CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100365_t0 (387)

Formula C₁₃H₁₃N₃O

MW 227.27

InChIKey LSIGCJUZUYMUAK-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.17

logP 2.4439

PSA 50.94

MR 68.251

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.41417

PM7_Total_Energy_ev -2624.83761

PM7_Electronic_Energy_ev -17023.23245

PM7_Dipole_Debye 0.49517

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.454

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 249.49

PM7_COSMO_Volue_cubic_ang 266.73

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 8.454

PM7_Energy_Gap_ev 7.295

PM7_Global_Hardness_ev 3.6475

PM7_Global_Softness_ev 0.27416038382453733

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -0.911875

PM7_Electrophilicity_ev 3.1668872172721043

OPENEYE_Name 3,7,8-trimethylimidazo[4,5-b]quinolin-2-ol

SMILES c1cc2c(cc3c(n2)n(c(n3)O)C)c(c1C)C

Canonical_SMILES Cc1ccc2c(c1C)cc1c(n2)n(c(n1)O)C

InChI 1/C13H13N3O/c1-7-4-5-10-9(8(7)2)6-11-12(14-10)16(3)13(17)15-11/h4-6H,1-3H3,(H,15,17)/f/h17H

InChI_3D 1S/C13H13N3O/c1-7-4-5-10-9(8(7)2)6-11-12(14-10)16(3)13(17)15-11/h4-6H,1-3H3,(H,15,17)

AuxInfo 1/1/N:11,12,13,1,2,3,5,6,4,7,8,9,10,14,15,16,17/F:m/rA:30nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;d3;s1;s4d5;s2s4;s3;d8;;s5;s6;;d7s9;s8d10;s9s10s13;s10;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;/rC:;.8679,.5078,0;2.6037,-1.5046,0;1.7371,-1.0057,0;0,-1.0057,0;.8679,-1.5035,0;1.7357,0,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-.8653,-1.5069,0;.8676,-2.5035,0;4.7406,1.2617,0;2.6012,.5067,0;4.4307,-1.3199,0;4.4313,.3108,0;6.0234,-.505,0;-.4337,.2487,0;.8679,1.0078,0;2.6029,-2.0046,0;-1.1159,-1.0743,0;-.6147,-1.9396,0;-1.298,-1.7575,0;1.3676,-2.5037,0;.8674,-3.0035,0;.3676,-2.5033,0;4.2652,1.4164,0;5.2161,1.1071,0;4.8953,1.7372,0;6.2735,-.0721,0;

Duplicates CHEMBL100365_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t0.sdf

Formula	C₁₃H₁₃N₃O
MW	227.27
InChIKey	LSIGCJUZUYMUAK-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.17
logP	2.4439
PSA	50.94
MR	68.251
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.41417
PM7_Total_Energy_ev	-2624.83761
PM7_Electronic_Energy_ev	-17023.23245
PM7_Dipole_Debye	0.49517
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.454
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	249.49
PM7_COSMO_Volue_cubic_ang	266.73
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	8.454
PM7_Energy_Gap_ev	7.295
PM7_Global_Hardness_ev	3.6475
PM7_Global_Softness_ev	0.27416038382453733
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-0.911875
PM7_Electrophilicity_ev	3.1668872172721043
OPENEYE_Name	3,7,8-trimethylimidazo[4,5-b]quinolin-2-ol
SMILES	c1cc2c(cc3c(n2)n(c(n3)O)C)c(c1C)C
Canonical_SMILES	Cc1ccc2c(c1C)cc1c(n2)n(c(n1)O)C
InChI	1/C13H13N3O/c1-7-4-5-10-9(8(7)2)6-11-12(14-10)16(3)13(17)15-11/h4-6H,1-3H3,(H,15,17)/f/h17H
InChI_3D	1S/C13H13N3O/c1-7-4-5-10-9(8(7)2)6-11-12(14-10)16(3)13(17)15-11/h4-6H,1-3H3,(H,15,17)
AuxInfo	1/1/N:11,12,13,1,2,3,5,6,4,7,8,9,10,14,15,16,17/F:m/rA:30nCCCCCCCCCCCCCNNNOHHHHHHHHHHHHH/rB:d1;;d3;s1;s4d5;s2s4;s3;d8;;s5;s6;;d7s9;s8d10;s9s10s13;s10;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;/rC:;.8679,.5078,0;2.6037,-1.5046,0;1.7371,-1.0057,0;0,-1.0057,0;.8679,-1.5035,0;1.7357,0,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-.8653,-1.5069,0;.8676,-2.5035,0;4.7406,1.2617,0;2.6012,.5067,0;4.4307,-1.3199,0;4.4313,.3108,0;6.0234,-.505,0;-.4337,.2487,0;.8679,1.0078,0;2.6029,-2.0046,0;-1.1159,-1.0743,0;-.6147,-1.9396,0;-1.298,-1.7575,0;1.3676,-2.5037,0;.8674,-3.0035,0;.3676,-2.5033,0;4.2652,1.4164,0;5.2161,1.1071,0;4.8953,1.7372,0;6.2735,-.0721,0;
Duplicates	CHEMBL100365_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100365_t0.sdf