CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196707_s0 (2539522)

Formula C₁₉H₁₈N₄O₃S

MW 382.44

InChIKey KQKWXSQTTDLZSO-BDGWVKIONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.1158

PSA 122.42

MR 101.721

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.97637

PM7_Total_Energy_ev -4382.82

PM7_Electronic_Energy_ev -34593.5213

PM7_Dipole_Debye 10.4179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.853

PM7_COSMO_Area_square_ang 387.37

PM7_COSMO_Volue_cubic_ang 444.56

PM7_Electron_Affinity_ev 0.853

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 7.97

PM7_Global_Hardness_ev 3.985

PM7_Global_Softness_ev 0.25094102885821834

PM7_Chemical_Potential_ev -4.838

PM7_Electronigativity_ev 4.838

PM7_Back_Donation_Energy_ev -0.99625

PM7_Electrophilicity_ev 2.93679347553325

OPENEYE_Name (2~{S})-~{N}-(methylcarbamoyl)-2-phenyl-2-[[5-(p-tolyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

SMILES c1ccc(cc1)C(C(=O)NC(=O)NC)Sc2nnc(o2)c3ccc(cc3)C

Canonical_SMILES CNC(=O)NC(=O)[C@H](c1ccccc1)Sc1nnc(o1)c1ccc(cc1)C

InChI 1/C19H18N4O3S/c1-12-8-10-14(11-9-12)17-22-23-19(26-17)27-15(13-6-4-3-5-7-13)16(24)21-18(25)20-2/h3-11,15H,1-2H3,(H2,20,21,24,25)/f/h20-21H

InChI_3D 1S/C19H18N4O3S/c1-12-8-10-14(11-9-12)17-22-23-19(26-17)27-15(13-6-4-3-5-7-13)16(24)21-18(25)20-2/h3-11,15H,1-2H3,(H2,20,21,24,25)/t15-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,6,7,8,9,4,5,11,12,10,19,15,13,16,14,23,22,20,21,24,25,26,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;;;s11;;s12s15;d13;d14s20;s15s16;s16s18;d15;d16;s13s14;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s22;s23;/rC:-6.0425,2.107,0;-5.065,2.3182,0;-6.3539,1.1567,0;1.1579,1.2862,0;1.6918,-.3647,0;-4.3921,1.5714,0;-5.681,.4099,0;2.1144,1.5955,0;2.6482,-.0554,0;.9515,.3077,0;2.8644,.9263,0;-4.6967,.6135,0;;-1.6198,0,0;-3.3578,-.8722,0;-2.997,-2.5663,0;3.8159,1.2339,0;-2.6362,-4.2603,0;-4.0272,-.1293,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.6664,-1.8234,0;-3.3056,-3.5174,0;-2.3797,-.6639,0;-2.0189,-2.3579,0;-.8125,.5908,0;-3.2844,.5401,0;-6.3772,2.4784,0;-4.9114,2.794,0;-6.8431,1.0532,0;.7863,1.6207,0;1.5864,-.8534,0;-3.9034,1.677,0;-5.8367,-.0652,0;2.2176,2.0847,0;3.0183,-.3916,0;3.9697,.7582,0;3.662,1.7097,0;4.2916,1.3878,0;-3.0076,-4.595,0;-2.2647,-3.9256,0;-2.3015,-4.6318,0;-4.3987,-.4641,0;-4.1555,-1.9276,0;-3.7946,-3.6216,0;

Duplicates CHEMBL5196707_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196707_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196707_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196707_s0.sdf

Formula	C₁₉H₁₈N₄O₃S
MW	382.44
InChIKey	KQKWXSQTTDLZSO-BDGWVKIONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.1158
PSA	122.42
MR	101.721
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.97637
PM7_Total_Energy_ev	-4382.82
PM7_Electronic_Energy_ev	-34593.5213
PM7_Dipole_Debye	10.4179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.853
PM7_COSMO_Area_square_ang	387.37
PM7_COSMO_Volue_cubic_ang	444.56
PM7_Electron_Affinity_ev	0.853
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	7.97
PM7_Global_Hardness_ev	3.985
PM7_Global_Softness_ev	0.25094102885821834
PM7_Chemical_Potential_ev	-4.838
PM7_Electronigativity_ev	4.838
PM7_Back_Donation_Energy_ev	-0.99625
PM7_Electrophilicity_ev	2.93679347553325
OPENEYE_Name	(2~{S})-~{N}-(methylcarbamoyl)-2-phenyl-2-[[5-(p-tolyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILES	c1ccc(cc1)C(C(=O)NC(=O)NC)Sc2nnc(o2)c3ccc(cc3)C
Canonical_SMILES	CNC(=O)NC(=O)[C@H](c1ccccc1)Sc1nnc(o1)c1ccc(cc1)C
InChI	1/C19H18N4O3S/c1-12-8-10-14(11-9-12)17-22-23-19(26-17)27-15(13-6-4-3-5-7-13)16(24)21-18(25)20-2/h3-11,15H,1-2H3,(H2,20,21,24,25)/f/h20-21H
InChI_3D	1S/C19H18N4O3S/c1-12-8-10-14(11-9-12)17-22-23-19(26-17)27-15(13-6-4-3-5-7-13)16(24)21-18(25)20-2/h3-11,15H,1-2H3,(H2,20,21,24,25)/t15-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,6,7,8,9,4,5,11,12,10,19,15,13,16,14,23,22,20,21,24,25,26,27/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;s8d9;d6s7;s10;;;;s11;;s12s15;d13;d14s20;s15s16;s16s18;d15;d16;s13s14;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s22;s23;/rC:-6.0425,2.107,0;-5.065,2.3182,0;-6.3539,1.1567,0;1.1579,1.2862,0;1.6918,-.3647,0;-4.3921,1.5714,0;-5.681,.4099,0;2.1144,1.5955,0;2.6482,-.0554,0;.9515,.3077,0;2.8644,.9263,0;-4.6967,.6135,0;;-1.6198,0,0;-3.3578,-.8722,0;-2.997,-2.5663,0;3.8159,1.2339,0;-2.6362,-4.2603,0;-4.0272,-.1293,0;-.3118,-.9518,0;-1.3133,-.9518,0;-3.6664,-1.8234,0;-3.3056,-3.5174,0;-2.3797,-.6639,0;-2.0189,-2.3579,0;-.8125,.5908,0;-3.2844,.5401,0;-6.3772,2.4784,0;-4.9114,2.794,0;-6.8431,1.0532,0;.7863,1.6207,0;1.5864,-.8534,0;-3.9034,1.677,0;-5.8367,-.0652,0;2.2176,2.0847,0;3.0183,-.3916,0;3.9697,.7582,0;3.662,1.7097,0;4.2916,1.3878,0;-3.0076,-4.595,0;-2.2647,-3.9256,0;-2.3015,-4.6318,0;-4.3987,-.4641,0;-4.1555,-1.9276,0;-3.7946,-3.6216,0;
Duplicates	CHEMBL5196707_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196707_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196707_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196707_s0.sdf