CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103930_t1 (4048)

Formula C₁₇H₁₆N₄O₂S

MW 340.4

InChIKey YNJCMOVCTYNDJZ-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 1.2196

PSA 118.28

MR 96.2209

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 73.88225

PM7_Total_Energy_ev -3812.73209

PM7_Electronic_Energy_ev -27493.925

PM7_Dipole_Debye 4.4678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.489

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 358.82

PM7_COSMO_Volue_cubic_ang 391.08

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 7.489

PM7_Energy_Gap_ev 6.65

PM7_Global_Hardness_ev 3.325

PM7_Global_Softness_ev 0.3007518796992481

PM7_Chemical_Potential_ev -4.164

PM7_Electronigativity_ev 4.164

PM7_Back_Donation_Energy_ev -0.83125

PM7_Electrophilicity_ev 2.607352781954887

OPENEYE_Name (4~{Z})-5-(hydroxymethyl)-2-methylene-4-[[2-(4-phenylthiazol-2-yl)hydrazino]methylene]-1~{H}-pyridin-3-one

SMILES c1ccc(cc1)c2csc(n2)NNC=c3c(c[nH]c(=C)c3=O)CO

Canonical_SMILES OCc1c[nH]c(=C)c(=O)/c/1=CNNc1scc(n1)c1ccccc1

InChI 1/C17H16N4O2S/c1-11-16(23)14(13(9-22)7-18-11)8-19-21-17-20-15(10-24-17)12-5-3-2-4-6-12/h2-8,10,18-19,22H,1,9H2,(H,20,21)/f/h21H

InChI_3D 1S/C17H16N4O2S/c1-11-16(23)14(13(9-22)7-18-11)8-19-21-17-20-15(10-24-17)12-5-3-2-4-6-12/h2-8,10,18-19,22H,1,9H2,(H,20,21)/b14-8-

AuxInfo 1/1/N:16,1,2,3,4,5,6,15,17,7,13,8,10,9,12,11,14,18,20,19,21,23,22,24/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s9;d7s8;s11;;w9;d13;s10;s6s13;s12d14;s15;s14s20;d11;s17;s7s14;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s18;s20;s21;s23;/rC:6.3124,-3.0221,0;5.9083,-3.9368,0;5.727,-2.2114,0;4.9087,-4.0419,0;4.7273,-2.3164,0;-.8675,1.5027,0;2.8174,-4.2022,0;4.3131,-3.2322,0;;-.8675,.4975,0;.8675,.4975,0;3.3185,-3.3368,0;.8675,1.5027,0;1.7321,-3,0;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;2.6475,-2.5935,0;.866,-1.5,0;.866,-2.5,0;1.7328,-.0038,0;-2.5981,-.505,0;1.838,-3.9988,0;6.8097,-2.9698,0;6.2028,-4.3409,0;5.931,-1.7549,0;4.7066,-4.4993,0;4.4346,-1.9111,0;-1.3012,1.7514,0;3.0215,-4.6586,0;-.433,-1.25,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.4822,-.4364,0;-1.9834,.4289,0;0,2.5104,0;1.299,-1.25,0;.433,-2.75,0;-2.5974,-1.005,0;

Duplicates CHEMBL103930_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103930_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103930_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103930_t1.sdf

Formula	C₁₇H₁₆N₄O₂S
MW	340.4
InChIKey	YNJCMOVCTYNDJZ-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	1.2196
PSA	118.28
MR	96.2209
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	73.88225
PM7_Total_Energy_ev	-3812.73209
PM7_Electronic_Energy_ev	-27493.925
PM7_Dipole_Debye	4.4678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.489
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	358.82
PM7_COSMO_Volue_cubic_ang	391.08
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	7.489
PM7_Energy_Gap_ev	6.65
PM7_Global_Hardness_ev	3.325
PM7_Global_Softness_ev	0.3007518796992481
PM7_Chemical_Potential_ev	-4.164
PM7_Electronigativity_ev	4.164
PM7_Back_Donation_Energy_ev	-0.83125
PM7_Electrophilicity_ev	2.607352781954887
OPENEYE_Name	(4~{Z})-5-(hydroxymethyl)-2-methylene-4-[[2-(4-phenylthiazol-2-yl)hydrazino]methylene]-1~{H}-pyridin-3-one
SMILES	c1ccc(cc1)c2csc(n2)NNC=c3c(c[nH]c(=C)c3=O)CO
Canonical_SMILES	OCc1c[nH]c(=C)c(=O)/c/1=CNNc1scc(n1)c1ccccc1
InChI	1/C17H16N4O2S/c1-11-16(23)14(13(9-22)7-18-11)8-19-21-17-20-15(10-24-17)12-5-3-2-4-6-12/h2-8,10,18-19,22H,1,9H2,(H,20,21)/f/h21H
InChI_3D	1S/C17H16N4O2S/c1-11-16(23)14(13(9-22)7-18-11)8-19-21-17-20-15(10-24-17)12-5-3-2-4-6-12/h2-8,10,18-19,22H,1,9H2,(H,20,21)/b14-8-
AuxInfo	1/1/N:16,1,2,3,4,5,6,15,17,7,13,8,10,9,12,11,14,18,20,19,21,23,22,24/E:(3,4)(5,6)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCCCNNNNOOSHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d6s9;s9;d7s8;s11;;w9;d13;s10;s6s13;s12d14;s15;s14s20;d11;s17;s7s14;s1;s2;s3;s4;s5;s6;s7;s15;s16;s16;s17;s17;s18;s20;s21;s23;/rC:6.3124,-3.0221,0;5.9083,-3.9368,0;5.727,-2.2114,0;4.9087,-4.0419,0;4.7273,-2.3164,0;-.8675,1.5027,0;2.8174,-4.2022,0;4.3131,-3.2322,0;;-.8675,.4975,0;.8675,.4975,0;3.3185,-3.3368,0;.8675,1.5027,0;1.7321,-3,0;0,-1,0;1.735,2.0001,0;-1.7328,-.0038,0;0,2.0104,0;2.6475,-2.5935,0;.866,-1.5,0;.866,-2.5,0;1.7328,-.0038,0;-2.5981,-.505,0;1.838,-3.9988,0;6.8097,-2.9698,0;6.2028,-4.3409,0;5.931,-1.7549,0;4.7066,-4.4993,0;4.4346,-1.9111,0;-1.3012,1.7514,0;3.0215,-4.6586,0;-.433,-1.25,0;1.7365,2.5001,0;2.1673,1.7489,0;-1.4822,-.4364,0;-1.9834,.4289,0;0,2.5104,0;1.299,-1.25,0;.433,-2.75,0;-2.5974,-1.005,0;
Duplicates	CHEMBL103930_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103930_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103930_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103930_t1.sdf