CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193250 (2535728)

Formula C₁₉H₁₇N₅OS

MW 363.44

InChIKey ZSIRWXZJCGMCNP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.71

logP 4.09098

PSA 108.9

MR 101.941

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.24437

PM7_Total_Energy_ev -3964.69601

PM7_Electronic_Energy_ev -29374.08617

PM7_Dipole_Debye 10.60494

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.128

PM7_LUMO_Energy_ev -1.104

PM7_COSMO_Area_square_ang 387.93

PM7_COSMO_Volue_cubic_ang 429.66

PM7_Electron_Affinity_ev 1.104

PM7_Ionization_Energy_ev 9.128

PM7_Energy_Gap_ev 8.024

PM7_Global_Hardness_ev 4.012

PM7_Global_Softness_ev 0.24925224327018944

PM7_Chemical_Potential_ev -5.116

PM7_Electronigativity_ev 5.116

PM7_Back_Donation_Energy_ev -1.003

PM7_Electrophilicity_ev 3.2618963110667996

OPENEYE_Name [4-[[1-(3,4-dimethylphenyl)-5-methyl-triazole-4-carbonyl]amino]phenyl] thiocyanate

SMILES C(#N)Sc1ccc(cc1)NC(=O)c2c(n(nn2)c3ccc(c(c3)C)C)C

Canonical_SMILES N#CSc1ccc(cc1)NC(=O)c1nnn(c1C)c1ccc(c(c1)C)C

InChI 1/C19H17N5OS/c1-12-4-7-16(10-13(12)2)24-14(3)18(22-23-24)19(25)21-15-5-8-17(9-6-15)26-11-20/h4-10H,1-3H3,(H,21,25)/f/h21H

InChI_3D 1S/C19H17N5OS/c1-12-4-7-16(10-13(12)2)24-14(3)18(22-23-24)19(25)21-15-5-8-17(9-6-15)26-11-20/h4-10H,1-3H3,(H,21,25)

AuxInfo 1/1/N:17,18,19,2,4,5,3,6,7,8,1,9,10,15,12,11,13,14,16,20,24,21,22,23,25,26/E:(5,6)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;s2;s8d9;s3d8;s4d5;s6d7;;d14;s14;s9;s10;s15;t1;s14;d21;s11s15s22;s12s16;d16;s1s13;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:-3.5392,-4.8579,0;1.3645,4.0568,0;1.366,3.0516,0;-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;-.369,3.049,0;.4962,4.553,0;-.3705,4.0542,0;.4993,2.5426,0;-.7722,-2.5306,0;-1.956,-4.1555,0;;-.3065,.9518,0;-.5888,-.8082,0;.4947,5.553,0;-1.2366,4.5541,0;-1.2577,1.2604,0;-4.5336,-4.752,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-2.5448,-4.9637,0;1.7967,4.3081,0;1.8001,2.8036,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;-.8024,2.7996,0;-.0053,5.5522,0;.9947,5.5538,0;.4939,6.053,0;-1.4866,4.1211,0;-.9866,4.9871,0;-1.6696,4.8041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;.3139,-1.7752,0;

Duplicates CHEMBL5193250

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193250.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193250.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193250.sdf

Formula	C₁₉H₁₇N₅OS
MW	363.44
InChIKey	ZSIRWXZJCGMCNP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.71
logP	4.09098
PSA	108.9
MR	101.941
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.24437
PM7_Total_Energy_ev	-3964.69601
PM7_Electronic_Energy_ev	-29374.08617
PM7_Dipole_Debye	10.60494
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.128
PM7_LUMO_Energy_ev	-1.104
PM7_COSMO_Area_square_ang	387.93
PM7_COSMO_Volue_cubic_ang	429.66
PM7_Electron_Affinity_ev	1.104
PM7_Ionization_Energy_ev	9.128
PM7_Energy_Gap_ev	8.024
PM7_Global_Hardness_ev	4.012
PM7_Global_Softness_ev	0.24925224327018944
PM7_Chemical_Potential_ev	-5.116
PM7_Electronigativity_ev	5.116
PM7_Back_Donation_Energy_ev	-1.003
PM7_Electrophilicity_ev	3.2618963110667996
OPENEYE_Name	[4-[[1-(3,4-dimethylphenyl)-5-methyl-triazole-4-carbonyl]amino]phenyl] thiocyanate
SMILES	C(#N)Sc1ccc(cc1)NC(=O)c2c(n(nn2)c3ccc(c(c3)C)C)C
Canonical_SMILES	N#CSc1ccc(cc1)NC(=O)c1nnn(c1C)c1ccc(c(c1)C)C
InChI	1/C19H17N5OS/c1-12-4-7-16(10-13(12)2)24-14(3)18(22-23-24)19(25)21-15-5-8-17(9-6-15)26-11-20/h4-10H,1-3H3,(H,21,25)/f/h21H
InChI_3D	1S/C19H17N5OS/c1-12-4-7-16(10-13(12)2)24-14(3)18(22-23-24)19(25)21-15-5-8-17(9-6-15)26-11-20/h4-10H,1-3H3,(H,21,25)
AuxInfo	1/1/N:17,18,19,2,4,5,3,6,7,8,1,9,10,15,12,11,13,14,16,20,24,21,22,23,25,26/E:(5,6)(8,9)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNOSHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;s2;s8d9;s3d8;s4d5;s6d7;;d14;s14;s9;s10;s15;t1;s14;d21;s11s15s22;s12s16;d16;s1s13;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s24;/rC:-3.5392,-4.8579,0;1.3645,4.0568,0;1.366,3.0516,0;-.364,-3.4435,0;-1.7663,-2.4218,0;-.9559,-4.2559,0;-2.3582,-3.2343,0;-.369,3.049,0;.4962,4.553,0;-.3705,4.0542,0;.4993,2.5426,0;-.7722,-2.5306,0;-1.956,-4.1555,0;;-.3065,.9518,0;-.5888,-.8082,0;.4947,5.553,0;-1.2366,4.5541,0;-1.2577,1.2604,0;-4.5336,-4.752,0;1.0015,0,0;1.3133,.9518,0;.5008,1.5426,0;-.1833,-1.7223,0;-1.5832,-.7024,0;-2.5448,-4.9637,0;1.7967,4.3081,0;1.8001,2.8036,0;.1333,-3.4957,0;-1.9684,-1.9645,0;-.7517,-4.7124,0;-2.8552,-3.1799,0;-.8024,2.7996,0;-.0053,5.5522,0;.9947,5.5538,0;.4939,6.053,0;-1.4866,4.1211,0;-.9866,4.9871,0;-1.6696,4.8041,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;.3139,-1.7752,0;
Duplicates	CHEMBL5193250
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193250.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193250.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193250.sdf