CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197440 (2540311)

Formula C₁₅H₁₀N₂OS

MW 266.32

InChIKey JQHSNGAYMGQOBE-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.34

logP 2.2968

PSA 70.23

MR 75.3082

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 142.91394

PM7_Total_Energy_ev -2818.15402

PM7_Electronic_Energy_ev -16821.24917

PM7_Dipole_Debye 4.6069

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.467

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 311.11

PM7_COSMO_Volue_cubic_ang 313.42

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 9.467

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -5.393

PM7_Electronigativity_ev 5.393

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 3.56952000490918

OPENEYE_Name 2-(2-phenylethynyl)-~{N}-prop-2-ynyl-thiazole-4-carboxamide

SMILES C#CCNC(=O)c1csc(n1)C#Cc2ccccc2

Canonical_SMILES C#CCNC(=O)c1csc(n1)C#Cc1ccccc1

InChI 1/C15H10N2OS/c1-2-10-16-15(18)13-11-19-14(17-13)9-8-12-6-4-3-5-7-12/h1,3-7,11H,10H2,(H,16,18)/f/h16H

InChI_3D 1S/C15H10N2OS/c1-2-10-16-15(18)13-11-19-14(17-13)9-8-12-6-4-3-5-7-12/h1,3-7,11H,10H2,(H,16,18)

AuxInfo 1/1/N:1,4,5,6,7,8,9,2,3,15,10,11,13,12,14,17,16,18,19/E:(4,5)(6,7)/F:m/E:m/rA:29nCCCCCCCCCCCCCCCNNOSHHHHHHHHHH/rB:;t2;t1;;d5;s5;s6;d7;;s2d8s9;s3;d10;s13;s4;d12s13;s14s15;d14;s10s12;s1;s5;s6;s7;s8;s9;s10;s15;s15;s17;/rC:-1.9499,-4.147,0;3.216,1.5674,0;2.2646,1.2597,0;-1.3611,-3.3388,0;6.0803,2.4939,0;5.8739,1.5154,0;5.34,3.1662,0;4.9175,1.206,0;4.3836,2.8568,0;-.3065,.9519,0;4.1675,1.8752,0;1.3131,.9519,0;;-.5889,-.8082,0;-.7722,-2.5306,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5007,1.5426,0;-2.2443,-4.5511,0;6.5561,2.6477,0;6.2456,1.1808,0;5.4453,3.6549,0;4.8144,.7168,0;4.0134,3.193,0;-.7821,1.1062,0;-1.1763,-2.2361,0;-.3681,-2.825,0;.3139,-1.7752,0;

Duplicates CHEMBL5197440

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197440.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197440.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197440.sdf

Formula	C₁₅H₁₀N₂OS
MW	266.32
InChIKey	JQHSNGAYMGQOBE-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.34
logP	2.2968
PSA	70.23
MR	75.3082
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	142.91394
PM7_Total_Energy_ev	-2818.15402
PM7_Electronic_Energy_ev	-16821.24917
PM7_Dipole_Debye	4.6069
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.467
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	311.11
PM7_COSMO_Volue_cubic_ang	313.42
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	9.467
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-5.393
PM7_Electronigativity_ev	5.393
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	3.56952000490918
OPENEYE_Name	2-(2-phenylethynyl)-~{N}-prop-2-ynyl-thiazole-4-carboxamide
SMILES	C#CCNC(=O)c1csc(n1)C#Cc2ccccc2
Canonical_SMILES	C#CCNC(=O)c1csc(n1)C#Cc1ccccc1
InChI	1/C15H10N2OS/c1-2-10-16-15(18)13-11-19-14(17-13)9-8-12-6-4-3-5-7-12/h1,3-7,11H,10H2,(H,16,18)/f/h16H
InChI_3D	1S/C15H10N2OS/c1-2-10-16-15(18)13-11-19-14(17-13)9-8-12-6-4-3-5-7-12/h1,3-7,11H,10H2,(H,16,18)
AuxInfo	1/1/N:1,4,5,6,7,8,9,2,3,15,10,11,13,12,14,17,16,18,19/E:(4,5)(6,7)/F:m/E:m/rA:29nCCCCCCCCCCCCCCCNNOSHHHHHHHHHH/rB:;t2;t1;;d5;s5;s6;d7;;s2d8s9;s3;d10;s13;s4;d12s13;s14s15;d14;s10s12;s1;s5;s6;s7;s8;s9;s10;s15;s15;s17;/rC:-1.9499,-4.147,0;3.216,1.5674,0;2.2646,1.2597,0;-1.3611,-3.3388,0;6.0803,2.4939,0;5.8739,1.5154,0;5.34,3.1662,0;4.9175,1.206,0;4.3836,2.8568,0;-.3065,.9519,0;4.1675,1.8752,0;1.3131,.9519,0;;-.5889,-.8082,0;-.7722,-2.5306,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5007,1.5426,0;-2.2443,-4.5511,0;6.5561,2.6477,0;6.2456,1.1808,0;5.4453,3.6549,0;4.8144,.7168,0;4.0134,3.193,0;-.7821,1.1062,0;-1.1763,-2.2361,0;-.3681,-2.825,0;.3139,-1.7752,0;
Duplicates	CHEMBL5197440
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197440.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197440.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197440.sdf