CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195726 (2538456)

Formula C₂₀H₁₃ClN₂O₂

MW 348.79

InChIKey FGEBQXATTXQYKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.44

logP 5.0284

PSA 66.24

MR 99.466

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 22.59739

PM7_Total_Energy_ev -3860.42831

PM7_Electronic_Energy_ev -28690.68423

PM7_Dipole_Debye 1.56901

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.674

PM7_LUMO_Energy_ev -1.753

PM7_COSMO_Area_square_ang 345.18

PM7_COSMO_Volue_cubic_ang 386.64

PM7_Electron_Affinity_ev 1.753

PM7_Ionization_Energy_ev 8.674

PM7_Energy_Gap_ev 6.921

PM7_Global_Hardness_ev 3.4605

PM7_Global_Softness_ev 0.2889755815633579

PM7_Chemical_Potential_ev -5.2135

PM7_Electronigativity_ev 5.2135

PM7_Back_Donation_Energy_ev -0.865125

PM7_Electrophilicity_ev 3.9272622814622165

OPENEYE_Name 3-(6-chloro-4-phenyl-quinazolin-2-yl)benzene-1,2-diol

SMILES c1ccc(cc1)c2c3cc(ccc3nc(n2)c4cccc(c4O)O)Cl

Canonical_SMILES Clc1ccc2c(c1)c(nc(n2)c1cccc(c1O)O)c1ccccc1

InChI 1/C20H13ClN2O2/c21-13-9-10-16-15(11-13)18(12-5-2-1-3-6-12)23-20(22-16)14-7-4-8-17(24)19(14)25/h1-11,24-25H

InChI_3D 1S/C20H13ClN2O2/c21-13-9-10-16-15(11-13)18(12-5-2-1-3-6-12)23-20(22-16)14-7-4-8-17(24)19(14)25/h1-11,24-25H

AuxInfo 1/0/N:1,2,3,4,5,6,7,9,10,8,11,13,18,14,12,15,16,19,17,20,25,21,22,23,24/E:(2,3)(5,6)/rA:38nCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;s11;d5s6;s7;s8d12;d9;d14s16;s10d11;s12s13;s14;s15d20;d19s20;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;/rC:2.6035,-4.2593,0;1.7361,-3.7617,0;3.4711,-3.7619,0;6.0745,1.5035,0;1.7361,-2.7565,0;3.4711,-2.7567,0;5.2086,1.0033,0;.8679,1.5135,0;6.08,2.5035,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;2.6037,-2.2489,0;4.3394,1.5082,0;1.7358,1.0056,0;5.2108,3.0084,0;4.3361,2.5133,0;;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;5.2164,4.0084,0;3.4714,3.0156,0;-.8653,-.5013,0;2.6035,-4.7593,0;1.3034,-4.0123,0;3.9037,-4.0125,0;6.5068,1.2524,0;1.3024,-2.5078,0;3.9049,-2.508,0;5.208,.5033,0;.8679,2.0135,0;6.5141,2.7518,0;-.4337,1.2543,0;.8677,-.9977,0;4.7848,4.2608,0;3.0377,2.7667,0;

Duplicates CHEMBL5195726

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195726.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195726.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195726.sdf

Formula	C₂₀H₁₃ClN₂O₂
MW	348.79
InChIKey	FGEBQXATTXQYKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.44
logP	5.0284
PSA	66.24
MR	99.466
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	22.59739
PM7_Total_Energy_ev	-3860.42831
PM7_Electronic_Energy_ev	-28690.68423
PM7_Dipole_Debye	1.56901
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.674
PM7_LUMO_Energy_ev	-1.753
PM7_COSMO_Area_square_ang	345.18
PM7_COSMO_Volue_cubic_ang	386.64
PM7_Electron_Affinity_ev	1.753
PM7_Ionization_Energy_ev	8.674
PM7_Energy_Gap_ev	6.921
PM7_Global_Hardness_ev	3.4605
PM7_Global_Softness_ev	0.2889755815633579
PM7_Chemical_Potential_ev	-5.2135
PM7_Electronigativity_ev	5.2135
PM7_Back_Donation_Energy_ev	-0.865125
PM7_Electrophilicity_ev	3.9272622814622165
OPENEYE_Name	3-(6-chloro-4-phenyl-quinazolin-2-yl)benzene-1,2-diol
SMILES	c1ccc(cc1)c2c3cc(ccc3nc(n2)c4cccc(c4O)O)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(nc(n2)c1cccc(c1O)O)c1ccccc1
InChI	1/C20H13ClN2O2/c21-13-9-10-16-15(11-13)18(12-5-2-1-3-6-12)23-20(22-16)14-7-4-8-17(24)19(14)25/h1-11,24-25H
InChI_3D	1S/C20H13ClN2O2/c21-13-9-10-16-15(11-13)18(12-5-2-1-3-6-12)23-20(22-16)14-7-4-8-17(24)19(14)25/h1-11,24-25H
AuxInfo	1/0/N:1,2,3,4,5,6,7,9,10,8,11,13,18,14,12,15,16,19,17,20,25,21,22,23,24/E:(2,3)(5,6)/rA:38nCCCCCCCCCCCCCCCCCCCCNNOOClHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s4;d8;;s11;d5s6;s7;s8d12;d9;d14s16;s10d11;s12s13;s14;s15d20;d19s20;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s24;/rC:2.6035,-4.2593,0;1.7361,-3.7617,0;3.4711,-3.7619,0;6.0745,1.5035,0;1.7361,-2.7565,0;3.4711,-2.7567,0;5.2086,1.0033,0;.8679,1.5135,0;6.08,2.5035,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;2.6037,-2.2489,0;4.3394,1.5082,0;1.7358,1.0056,0;5.2108,3.0084,0;4.3361,2.5133,0;;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;5.2164,4.0084,0;3.4714,3.0156,0;-.8653,-.5013,0;2.6035,-4.7593,0;1.3034,-4.0123,0;3.9037,-4.0125,0;6.5068,1.2524,0;1.3024,-2.5078,0;3.9049,-2.508,0;5.208,.5033,0;.8679,2.0135,0;6.5141,2.7518,0;-.4337,1.2543,0;.8677,-.9977,0;4.7848,4.2608,0;3.0377,2.7667,0;
Duplicates	CHEMBL5195726
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195726.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195726.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195726.sdf