CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104137 (4274)

Formula C₁₈H₁₅N₃O₃

MW 321.33

InChIKey DYNSCFQMBKMEKV-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 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.77

logP 3.1038

PSA 83.81

MR 91.4262

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.16453

PM7_Total_Energy_ev -3855.41977

PM7_Electronic_Energy_ev -26582.03317

PM7_Dipole_Debye 5.88294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -1.379

PM7_COSMO_Area_square_ang 346.23

PM7_COSMO_Volue_cubic_ang 368.3

PM7_Electron_Affinity_ev 1.379

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 7.619

PM7_Global_Hardness_ev 3.8095

PM7_Global_Softness_ev 0.262501640635254

PM7_Chemical_Potential_ev -5.1885

PM7_Electronigativity_ev 5.1885

PM7_Back_Donation_Energy_ev -0.952375

PM7_Electrophilicity_ev 3.5333419411996325

OPENEYE_Name 4-hydroxy-3-methoxy-~{N}-[(~{E})-4-quinolylmethyleneamino]benzamide

SMILES c1ccc2c(c1)c(ccn2)C=NNC(=O)c3ccc(c(c3)OC)O

Canonical_SMILES COc1cc(ccc1O)C(=O)N/N=C/c1ccnc2c1cccc2

InChI 1/C18H15N3O3/c1-24-17-10-12(6-7-16(17)22)18(23)21-20-11-13-8-9-19-15-5-3-2-4-14(13)15/h2-11,22H,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C18H15N3O3/c1-24-17-10-12(6-7-16(17)22)18(23)21-20-11-13-8-9-19-15-5-3-2-4-14(13)15/h2-11,22H,1H3,(H,21,23)/b20-11+

AuxInfo 1/1/N:18,1,2,3,5,4,6,7,9,8,16,11,12,10,13,14,15,17,19,20,21,23,22,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;s7;d3;s4d8;d7s10;d5s10;s6;s8d14;s12;s11;;d9s13;w16;s17s20;d17;s14;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s18;s18;s18;s21;s23;/rC:;0,1.0089,0;.8707,-.4993,0;6.9264,-2.0282,0;.8707,1.5185,0;7.7973,-1.5368,0;3.4805,-.0073,0;6.0694,-.5194,0;3.4848,1.0014,0;1.7371,0,0;6.0624,-1.5246,0;2.6039,-.5053,0;1.7414,1.0089,0;7.8044,-.5316,0;6.9405,-.0178,0;2.5983,-1.5053,0;5.1936,-2.0198,0;7.817,1.476,0;2.6125,1.5125,0;3.4615,-2.0101,0;4.3303,-1.5149,0;5.188,-3.0197,0;8.6754,-.0403,0;6.9475,.9821,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;6.9228,-2.5282,0;.8707,2.0185,0;8.2282,-1.7904,0;3.9121,-.2597,0;5.6374,-.2677,0;3.9191,1.2491,0;2.1639,-1.7529,0;8.064,1.0413,0;7.5701,1.9108,0;8.2518,1.723,0;4.3331,-1.0149,0;9.1059,-.2946,0;

Duplicates CHEMBL104137

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104137.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104137.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104137.sdf

Formula	C₁₈H₁₅N₃O₃
MW	321.33
InChIKey	DYNSCFQMBKMEKV-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	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.77
logP	3.1038
PSA	83.81
MR	91.4262
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.16453
PM7_Total_Energy_ev	-3855.41977
PM7_Electronic_Energy_ev	-26582.03317
PM7_Dipole_Debye	5.88294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-1.379
PM7_COSMO_Area_square_ang	346.23
PM7_COSMO_Volue_cubic_ang	368.3
PM7_Electron_Affinity_ev	1.379
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	7.619
PM7_Global_Hardness_ev	3.8095
PM7_Global_Softness_ev	0.262501640635254
PM7_Chemical_Potential_ev	-5.1885
PM7_Electronigativity_ev	5.1885
PM7_Back_Donation_Energy_ev	-0.952375
PM7_Electrophilicity_ev	3.5333419411996325
OPENEYE_Name	4-hydroxy-3-methoxy-~{N}-[(~{E})-4-quinolylmethyleneamino]benzamide
SMILES	c1ccc2c(c1)c(ccn2)C=NNC(=O)c3ccc(c(c3)OC)O
Canonical_SMILES	COc1cc(ccc1O)C(=O)N/N=C/c1ccnc2c1cccc2
InChI	1/C18H15N3O3/c1-24-17-10-12(6-7-16(17)22)18(23)21-20-11-13-8-9-19-15-5-3-2-4-14(13)15/h2-11,22H,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C18H15N3O3/c1-24-17-10-12(6-7-16(17)22)18(23)21-20-11-13-8-9-19-15-5-3-2-4-14(13)15/h2-11,22H,1H3,(H,21,23)/b20-11+
AuxInfo	1/1/N:18,1,2,3,5,4,6,7,9,8,16,11,12,10,13,14,15,17,19,20,21,23,22,24/F:m/rA:39nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;;s7;d3;s4d8;d7s10;d5s10;s6;s8d14;s12;s11;;d9s13;w16;s17s20;d17;s14;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s18;s18;s18;s21;s23;/rC:;0,1.0089,0;.8707,-.4993,0;6.9264,-2.0282,0;.8707,1.5185,0;7.7973,-1.5368,0;3.4805,-.0073,0;6.0694,-.5194,0;3.4848,1.0014,0;1.7371,0,0;6.0624,-1.5246,0;2.6039,-.5053,0;1.7414,1.0089,0;7.8044,-.5316,0;6.9405,-.0178,0;2.5983,-1.5053,0;5.1936,-2.0198,0;7.817,1.476,0;2.6125,1.5125,0;3.4615,-2.0101,0;4.3303,-1.5149,0;5.188,-3.0197,0;8.6754,-.0403,0;6.9475,.9821,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;6.9228,-2.5282,0;.8707,2.0185,0;8.2282,-1.7904,0;3.9121,-.2597,0;5.6374,-.2677,0;3.9191,1.2491,0;2.1639,-1.7529,0;8.064,1.0413,0;7.5701,1.9108,0;8.2518,1.723,0;4.3331,-1.0149,0;9.1059,-.2946,0;
Duplicates	CHEMBL104137
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104137.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104137.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104137.sdf