CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100784_t0 (824)

Formula C₁₁H₉N₃O₂

MW 215.21

InChIKey WPNOABJRAVXWKU-NLVQTBMLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.14

logP 1.8253

PSA 71.03

MR 59.9097

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.36502

PM7_Total_Energy_ev -2619.54547

PM7_Electronic_Energy_ev -15165.17047

PM7_Dipole_Debye 6.88209

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -1.554

PM7_COSMO_Area_square_ang 228.77

PM7_COSMO_Volue_cubic_ang 236.55

PM7_Electron_Affinity_ev 1.554

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -5.267

PM7_Electronigativity_ev 5.267

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 3.735697414489631

OPENEYE_Name 7-methoxy-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OC

Canonical_SMILES COc1ccc2c(c1)cc1c([nH]2)nc(n1)O

InChI 1/C11H9N3O2/c1-16-7-2-3-8-6(4-7)5-9-10(12-8)14-11(15)13-9/h2-5H,1H3,(H2,12,13,14,15)/f/h12,15H

InChI_3D 1S/C11H9N3O2/c1-16-7-2-3-8-6(4-7)5-9-10(12-8)14-11(15)13-9/h2-5H,1H3,(H2,12,13,14,15)

AuxInfo 1/1/N:11,2,1,3,7,4,6,5,8,9,10,14,12,13,15,16/F:m/rA:25nCCCCCCCCCCCNNNOOHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;s8d10;d9s10;s5s9;s10;s6s11;s1;s2;s3;s7;s11;s11;s11;s14;s15;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-.8639,-2.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL100784_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100784_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100784_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100784_t0.sdf

Formula	C₁₁H₉N₃O₂
MW	215.21
InChIKey	WPNOABJRAVXWKU-NLVQTBMLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.14
logP	1.8253
PSA	71.03
MR	59.9097
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.36502
PM7_Total_Energy_ev	-2619.54547
PM7_Electronic_Energy_ev	-15165.17047
PM7_Dipole_Debye	6.88209
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-1.554
PM7_COSMO_Area_square_ang	228.77
PM7_COSMO_Volue_cubic_ang	236.55
PM7_Electron_Affinity_ev	1.554
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-5.267
PM7_Electronigativity_ev	5.267
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	3.735697414489631
OPENEYE_Name	7-methoxy-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OC
Canonical_SMILES	COc1ccc2c(c1)cc1c([nH]2)nc(n1)O
InChI	1/C11H9N3O2/c1-16-7-2-3-8-6(4-7)5-9-10(12-8)14-11(15)13-9/h2-5H,1H3,(H2,12,13,14,15)/f/h12,15H
InChI_3D	1S/C11H9N3O2/c1-16-7-2-3-8-6(4-7)5-9-10(12-8)14-11(15)13-9/h2-5H,1H3,(H2,12,13,14,15)
AuxInfo	1/1/N:11,2,1,3,7,4,6,5,8,9,10,14,12,13,15,16/F:m/rA:25nCCCCCCCCCCCNNNOOHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;s8d10;d9s10;s5s9;s10;s6s11;s1;s2;s3;s7;s11;s11;s11;s14;s15;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-.8639,-2.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.8632,-3.0069,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL100784_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100784_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100784_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100784_t0.sdf