CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100030_t0 (31)

Formula C₁₂H₁₁N₃O₂

MW 229.24

InChIKey JXCWPWJSHHAIHA-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 1.8357

PSA 60.17

MR 64.811

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 19.00518

PM7_Total_Energy_ev -2769.54841

PM7_Electronic_Energy_ev -16998.84111

PM7_Dipole_Debye 2.36922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.468

PM7_LUMO_Energy_ev -1.3

PM7_COSMO_Area_square_ang 246.22

PM7_COSMO_Volue_cubic_ang 257.81

PM7_Electron_Affinity_ev 1.3

PM7_Ionization_Energy_ev 8.468

PM7_Energy_Gap_ev 7.168

PM7_Global_Hardness_ev 3.584

PM7_Global_Softness_ev 0.27901785714285715

PM7_Chemical_Potential_ev -4.884

PM7_Electronigativity_ev 4.884

PM7_Back_Donation_Energy_ev -0.896

PM7_Electrophilicity_ev 3.3277700892857145

OPENEYE_Name 7-methoxy-3-methyl-imidazo[4,5-b]quinolin-2-ol

SMILES c1cc(cc2c1nc3c(c2)nc(n3C)O)OC

Canonical_SMILES COc1ccc2c(c1)cc1c(n2)n(c(n1)O)C

InChI 1/C12H11N3O2/c1-15-11-10(14-12(15)16)6-7-5-8(17-2)3-4-9(7)13-11/h3-6H,1-2H3,(H,14,16)/f/h16H

InChI_3D 1S/C12H11N3O2/c1-15-11-10(14-12(15)16)6-7-5-8(17-2)3-4-9(7)13-11/h3-6H,1-2H3,(H,14,16)

AuxInfo 1/1/N:11,12,2,1,4,3,5,8,6,7,9,10,13,14,15,16,17/F:m/rA:28nCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;d6s9;s7d10;s9s10s11;s10;s8s12;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s16;/rC:.8679,.5078,0;;2.6037,-1.5046,0;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;3.4722,-1.0081,0;0,-1.0057,0;3.4726,-.0003,0;5.0234,-.5047,0;4.7406,1.2617,0;-.8639,-2.5069,0;2.6012,.5067,0;4.4307,-1.3199,0;4.4313,.3108,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;2.6029,-2.0046,0;.8677,-2.0035,0;4.2652,1.4164,0;5.2161,1.1071,0;4.8953,1.7372,0;-.3639,-2.5062,0;-1.3639,-2.5076,0;-.8632,-3.0069,0;6.2735,-.0721,0;

Duplicates CHEMBL100030_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100030_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100030_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100030_t0.sdf

Formula	C₁₂H₁₁N₃O₂
MW	229.24
InChIKey	JXCWPWJSHHAIHA-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	1.8357
PSA	60.17
MR	64.811
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	19.00518
PM7_Total_Energy_ev	-2769.54841
PM7_Electronic_Energy_ev	-16998.84111
PM7_Dipole_Debye	2.36922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.468
PM7_LUMO_Energy_ev	-1.3
PM7_COSMO_Area_square_ang	246.22
PM7_COSMO_Volue_cubic_ang	257.81
PM7_Electron_Affinity_ev	1.3
PM7_Ionization_Energy_ev	8.468
PM7_Energy_Gap_ev	7.168
PM7_Global_Hardness_ev	3.584
PM7_Global_Softness_ev	0.27901785714285715
PM7_Chemical_Potential_ev	-4.884
PM7_Electronigativity_ev	4.884
PM7_Back_Donation_Energy_ev	-0.896
PM7_Electrophilicity_ev	3.3277700892857145
OPENEYE_Name	7-methoxy-3-methyl-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1nc3c(c2)nc(n3C)O)OC
Canonical_SMILES	COc1ccc2c(c1)cc1c(n2)n(c(n1)O)C
InChI	1/C12H11N3O2/c1-15-11-10(14-12(15)16)6-7-5-8(17-2)3-4-9(7)13-11/h3-6H,1-2H3,(H,14,16)/f/h16H
InChI_3D	1S/C12H11N3O2/c1-15-11-10(14-12(15)16)6-7-5-8(17-2)3-4-9(7)13-11/h3-6H,1-2H3,(H,14,16)
AuxInfo	1/1/N:11,12,2,1,4,3,5,8,6,7,9,10,13,14,15,16,17/F:m/rA:28nCCCCCCCCCCCCNNNOOHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;d6s9;s7d10;s9s10s11;s10;s8s12;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s16;/rC:.8679,.5078,0;;2.6037,-1.5046,0;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;3.4722,-1.0081,0;0,-1.0057,0;3.4726,-.0003,0;5.0234,-.5047,0;4.7406,1.2617,0;-.8639,-2.5069,0;2.6012,.5067,0;4.4307,-1.3199,0;4.4313,.3108,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;2.6029,-2.0046,0;.8677,-2.0035,0;4.2652,1.4164,0;5.2161,1.1071,0;4.8953,1.7372,0;-.3639,-2.5062,0;-1.3639,-2.5076,0;-.8632,-3.0069,0;6.2735,-.0721,0;
Duplicates	CHEMBL100030_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100030_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100030_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100030_t0.sdf