CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193901 (2536455)

Formula C₁₈H₁₅N₃O₂

MW 305.34

InChIKey PIZOFZXYDYJFIT-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 3.3982

PSA 63.58

MR 89.4032

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.9844

PM7_Total_Energy_ev -3560.05143

PM7_Electronic_Energy_ev -23987.64411

PM7_Dipole_Debye 6.87468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -1.128

PM7_COSMO_Area_square_ang 340.79

PM7_COSMO_Volue_cubic_ang 360.28

PM7_Electron_Affinity_ev 1.128

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -5.053

PM7_Electronigativity_ev 5.053

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 3.2525871337579617

OPENEYE_Name 3-methoxy-~{N}-[(~{E})-2-quinolylmethyleneamino]benzamide

SMILES c1ccc2c(c1)ccc(n2)C=NNC(=O)c3cccc(c3)OC

Canonical_SMILES COc1cccc(c1)C(=O)N/N=C/c1ccc2c(n1)cccc2

InChI 1/C18H15N3O2/c1-23-16-7-4-6-14(11-16)18(22)21-19-12-15-10-9-13-5-2-3-8-17(13)20-15/h2-12H,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C18H15N3O2/c1-23-16-7-4-6-14(11-16)18(22)21-19-12-15-10-9-13-5-2-3-8-17(13)20-15/h2-12H,1H3,(H,21,22)/b19-12+

AuxInfo 1/1/N:18,1,2,3,4,6,8,7,5,9,10,16,11,12,15,14,13,17,20,19,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;s3;d5;;d4s5;s6d10;d7s11;d8s10;s9;s15;s12;;s13d15;w16;s17s20;d17;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s18;s18;s18;s21;/rC:;0,1.0089,0;7.8365,4.4757,0;.8707,-.4993,0;2.6039,-.5053,0;6.9656,3.9841,0;.8707,1.5185,0;7.8433,5.4809,0;3.4805,-.0073,0;6.1083,5.4927,0;1.7371,0,0;6.1015,4.4875,0;1.7414,1.0089,0;6.9793,5.9945,0;3.4848,1.0014,0;4.3535,1.4968,0;5.2328,3.9921,0;7.8554,7.4886,0;2.6125,1.5125,0;4.3588,2.4968,0;5.2275,2.9921,0;4.3695,4.4967,0;6.986,6.9945,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2674,4.2222,0;.8712,-.9993,0;2.6011,-1.0053,0;6.9622,3.4841,0;.8707,2.0185,0;8.2787,5.7267,0;3.9121,-.2597,0;5.6763,5.7443,0;4.7852,1.2445,0;8.1025,7.0539,0;7.6084,7.9233,0;8.2901,7.7356,0;5.6592,2.7398,0;

Duplicates CHEMBL5193901

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193901.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193901.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193901.sdf

Formula	C₁₈H₁₅N₃O₂
MW	305.34
InChIKey	PIZOFZXYDYJFIT-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	3.3982
PSA	63.58
MR	89.4032
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.9844
PM7_Total_Energy_ev	-3560.05143
PM7_Electronic_Energy_ev	-23987.64411
PM7_Dipole_Debye	6.87468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-1.128
PM7_COSMO_Area_square_ang	340.79
PM7_COSMO_Volue_cubic_ang	360.28
PM7_Electron_Affinity_ev	1.128
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-5.053
PM7_Electronigativity_ev	5.053
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	3.2525871337579617
OPENEYE_Name	3-methoxy-~{N}-[(~{E})-2-quinolylmethyleneamino]benzamide
SMILES	c1ccc2c(c1)ccc(n2)C=NNC(=O)c3cccc(c3)OC
Canonical_SMILES	COc1cccc(c1)C(=O)N/N=C/c1ccc2c(n1)cccc2
InChI	1/C18H15N3O2/c1-23-16-7-4-6-14(11-16)18(22)21-19-12-15-10-9-13-5-2-3-8-17(13)20-15/h2-12H,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C18H15N3O2/c1-23-16-7-4-6-14(11-16)18(22)21-19-12-15-10-9-13-5-2-3-8-17(13)20-15/h2-12H,1H3,(H,21,22)/b19-12+
AuxInfo	1/1/N:18,1,2,3,4,6,8,7,5,9,10,16,11,12,15,14,13,17,20,19,21,22,23/F:m/rA:38nCCCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:d1;;s1;;d3;s2;s3;d5;;d4s5;s6d10;d7s11;d8s10;s9;s15;s12;;s13d15;w16;s17s20;d17;s14s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s18;s18;s18;s21;/rC:;0,1.0089,0;7.8365,4.4757,0;.8707,-.4993,0;2.6039,-.5053,0;6.9656,3.9841,0;.8707,1.5185,0;7.8433,5.4809,0;3.4805,-.0073,0;6.1083,5.4927,0;1.7371,0,0;6.1015,4.4875,0;1.7414,1.0089,0;6.9793,5.9945,0;3.4848,1.0014,0;4.3535,1.4968,0;5.2328,3.9921,0;7.8554,7.4886,0;2.6125,1.5125,0;4.3588,2.4968,0;5.2275,2.9921,0;4.3695,4.4967,0;6.986,6.9945,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2674,4.2222,0;.8712,-.9993,0;2.6011,-1.0053,0;6.9622,3.4841,0;.8707,2.0185,0;8.2787,5.7267,0;3.9121,-.2597,0;5.6763,5.7443,0;4.7852,1.2445,0;8.1025,7.0539,0;7.6084,7.9233,0;8.2901,7.7356,0;5.6592,2.7398,0;
Duplicates	CHEMBL5193901
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193901.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193901.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193901.sdf