CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199329_t1 (2542288)

Formula C₁₅H₁₄N₄O₃S

MW 330.36

InChIKey MJXHEGKAYSIUKM-CUNFQGHENA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 2.8771

PSA 118.34

MR 86.1314

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.45566

PM7_Total_Energy_ev -3836.3587

PM7_Electronic_Energy_ev -25156.10247

PM7_Dipole_Debye 4.99159

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.843

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 347.67

PM7_COSMO_Volue_cubic_ang 369.68

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 8.843

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -4.88

PM7_Electronigativity_ev 4.88

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 3.004592480444108

OPENEYE_Name 2-[[5-(2-furyl)-1~{H}-1,2,4-triazol-3-yl]sulfanyl]-~{N}-(3-methoxyphenyl)acetamide

SMILES c1cc(cc(c1)OC)NC(=O)CSc2n[nH]c(n2)c3ccco3

Canonical_SMILES COc1cccc(c1)NC(=O)CSc1n[nH]c(n1)c1ccco1

InChI 1/C15H14N4O3S/c1-21-11-5-2-4-10(8-11)16-13(20)9-23-15-17-14(18-19-15)12-6-3-7-22-12/h2-8H,9H2,1H3,(H,16,20)(H,17,18,19)/f/h16,18H

InChI_3D 1S/C15H14N4O3S/c1-21-11-5-2-4-10(8-11)16-13(20)9-23-15-17-14(18-19-15)12-6-3-7-22-12/h2-8H,9H2,1H3,(H,16,20)(H,17,18,19)

AuxInfo 1/1/N:14,1,2,3,4,5,7,6,15,8,9,10,13,11,12,19,18,16,17,20,22,21,23/F:m/rA:37nCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;s10;;;;s13;s11;d12s16;d11s12;s8s13;d13;s7s10;s9s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s19;/rC:6.69,.4817,0;-2.5731,.3076,0;5.6958,.374,0;7.281,-.3314,0;-1.7618,-.2796,0;5.8776,-1.3516,0;-2.2634,1.2583,0;5.2866,-.5385,0;6.8778,-1.2522,0;-.9512,.3086,0;;1.308,-.9518,0;3.8841,-1.5549,0;8.4603,-1.9563,0;2.8895,-1.6582,0;.8073,.5908,0;1.6198,0,0;.3065,-.9518,0;4.2919,-.6418,0;4.4709,-2.3646,0;-1.263,1.2636,0;7.4658,-2.061,0;1.8948,-1.7615,0;6.8926,.9388,0;-3.0486,.1529,0;5.4018,.7784,0;7.7781,-.2776,0;-1.7615,-.7796,0;5.673,-1.8078,0;-2.5581,1.6622,0;8.4079,-1.459,0;8.5127,-2.4535,0;8.9576,-1.9039,0;2.9411,-2.1555,0;2.8378,-1.1609,0;.8065,1.0908,0;3.9985,-.237,0;

Duplicates CHEMBL5199329_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199329_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199329_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199329_t1.sdf

Formula	C₁₅H₁₄N₄O₃S
MW	330.36
InChIKey	MJXHEGKAYSIUKM-CUNFQGHENA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	2.8771
PSA	118.34
MR	86.1314
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.45566
PM7_Total_Energy_ev	-3836.3587
PM7_Electronic_Energy_ev	-25156.10247
PM7_Dipole_Debye	4.99159
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.843
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	347.67
PM7_COSMO_Volue_cubic_ang	369.68
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	8.843
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-4.88
PM7_Electronigativity_ev	4.88
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	3.004592480444108
OPENEYE_Name	2-[[5-(2-furyl)-1~{H}-1,2,4-triazol-3-yl]sulfanyl]-~{N}-(3-methoxyphenyl)acetamide
SMILES	c1cc(cc(c1)OC)NC(=O)CSc2n[nH]c(n2)c3ccco3
Canonical_SMILES	COc1cccc(c1)NC(=O)CSc1n[nH]c(n1)c1ccco1
InChI	1/C15H14N4O3S/c1-21-11-5-2-4-10(8-11)16-13(20)9-23-15-17-14(18-19-15)12-6-3-7-22-12/h2-8H,9H2,1H3,(H,16,20)(H,17,18,19)/f/h16,18H
InChI_3D	1S/C15H14N4O3S/c1-21-11-5-2-4-10(8-11)16-13(20)9-23-15-17-14(18-19-15)12-6-3-7-22-12/h2-8H,9H2,1H3,(H,16,20)(H,17,18,19)
AuxInfo	1/1/N:14,1,2,3,4,5,7,6,15,8,9,10,13,11,12,19,18,16,17,20,22,21,23/F:m/rA:37nCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHH/rB:;d1;s1;s2;;d2;s3d6;d4s6;d5;s10;;;;s13;s11;d12s16;d11s12;s8s13;d13;s7s10;s9s14;s12s15;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s19;/rC:6.69,.4817,0;-2.5731,.3076,0;5.6958,.374,0;7.281,-.3314,0;-1.7618,-.2796,0;5.8776,-1.3516,0;-2.2634,1.2583,0;5.2866,-.5385,0;6.8778,-1.2522,0;-.9512,.3086,0;;1.308,-.9518,0;3.8841,-1.5549,0;8.4603,-1.9563,0;2.8895,-1.6582,0;.8073,.5908,0;1.6198,0,0;.3065,-.9518,0;4.2919,-.6418,0;4.4709,-2.3646,0;-1.263,1.2636,0;7.4658,-2.061,0;1.8948,-1.7615,0;6.8926,.9388,0;-3.0486,.1529,0;5.4018,.7784,0;7.7781,-.2776,0;-1.7615,-.7796,0;5.673,-1.8078,0;-2.5581,1.6622,0;8.4079,-1.459,0;8.5127,-2.4535,0;8.9576,-1.9039,0;2.9411,-2.1555,0;2.8378,-1.1609,0;.8065,1.0908,0;3.9985,-.237,0;
Duplicates	CHEMBL5199329_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199329_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199329_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199329_t1.sdf