CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100478_t1 (497)

Formula C₁₅H₈ClNO₂

MW 269.69

InChIKey YARRWRGFGLDHGR-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.0809

PSA 46

MR 76.8567

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.72936

PM7_Total_Energy_ev -2992.95533

PM7_Electronic_Energy_ev -18864.88019

PM7_Dipole_Debye 5.68463

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -1.009

PM7_COSMO_Area_square_ang 263.71

PM7_COSMO_Volue_cubic_ang 284.79

PM7_Electron_Affinity_ev 1.009

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.697

PM7_Global_Hardness_ev 3.8485

PM7_Global_Softness_ev 0.2598414966870209

PM7_Chemical_Potential_ev -4.8575

PM7_Electronigativity_ev 4.8575

PM7_Back_Donation_Energy_ev -0.962125

PM7_Electrophilicity_ev 3.0655198453943093

OPENEYE_Name 9-chloro-6~{H}-benzofuro[2,3-b]quinolin-11-one

SMILES c1ccc2c(c1)c3c(=O)c4cc(ccc4[nH]c3o2)Cl

Canonical_SMILES Clc1ccc2c(c1)c(=O)c1c([nH]2)oc2c1cccc2

InChI 1/C15H8ClNO2/c16-8-5-6-11-10(7-8)14(18)13-9-3-1-2-4-12(9)19-15(13)17-11/h1-7H,(H,17,18)/f/h17H

InChI_3D 1S/C15H8ClNO2/c16-8-5-6-11-10(7-8)14(18)13-9-3-1-2-4-12(9)19-15(13)17-11/h1-7H,(H,17,18)

AuxInfo 1/1/N:1,2,3,5,6,4,7,14,8,9,11,12,10,13,15,19,16,18,17/F:m/rA:27nCCCCCCCCCCCCCCCNOOClHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s8;s4d9;d5s8;s9s10;s6d7;d10;s11s15;s12s15;d13;s14;s1;s2;s3;s4;s5;s6;s7;s16;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;.8719,.5038,0;6.0808,.5048,0;;.8754,-1.5086,0;5.2135,-1.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;1.7424,.0018,0;5.2154,.0036,0;2.6102,-1.5042,0;.0042,-1.0111,0;3.4792,.0014,0;2.6115,.5047,0;4.3407,.5126,0;2.6114,-2.5042,0;-.8596,-1.5149,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;.8717,1.0038,0;6.0796,1.0048,0;-.4336,.249,0;.8772,-2.0086,0;2.6118,1.0047,0;

Duplicates CHEMBL100478_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100478_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100478_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100478_t1.sdf

Formula	C₁₅H₈ClNO₂
MW	269.69
InChIKey	YARRWRGFGLDHGR-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.0809
PSA	46
MR	76.8567
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.72936
PM7_Total_Energy_ev	-2992.95533
PM7_Electronic_Energy_ev	-18864.88019
PM7_Dipole_Debye	5.68463
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-1.009
PM7_COSMO_Area_square_ang	263.71
PM7_COSMO_Volue_cubic_ang	284.79
PM7_Electron_Affinity_ev	1.009
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.697
PM7_Global_Hardness_ev	3.8485
PM7_Global_Softness_ev	0.2598414966870209
PM7_Chemical_Potential_ev	-4.8575
PM7_Electronigativity_ev	4.8575
PM7_Back_Donation_Energy_ev	-0.962125
PM7_Electrophilicity_ev	3.0655198453943093
OPENEYE_Name	9-chloro-6~{H}-benzofuro[2,3-b]quinolin-11-one
SMILES	c1ccc2c(c1)c3c(=O)c4cc(ccc4[nH]c3o2)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(=O)c1c([nH]2)oc2c1cccc2
InChI	1/C15H8ClNO2/c16-8-5-6-11-10(7-8)14(18)13-9-3-1-2-4-12(9)19-15(13)17-11/h1-7H,(H,17,18)/f/h17H
InChI_3D	1S/C15H8ClNO2/c16-8-5-6-11-10(7-8)14(18)13-9-3-1-2-4-12(9)19-15(13)17-11/h1-7H,(H,17,18)
AuxInfo	1/1/N:1,2,3,5,6,4,7,14,8,9,11,12,10,13,15,19,16,18,17/F:m/rA:27nCCCCCCCCCCCCCCCNOOClHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s8;s4d9;d5s8;s9s10;s6d7;d10;s11s15;s12s15;d13;s14;s1;s2;s3;s4;s5;s6;s7;s16;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;.8719,.5038,0;6.0808,.5048,0;;.8754,-1.5086,0;5.2135,-1.0018,0;1.7418,-1.0055,0;3.4762,-1.004,0;1.7424,.0018,0;5.2154,.0036,0;2.6102,-1.5042,0;.0042,-1.0111,0;3.4792,.0014,0;2.6115,.5047,0;4.3407,.5126,0;2.6114,-2.5042,0;-.8596,-1.5149,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;.8717,1.0038,0;6.0796,1.0048,0;-.4336,.249,0;.8772,-2.0086,0;2.6118,1.0047,0;
Duplicates	CHEMBL100478_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100478_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100478_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100478_t1.sdf