CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110577 (11438)

Formula C₁₈H₁₅N₃O₃

MW 321.33

InChIKey IKUBPVIBISSEJV-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.74

logP 3.64588

PSA 87.4

MR 91.0087

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.30911

PM7_Total_Energy_ev -3855.64812

PM7_Electronic_Energy_ev -28750.34053

PM7_Dipole_Debye 5.63227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.836

PM7_LUMO_Energy_ev -1.593

PM7_COSMO_Area_square_ang 326.08

PM7_COSMO_Volue_cubic_ang 379.69

PM7_Electron_Affinity_ev 1.593

PM7_Ionization_Energy_ev 8.836

PM7_Energy_Gap_ev 7.243

PM7_Global_Hardness_ev 3.6215

PM7_Global_Softness_ev 0.2761286759629988

PM7_Chemical_Potential_ev -5.2145

PM7_Electronigativity_ev 5.2145

PM7_Back_Donation_Energy_ev -0.905375

PM7_Electrophilicity_ev 3.754108829214414

OPENEYE_Name 4-(3-hydroxyanilino)-6,7-dimethoxy-quinoline-3-carbonitrile

SMILES C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3)O)OC)OC

Canonical_SMILES N#Cc1cnc2c(c1Nc1cccc(c1)O)cc(c(c2)OC)OC

InChI 1/C18H15N3O3/c1-23-16-7-14-15(8-17(16)24-2)20-10-11(9-19)18(14)21-12-4-3-5-13(22)6-12/h3-8,10,22H,1-2H3,(H,20,21)/f/h21H

InChI_3D 1S/C18H15N3O3/c1-23-16-7-14-15(8-17(16)24-2)20-10-11(9-19)18(14)21-12-4-3-5-13(22)6-12/h3-8,10,22H,1-2H3,(H,20,21)

AuxInfo 1/1/N:17,18,2,3,4,7,5,6,1,8,9,12,14,10,11,15,16,13,19,20,21,22,23,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;d4s7;s5;s6d15;;;t1;d8s11;s12s13;s14;s15s17;s16s18;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s21;s22;/rC:4.3437,-.5122,0;4.3143,-4.2687,0;3.4532,-3.7601,0;5.1883,-3.7722,0;.8707,-.4993,0;.8707,1.5185,0;4.3314,-2.2636,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;5.2013,-2.7672,0;;0,1.0089,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;6.0708,-2.2733,0;-.8653,-.5013,0;-.8675,1.5063,0;4.31,-4.7687,0;3.0185,-4.0071,0;5.6188,-4.0265,0;.8712,-.9993,0;.8707,2.0185,0;4.3334,-1.7636,0;3.9191,1.2491,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.1597,-2.5029,0;6.5021,-2.5263,0;

Duplicates CHEMBL110577

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110577.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110577.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110577.sdf

Formula	C₁₈H₁₅N₃O₃
MW	321.33
InChIKey	IKUBPVIBISSEJV-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.74
logP	3.64588
PSA	87.4
MR	91.0087
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.30911
PM7_Total_Energy_ev	-3855.64812
PM7_Electronic_Energy_ev	-28750.34053
PM7_Dipole_Debye	5.63227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.836
PM7_LUMO_Energy_ev	-1.593
PM7_COSMO_Area_square_ang	326.08
PM7_COSMO_Volue_cubic_ang	379.69
PM7_Electron_Affinity_ev	1.593
PM7_Ionization_Energy_ev	8.836
PM7_Energy_Gap_ev	7.243
PM7_Global_Hardness_ev	3.6215
PM7_Global_Softness_ev	0.2761286759629988
PM7_Chemical_Potential_ev	-5.2145
PM7_Electronigativity_ev	5.2145
PM7_Back_Donation_Energy_ev	-0.905375
PM7_Electrophilicity_ev	3.754108829214414
OPENEYE_Name	4-(3-hydroxyanilino)-6,7-dimethoxy-quinoline-3-carbonitrile
SMILES	C(#N)c1cnc2cc(c(cc2c1Nc3cccc(c3)O)OC)OC
Canonical_SMILES	N#Cc1cnc2c(c1Nc1cccc(c1)O)cc(c(c2)OC)OC
InChI	1/C18H15N3O3/c1-23-16-7-14-15(8-17(16)24-2)20-10-11(9-19)18(14)21-12-4-3-5-13(22)6-12/h3-8,10,22H,1-2H3,(H,20,21)/f/h21H
InChI_3D	1S/C18H15N3O3/c1-23-16-7-14-15(8-17(16)24-2)20-10-11(9-19)18(14)21-12-4-3-5-13(22)6-12/h3-8,10,22H,1-2H3,(H,20,21)
AuxInfo	1/1/N:17,18,2,3,4,7,5,6,1,8,9,12,14,10,11,15,16,13,19,20,21,22,23,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:;d2;s2;;;;;s1s8;d5;d6s10;s3d7;d9s10;d4s7;s5;s6d15;;;t1;d8s11;s12s13;s14;s15s17;s16s18;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s21;s22;/rC:4.3437,-.5122,0;4.3143,-4.2687,0;3.4532,-3.7601,0;5.1883,-3.7722,0;.8707,-.4993,0;.8707,1.5185,0;4.3314,-2.2636,0;3.4848,1.0014,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;3.4574,-2.7601,0;2.6039,-.5053,0;5.2013,-2.7672,0;;0,1.0089,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2069,-1.017,0;2.6125,1.5125,0;2.5941,-2.2553,0;6.0708,-2.2733,0;-.8653,-.5013,0;-.8675,1.5063,0;4.31,-4.7687,0;3.0185,-4.0071,0;5.6188,-4.0265,0;.8712,-.9993,0;.8707,2.0185,0;4.3334,-1.7636,0;3.9191,1.2491,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;2.1597,-2.5029,0;6.5021,-2.5263,0;
Duplicates	CHEMBL110577
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110577.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110577.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110577.sdf