16-23(17-35)32(37)38)27(12-29(26)39-18-20-5-3-4-19(10-20)14-34)40-28-13-30(36)41-31-24-7-2-1-6-21(24)8-9-25(28)31/h1-13,23H,15-18H2,(H,37,38)/f/h37H
InChI_3D	1S/C32H23ClN2O6/c33-26-11-22(15-35-16-23(17-35)32(37)38)27(12-29(26)39-18-20-5-3-4-19(10-20)14-34)40-28-13-30(36)41-31-24-7-2-1-6-21(24)8-9-25(28)31/h1-13,23H,15-18H2,(H,37,38)
AuxInfo	1/1/N:2,3,4,5,10,6,7,8,9,11,12,13,24,1,31,28,29,32,14,18,15,19,30,16,17,23,21,25,22,26,20,27,41,33,34,35,36,38,40,39,37/E:(16,17)(37,38)/F:2,3,4,5,10,6,7,8,9,11,12,13,24,1,31,28,29,32,14,18,15,19,30,16,17,23,21,25,22,26,20,27,41,33,34,35,38,36,40,39,37/E:(16,17)/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;d4;s2;s3;;d8;s4;;;;s1s5d11;d6s8;d7s15;s9;d10s11;d12;s16d17;d13s19;s13;s12d22;;s17d24;s24;;;;s27s28s29;s19;s18;t1;s28s29s31;d26;d27;s20s26;s27;s21s25;s22s32;s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s28;s28;s29;s29;s30;s31;s31;s32;s32;s38;/rC:1.8852,7.9673,0;6.7771,-3.9921,0;7.5007,-3.284,0;4.5283,8.1311,0;3.5641,8.3963,0;5.7996,-3.7209,0;7.2467,-2.3048,0;4.5764,-2.4737,0;4.3277,-1.4964,0;4.7792,7.1577,0;3.0992,6.7246,0;2.1726,3.3744,0;4.1052,2.8398,0;2.8482,7.698,0;5.5536,-2.7418,0;6.2771,-2.0337,0;5.0485,-.787,0;4.0659,6.4495,0;2.4264,2.4018,0;6.0179,-1.055,0;3.3914,2.1394,0;3.8514,3.8125,0;2.8838,4.0847,0;5.5116,.888,0;4.7975,.181,0;6.481,.6198,0;-.0051,-1,0;.0051,.9999,0;.9999,-.0051,0;;1.7157,1.6983,0;4.3156,5.4812,0;.9222,8.2367,0;1.005,.9948,0;7.193,1.322,0;-.8737,-1.4956,0;6.736,-.3551,0;.8584,-1.5044,0;3.8333,.4461,0;4.5652,4.5128,0;2.6313,5.0523,0;6.9018,-4.4763,0;7.9824,-3.4179,0;4.8847,8.4818,0;3.4393,8.8804,0;5.4417,-4.0701,0;7.6035,-1.9546,0;4.2196,-2.824,0;3.8461,-1.362,0;5.2613,7.0251,0;2.7412,6.3755,0;1.6901,3.5056,0;4.5871,2.7066,0;5.3854,1.3718,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;2.0674,1.3429,0;1.364,2.0536,0;4.7997,5.606,0;3.8314,5.3564,0;.8558,-2.0044,0;
Duplicates	CHEMBL5188518_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188518_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188518_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188518_p0.sdf