CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194288 (107556)

Formula C₁₉H₁₉N₃OS

MW 337.44

InChIKey RHXWYCGZGKSRGG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.12

logP 4.4328

PSA 65.24

MR 98.165

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.48309

PM7_Total_Energy_ev -3618.59434

PM7_Electronic_Energy_ev -26621.41352

PM7_Dipole_Debye 6.66603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.602

PM7_LUMO_Energy_ev -0.482

PM7_COSMO_Area_square_ang 376.68

PM7_COSMO_Volue_cubic_ang 412.96

PM7_Electron_Affinity_ev 0.482

PM7_Ionization_Energy_ev 8.602

PM7_Energy_Gap_ev 8.12

PM7_Global_Hardness_ev 4.06

PM7_Global_Softness_ev 0.24630541871921183

PM7_Chemical_Potential_ev -4.542

PM7_Electronigativity_ev 4.542

PM7_Back_Donation_Energy_ev -1.015

PM7_Electrophilicity_ev 2.540611330049261

OPENEYE_Name 3-allylsulfanyl-4-(4-benzyloxyphenyl)-5-methyl-1,2,4-triazole

SMILES c1ccc(cc1)COc2ccc(cc2)n3c(nnc3SCC=C)C

Canonical_SMILES C=CCSc1nnc(n1c1ccc(cc1)OCc1ccccc1)C

InChI 1/C19H19N3OS/c1-3-13-24-19-21-20-15(2)22(19)17-9-11-18(12-10-17)23-14-16-7-5-4-6-8-16/h3-12H,1,13-14H2,2H3

InChI_3D 1S/C19H19N3OS/c1-3-13-24-19-21-20-15(2)22(19)17-9-11-18(12-10-17)23-14-16-7-5-4-6-8-16/h3-12H,1,13-14H2,2H3

AuxInfo 1/0/N:15,17,16,1,2,3,4,5,6,7,8,9,19,18,13,10,11,12,14,20,21,22,23,24/E:(5,6)(7,8)(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;d15;s13;s10;s16;d13;d14s20;s11s13s14;s12s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:-1.7366,-6.9072,0;-2.7314,-6.8043,0;-1.1454,-6.1006,0;-3.139,-5.8854,0;-1.5531,-5.1818,0;-1.1821,-1.7212,0;-2.5844,-.6995,0;-1.7741,-2.5336,0;-3.1764,-1.512,0;-2.5519,-5.0695,0;-1.5903,-.8082,0;-2.7742,-2.4331,0;;-1.308,.9518,0;-3.627,3.5252,0;-2.6758,3.2165,0;.5868,-.8097,0;-2.9575,-4.1555,0;-2.4675,2.2385,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-3.363,-3.2414,0;-2.2592,1.2604,0;-1.5339,-7.3642,0;-3.0252,-7.2088,0;-.6483,-6.1543,0;-3.6363,-5.834,0;-1.2575,-4.7786,0;-.6849,-1.7734,0;-2.7866,-.2422,0;-1.5699,-2.9901,0;-3.6734,-1.4576,0;-3.7312,4.0142,0;-3.9984,3.1905,0;-2.3044,3.5513,0;.1819,-1.1031,0;.9917,-.5163,0;.8802,-1.2146,0;-3.4145,-4.3582,0;-2.5004,-3.9527,0;-1.9785,2.3426,0;-2.9565,2.1343,0;

Duplicates ChEBI194288

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194288.sdf

Formula	C₁₉H₁₉N₃OS
MW	337.44
InChIKey	RHXWYCGZGKSRGG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.12
logP	4.4328
PSA	65.24
MR	98.165
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.48309
PM7_Total_Energy_ev	-3618.59434
PM7_Electronic_Energy_ev	-26621.41352
PM7_Dipole_Debye	6.66603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.602
PM7_LUMO_Energy_ev	-0.482
PM7_COSMO_Area_square_ang	376.68
PM7_COSMO_Volue_cubic_ang	412.96
PM7_Electron_Affinity_ev	0.482
PM7_Ionization_Energy_ev	8.602
PM7_Energy_Gap_ev	8.12
PM7_Global_Hardness_ev	4.06
PM7_Global_Softness_ev	0.24630541871921183
PM7_Chemical_Potential_ev	-4.542
PM7_Electronigativity_ev	4.542
PM7_Back_Donation_Energy_ev	-1.015
PM7_Electrophilicity_ev	2.540611330049261
OPENEYE_Name	3-allylsulfanyl-4-(4-benzyloxyphenyl)-5-methyl-1,2,4-triazole
SMILES	c1ccc(cc1)COc2ccc(cc2)n3c(nnc3SCC=C)C
Canonical_SMILES	C=CCSc1nnc(n1c1ccc(cc1)OCc1ccccc1)C
InChI	1/C19H19N3OS/c1-3-13-24-19-21-20-15(2)22(19)17-9-11-18(12-10-17)23-14-16-7-5-4-6-8-16/h3-12H,1,13-14H2,2H3
InChI_3D	1S/C19H19N3OS/c1-3-13-24-19-21-20-15(2)22(19)17-9-11-18(12-10-17)23-14-16-7-5-4-6-8-16/h3-12H,1,13-14H2,2H3
AuxInfo	1/0/N:15,17,16,1,2,3,4,5,6,7,8,9,19,18,13,10,11,12,14,20,21,22,23,24/E:(5,6)(7,8)(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCNNNOSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;d15;s13;s10;s16;d13;d14s20;s11s13s14;s12s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:-1.7366,-6.9072,0;-2.7314,-6.8043,0;-1.1454,-6.1006,0;-3.139,-5.8854,0;-1.5531,-5.1818,0;-1.1821,-1.7212,0;-2.5844,-.6995,0;-1.7741,-2.5336,0;-3.1764,-1.512,0;-2.5519,-5.0695,0;-1.5903,-.8082,0;-2.7742,-2.4331,0;;-1.308,.9518,0;-3.627,3.5252,0;-2.6758,3.2165,0;.5868,-.8097,0;-2.9575,-4.1555,0;-2.4675,2.2385,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-3.363,-3.2414,0;-2.2592,1.2604,0;-1.5339,-7.3642,0;-3.0252,-7.2088,0;-.6483,-6.1543,0;-3.6363,-5.834,0;-1.2575,-4.7786,0;-.6849,-1.7734,0;-2.7866,-.2422,0;-1.5699,-2.9901,0;-3.6734,-1.4576,0;-3.7312,4.0142,0;-3.9984,3.1905,0;-2.3044,3.5513,0;.1819,-1.1031,0;.9917,-.5163,0;.8802,-1.2146,0;-3.4145,-4.3582,0;-2.5004,-3.9527,0;-1.9785,2.3426,0;-2.9565,2.1343,0;
Duplicates	ChEBI194288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194288.sdf