CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182534 (97597)

Formula C₈H₁₃N₃OS

MW 199.27

InChIKey MIWRSUQXSCLDNV-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 1.1843

PSA 83.94

MR 53.6437

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.01349

PM7_Total_Energy_ev -2188.46351

PM7_Electronic_Energy_ev -12835.95041

PM7_Dipole_Debye 2.25559

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.313

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 222.86

PM7_COSMO_Volue_cubic_ang 237.34

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 9.313

PM7_Energy_Gap_ev 8.25

PM7_Global_Hardness_ev 4.125

PM7_Global_Softness_ev 0.24242424242424243

PM7_Chemical_Potential_ev -5.188

PM7_Electronigativity_ev 5.188

PM7_Back_Donation_Energy_ev -1.03125

PM7_Electrophilicity_ev 3.2624659393939393

OPENEYE_Name 6-~{tert}-butyl-3-methylsulfanyl-4~{H}-1,2,4-triazin-5-one

SMILES c1(c(=O)[nH]c(nn1)SC)C(C)(C)C

Canonical_SMILES CSc1nnc(c(=O)[nH]1)C(C)(C)C

InChI 1/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12)/f/h9H

InChI_3D 1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12)

AuxInfo 1/1/N:4,5,6,7,1,2,3,8,11,9,10,12,13/E:(1,2,3)/F:m/E:m/rA:26nCCCCCCCCNNNOSHHHHHHHHHHHHH/rB:s1;;;;;;s1s4s5s6;d1;d3s9;s2s3;d2;s3s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;/rC:0,1.0052,0;;1.735,0,0;-.3701,2.3701,0;-1.3649,.6351,0;-1.735,2.0001,0;2.5988,-1.5013,0;-.8675,1.5026,0;.8675,1.5129,0;1.735,1.0052,0;.8675,-.4975,0;-.8653,-.5013,0;2.6003,-.5013,0;-.8038,2.6189,0;-.1213,2.8039,0;.0637,2.1214,0;-1.7987,.8839,0;-1.6137,.2014,0;-.9312,.3864,0;-1.4863,2.4338,0;-1.9837,1.5663,0;-2.1687,2.2488,0;2.0988,-1.5005,0;3.0988,-1.502,0;2.5981,-2.0013,0;.8675,-.9975,0;

Duplicates ChEBI182534

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182534.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182534.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182534.sdf

Formula	C₈H₁₃N₃OS
MW	199.27
InChIKey	MIWRSUQXSCLDNV-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	1.1843
PSA	83.94
MR	53.6437
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.01349
PM7_Total_Energy_ev	-2188.46351
PM7_Electronic_Energy_ev	-12835.95041
PM7_Dipole_Debye	2.25559
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.313
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	222.86
PM7_COSMO_Volue_cubic_ang	237.34
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	9.313
PM7_Energy_Gap_ev	8.25
PM7_Global_Hardness_ev	4.125
PM7_Global_Softness_ev	0.24242424242424243
PM7_Chemical_Potential_ev	-5.188
PM7_Electronigativity_ev	5.188
PM7_Back_Donation_Energy_ev	-1.03125
PM7_Electrophilicity_ev	3.2624659393939393
OPENEYE_Name	6-~{tert}-butyl-3-methylsulfanyl-4~{H}-1,2,4-triazin-5-one
SMILES	c1(c(=O)[nH]c(nn1)SC)C(C)(C)C
Canonical_SMILES	CSc1nnc(c(=O)[nH]1)C(C)(C)C
InChI	1/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12)/f/h9H
InChI_3D	1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12)
AuxInfo	1/1/N:4,5,6,7,1,2,3,8,11,9,10,12,13/E:(1,2,3)/F:m/E:m/rA:26nCCCCCCCCNNNOSHHHHHHHHHHHHH/rB:s1;;;;;;s1s4s5s6;d1;d3s9;s2s3;d2;s3s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;/rC:0,1.0052,0;;1.735,0,0;-.3701,2.3701,0;-1.3649,.6351,0;-1.735,2.0001,0;2.5988,-1.5013,0;-.8675,1.5026,0;.8675,1.5129,0;1.735,1.0052,0;.8675,-.4975,0;-.8653,-.5013,0;2.6003,-.5013,0;-.8038,2.6189,0;-.1213,2.8039,0;.0637,2.1214,0;-1.7987,.8839,0;-1.6137,.2014,0;-.9312,.3864,0;-1.4863,2.4338,0;-1.9837,1.5663,0;-2.1687,2.2488,0;2.0988,-1.5005,0;3.0988,-1.502,0;2.5981,-2.0013,0;.8675,-.9975,0;
Duplicates	ChEBI182534
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182534.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182534.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182500-0000182749/ChEBI182534.sdf