CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100676_t0 (719)

Formula C₁₃H₁₃N₃O₂

MW 243.26

InChIKey FPYRERVDZQWRBO-OENXLSQZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

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 2.08

logP 2.6039

PSA 71.03

MR 69.5237

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.08564

PM7_Total_Energy_ev -2919.71423

PM7_Electronic_Energy_ev -18518.53199

PM7_Dipole_Debye 6.11978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.933

PM7_LUMO_Energy_ev -1.517

PM7_COSMO_Area_square_ang 265.67

PM7_COSMO_Volue_cubic_ang 279.85

PM7_Electron_Affinity_ev 1.517

PM7_Ionization_Energy_ev 8.933

PM7_Energy_Gap_ev 7.416

PM7_Global_Hardness_ev 3.708

PM7_Global_Softness_ev 0.2696871628910464

PM7_Chemical_Potential_ev -5.225

PM7_Electronigativity_ev 5.225

PM7_Back_Donation_Energy_ev -0.927

PM7_Electrophilicity_ev 3.681314050701187

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

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

Canonical_SMILES CC(Oc1ccc2c(c1)cc1c([nH]2)nc(n1)O)C

InChI 1/C13H13N3O2/c1-7(2)18-9-3-4-10-8(5-9)6-11-12(14-10)16-13(17)15-11/h3-7H,1-2H3,(H2,14,15,16,17)/f/h14,17H

InChI_3D 1S/C13H13N3O2/c1-7(2)18-9-3-4-10-8(5-9)6-11-12(14-10)16-13(17)15-11/h3-7H,1-2H3,(H2,14,15,16,17)

AuxInfo 1/1/N:11,12,2,1,3,7,13,4,6,5,8,9,10,16,14,15,17,18/E:(1,2)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s11s12;s8d10;d9s10;s5s9;s10;s6s13;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;s13;s16;s17;/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;-2.5988,-.5094,0;-2.2308,-1.8749,0;-1.732,-1.0082,0;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;-2.3494,-.076,0;-2.8482,-.9428,0;-3.0322,-.26,0;-2.6642,-1.6255,0;-1.7975,-2.1243,0;-2.4802,-2.3083,0;-1.4827,-.5748,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL100676_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100676_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100676_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100676_t0.sdf

Formula	C₁₃H₁₃N₃O₂
MW	243.26
InChIKey	FPYRERVDZQWRBO-OENXLSQZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
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	2.08
logP	2.6039
PSA	71.03
MR	69.5237
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.08564
PM7_Total_Energy_ev	-2919.71423
PM7_Electronic_Energy_ev	-18518.53199
PM7_Dipole_Debye	6.11978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.933
PM7_LUMO_Energy_ev	-1.517
PM7_COSMO_Area_square_ang	265.67
PM7_COSMO_Volue_cubic_ang	279.85
PM7_Electron_Affinity_ev	1.517
PM7_Ionization_Energy_ev	8.933
PM7_Energy_Gap_ev	7.416
PM7_Global_Hardness_ev	3.708
PM7_Global_Softness_ev	0.2696871628910464
PM7_Chemical_Potential_ev	-5.225
PM7_Electronigativity_ev	5.225
PM7_Back_Donation_Energy_ev	-0.927
PM7_Electrophilicity_ev	3.681314050701187
OPENEYE_Name	7-isopropoxy-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OC(C)C
Canonical_SMILES	CC(Oc1ccc2c(c1)cc1c([nH]2)nc(n1)O)C
InChI	1/C13H13N3O2/c1-7(2)18-9-3-4-10-8(5-9)6-11-12(14-10)16-13(17)15-11/h3-7H,1-2H3,(H2,14,15,16,17)/f/h14,17H
InChI_3D	1S/C13H13N3O2/c1-7(2)18-9-3-4-10-8(5-9)6-11-12(14-10)16-13(17)15-11/h3-7H,1-2H3,(H2,14,15,16,17)
AuxInfo	1/1/N:11,12,2,1,3,7,13,4,6,5,8,9,10,16,14,15,17,18/E:(1,2)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s11s12;s8d10;d9s10;s5s9;s10;s6s13;s1;s2;s3;s7;s11;s11;s11;s12;s12;s12;s13;s16;s17;/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;-2.5988,-.5094,0;-2.2308,-1.8749,0;-1.732,-1.0082,0;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;-2.3494,-.076,0;-2.8482,-.9428,0;-3.0322,-.26,0;-2.6642,-1.6255,0;-1.7975,-2.1243,0;-2.4802,-2.3083,0;-1.4827,-.5748,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL100676_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100676_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100676_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100676_t0.sdf