CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185412 (2527192)

Formula C₁₅H₁₁N₃OS

MW 281.33

InChIKey RPAOZHNMLSFZHE-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 3.4511

PSA 82.59

MR 80.7882

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.37556

PM7_Total_Energy_ev -3019.09492

PM7_Electronic_Energy_ev -19061.91303

PM7_Dipole_Debye 5.87524

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -1.216

PM7_COSMO_Area_square_ang 304.26

PM7_COSMO_Volue_cubic_ang 318.2

PM7_Electron_Affinity_ev 1.216

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 7.744

PM7_Global_Hardness_ev 3.872

PM7_Global_Softness_ev 0.25826446280991733

PM7_Chemical_Potential_ev -5.088

PM7_Electronigativity_ev 5.088

PM7_Back_Donation_Energy_ev -0.968

PM7_Electrophilicity_ev 3.3429421487603306

OPENEYE_Name ~{N}-[(~{E})-2-quinolylmethyleneamino]thiophene-2-carboxamide

SMILES c1ccc2c(c1)ccc(n2)C=NNC(=O)c3cccs3

Canonical_SMILES O=C(c1cccs1)N/N=C/c1ccc2c(n1)cccc2

InChI 1/C15H11N3OS/c19-15(14-6-3-9-20-14)18-16-10-12-8-7-11-4-1-2-5-13(11)17-12/h1-10H,(H,18,19)/f/h18H

InChI_3D 1S/C15H11N3OS/c19-15(14-6-3-9-20-14)18-16-10-12-8-7-11-4-1-2-5-13(11)17-12/h1-10H,(H,18,19)/b16-10+

AuxInfo 1/1/N:1,2,3,4,6,8,5,7,9,14,10,12,11,13,15,17,16,18,19,20/F:m/rA:31nCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHH/rB:d1;;s1;;s2;d5;s3;d3;d4s5;d6s10;s7;d8;s12;s13;s11d12;w14;s15s17;d15;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s18;/rC:;0,1.0089,0;7.1929,5.6873,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;6.2125,5.4829,0;7.6872,4.818,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;6.1015,4.4875,0;4.3535,1.4968,0;5.2328,3.9921,0;2.6125,1.5125,0;4.3588,2.4968,0;5.2275,2.9921,0;4.3695,4.4967,0;7.0175,4.0749,0;-.4326,-.2506,0;-.4338,1.2576,0;7.3987,6.143,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;5.8427,5.8194,0;8.1843,4.764,0;4.7852,1.2445,0;5.6592,2.7398,0;

Duplicates CHEMBL5185412

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185412.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185412.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185412.sdf

Formula	C₁₅H₁₁N₃OS
MW	281.33
InChIKey	RPAOZHNMLSFZHE-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	3.4511
PSA	82.59
MR	80.7882
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.37556
PM7_Total_Energy_ev	-3019.09492
PM7_Electronic_Energy_ev	-19061.91303
PM7_Dipole_Debye	5.87524
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-1.216
PM7_COSMO_Area_square_ang	304.26
PM7_COSMO_Volue_cubic_ang	318.2
PM7_Electron_Affinity_ev	1.216
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	7.744
PM7_Global_Hardness_ev	3.872
PM7_Global_Softness_ev	0.25826446280991733
PM7_Chemical_Potential_ev	-5.088
PM7_Electronigativity_ev	5.088
PM7_Back_Donation_Energy_ev	-0.968
PM7_Electrophilicity_ev	3.3429421487603306
OPENEYE_Name	~{N}-[(~{E})-2-quinolylmethyleneamino]thiophene-2-carboxamide
SMILES	c1ccc2c(c1)ccc(n2)C=NNC(=O)c3cccs3
Canonical_SMILES	O=C(c1cccs1)N/N=C/c1ccc2c(n1)cccc2
InChI	1/C15H11N3OS/c19-15(14-6-3-9-20-14)18-16-10-12-8-7-11-4-1-2-5-13(11)17-12/h1-10H,(H,18,19)/f/h18H
InChI_3D	1S/C15H11N3OS/c19-15(14-6-3-9-20-14)18-16-10-12-8-7-11-4-1-2-5-13(11)17-12/h1-10H,(H,18,19)/b16-10+
AuxInfo	1/1/N:1,2,3,4,6,8,5,7,9,14,10,12,11,13,15,17,16,18,19,20/F:m/rA:31nCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHH/rB:d1;;s1;;s2;d5;s3;d3;d4s5;d6s10;s7;d8;s12;s13;s11d12;w14;s15s17;d15;s9s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s18;/rC:;0,1.0089,0;7.1929,5.6873,0;.8707,-.4993,0;2.6039,-.5053,0;.8707,1.5185,0;3.4805,-.0073,0;6.2125,5.4829,0;7.6872,4.818,0;1.7371,0,0;1.7414,1.0089,0;3.4848,1.0014,0;6.1015,4.4875,0;4.3535,1.4968,0;5.2328,3.9921,0;2.6125,1.5125,0;4.3588,2.4968,0;5.2275,2.9921,0;4.3695,4.4967,0;7.0175,4.0749,0;-.4326,-.2506,0;-.4338,1.2576,0;7.3987,6.143,0;.8712,-.9993,0;2.6011,-1.0053,0;.8707,2.0185,0;3.9121,-.2597,0;5.8427,5.8194,0;8.1843,4.764,0;4.7852,1.2445,0;5.6592,2.7398,0;
Duplicates	CHEMBL5185412
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185412.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185412.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185412.sdf