CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188518_p7 (2530505)

Formula C₃₂H₂₃ClN₂O₆

MW 567

InChIKey VAMMGAIXRMIXAK-CSKMVECVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 41

Number_Rings 6

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

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 3.01

logP 6.51108

PSA 114.2

MR 158.836

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.68219

PM7_Total_Energy_ev -6647.27066

PM7_Electronic_Energy_ev -66276.23773

PM7_Dipole_Debye 18.45745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.357

PM7_LUMO_Energy_ev -1.934

PM7_COSMO_Area_square_ang 484.63

PM7_COSMO_Volue_cubic_ang 654.45

PM7_Electron_Affinity_ev 1.934

PM7_Ionization_Energy_ev 8.357

PM7_Energy_Gap_ev 6.423

PM7_Global_Hardness_ev 3.2115

PM7_Global_Softness_ev 0.31138097462245057

PM7_Chemical_Potential_ev -5.1455

PM7_Electronigativity_ev 5.1455

PM7_Back_Donation_Energy_ev -0.802875

PM7_Electrophilicity_ev 4.122087848357466

OPENEYE_Name 1-[[5-chloro-4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]azetidin-1-ium-3-carboxylate

SMILES C(#N)c1cccc(c1)COc2cc(c(cc2Cl)C[NH+]3CC(C3)C(=O)[O-])Oc4c5ccc6ccccc6c5oc(=O)c4

Canonical_SMILES N#Cc1cccc(c1)COc1cc(Oc2cc(=O)oc3c2ccc2c3cccc2)c(cc1Cl)C[N@@H+]1C[C@@H](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/h35H

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)/p+1

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:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OOClHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:5.3732,7.2533,0;-6.5929,2.3776,0;-6.5935,3.39,0;3.6403,9.2558,0;4.5046,8.7527,0;-5.715,1.8692,0;-5.7163,3.8939,0;-3.9682,1.8683,0;-3.096,2.3747,0;2.7695,8.7538,0;3.6359,7.2506,0;1.8914,4.2442,0;.157,5.2505,0;4.5068,7.7526,0;-4.8435,2.3786,0;-4.8441,3.391,0;-3.0938,3.386,0;2.7628,7.7487,0;1.019,3.7448,0;-3.9636,3.8908,0;.1563,4.2504,0;1.0294,5.7499,0;1.901,5.2493,0;-2.2215,4.889,0;-2.2267,3.8841,0;-3.0914,5.3937,0;-.0051,-1,0;.0051,.9999,0;.9999,-.0051,0;;1.0139,2.7448,0;1.8964,7.2493,0;6.2396,6.7539,0;1.005,.9948,0;-3.0882,6.3937,0;-.8737,-1.4956,0;-3.9663,4.8936,0;.8584,-1.5044,0;-1.3625,3.381,0;1.0301,6.7499,0;2.7688,5.7461,0;-7.026,2.1277,0;-7.0263,3.6404,0;3.6414,9.7558,0;4.9378,9.0024,0;-5.714,1.3692,0;-5.7159,4.3939,0;-3.9686,1.3683,0;-2.663,2.1248,0;2.3374,9.0054,0;3.637,6.7506,0;2.3227,3.9913,0;-.2754,5.5014,0;-1.7876,5.1375,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;1.5139,2.7422,0;.5139,2.7473,0;1.6467,7.6825,0;2.1461,6.8161,0;1.505,.9922,0;

Duplicates CHEMBL5188518_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188518_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188518_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188518_p7.sdf

Formula	C₃₂H₂₃ClN₂O₆
MW	567
InChIKey	VAMMGAIXRMIXAK-CSKMVECVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	41
Number_Rings	6
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
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	3.01
logP	6.51108
PSA	114.2
MR	158.836
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.68219
PM7_Total_Energy_ev	-6647.27066
PM7_Electronic_Energy_ev	-66276.23773
PM7_Dipole_Debye	18.45745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.357
PM7_LUMO_Energy_ev	-1.934
PM7_COSMO_Area_square_ang	484.63
PM7_COSMO_Volue_cubic_ang	654.45
PM7_Electron_Affinity_ev	1.934
PM7_Ionization_Energy_ev	8.357
PM7_Energy_Gap_ev	6.423
PM7_Global_Hardness_ev	3.2115
PM7_Global_Softness_ev	0.31138097462245057
PM7_Chemical_Potential_ev	-5.1455
PM7_Electronigativity_ev	5.1455
PM7_Back_Donation_Energy_ev	-0.802875
PM7_Electrophilicity_ev	4.122087848357466
OPENEYE_Name	1-[[5-chloro-4-[(3-cyanophenyl)methoxy]-2-(2-oxobenzo[h]chromen-4-yl)oxy-phenyl]methyl]azetidin-1-ium-3-carboxylate
SMILES	C(#N)c1cccc(c1)COc2cc(c(cc2Cl)C[NH+]3CC(C3)C(=O)[O-])Oc4c5ccc6ccccc6c5oc(=O)c4
Canonical_SMILES	N#Cc1cccc(c1)COc1cc(Oc2cc(=O)oc3c2ccc2c3cccc2)c(cc1Cl)C[N@@H+]1C[C@@H](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/h35H
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)/p+1
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:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+OOOO-OOClHHHHHHHHHHHHHHHHHHHHHHH/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;s34;/rC:5.3732,7.2533,0;-6.5929,2.3776,0;-6.5935,3.39,0;3.6403,9.2558,0;4.5046,8.7527,0;-5.715,1.8692,0;-5.7163,3.8939,0;-3.9682,1.8683,0;-3.096,2.3747,0;2.7695,8.7538,0;3.6359,7.2506,0;1.8914,4.2442,0;.157,5.2505,0;4.5068,7.7526,0;-4.8435,2.3786,0;-4.8441,3.391,0;-3.0938,3.386,0;2.7628,7.7487,0;1.019,3.7448,0;-3.9636,3.8908,0;.1563,4.2504,0;1.0294,5.7499,0;1.901,5.2493,0;-2.2215,4.889,0;-2.2267,3.8841,0;-3.0914,5.3937,0;-.0051,-1,0;.0051,.9999,0;.9999,-.0051,0;;1.0139,2.7448,0;1.8964,7.2493,0;6.2396,6.7539,0;1.005,.9948,0;-3.0882,6.3937,0;-.8737,-1.4956,0;-3.9663,4.8936,0;.8584,-1.5044,0;-1.3625,3.381,0;1.0301,6.7499,0;2.7688,5.7461,0;-7.026,2.1277,0;-7.0263,3.6404,0;3.6414,9.7558,0;4.9378,9.0024,0;-5.714,1.3692,0;-5.7159,4.3939,0;-3.9686,1.3683,0;-2.663,2.1248,0;2.3374,9.0054,0;3.637,6.7506,0;2.3227,3.9913,0;-.2754,5.5014,0;-1.7876,5.1375,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;-.5,.0026,0;1.5139,2.7422,0;.5139,2.7473,0;1.6467,7.6825,0;2.1461,6.8161,0;1.505,.9922,0;
Duplicates	CHEMBL5188518_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188518_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188518_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188518_p7.sdf