CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38576 (12390)

Formula C₁₃H₂₂N₄O₃S

MW 314.4

InChIKey NKNFWVNSBIXGLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 1.7605

PSA 102.62

MR 81.08

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.02636

PM7_Total_Energy_ev -3701.00938

PM7_Electronic_Energy_ev -26678.71409

PM7_Dipole_Debye 3.57571

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.438

PM7_COSMO_Area_square_ang 347.84

PM7_COSMO_Volue_cubic_ang 382.84

PM7_Electron_Affinity_ev 0.438

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 8.257

PM7_Global_Hardness_ev 4.1285

PM7_Global_Softness_ev 0.24221872350732712

PM7_Chemical_Potential_ev -4.5665

PM7_Electronigativity_ev 4.5665

PM7_Back_Donation_Energy_ev -1.032125

PM7_Electrophilicity_ev 2.52548410439627

OPENEYE_Name ethyl 2-[[5-~{tert}-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

SMILES c1(nc(n(n1)C(=O)N(C)C)SCC(=O)OCC)C(C)(C)C

Canonical_SMILES CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C

InChI 1/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3

InChI_3D 1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3

AuxInfo 1/0/N:5,6,7,8,9,10,12,11,3,1,2,4,13,14,15,17,16,18,19,20,21/E:(2,3,4)(5,6)/rA:43nCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s5;s1s6s7s8;s1d2;d1;s2s4s15;s4s9s10;d3;d4;s3s12;s2s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;-1.308,.9518,0;-3.7449,-.0784,0;-.5022,2.5426,0;-5.0223,-2.3954,0;-.2229,-1.3965,0;1.3965,-.2229,0;1.1736,-1.6195,0;1.2298,2.5452,0;.3615,4.0439,0;-3.0021,.591,0;-4.2795,-1.7259,0;.5868,-.8097,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.363,3.0439,0;-4.6961,.2302,0;-1.369,3.0413,0;-3.5366,-1.0565,0;-2.2592,1.2604,0;-4.6876,-2.7668,0;-5.3571,-2.0239,0;-5.3938,-2.7301,0;-.5163,-.9917,0;.0705,-1.8014,0;-.6278,-1.6899,0;1.6899,-.6278,0;1.8014,.0705,0;1.1031,.1819,0;1.5785,-1.326,0;1.467,-2.0243,0;.7688,-1.9129,0;1.4792,2.9786,0;.9805,2.1119,0;1.6632,2.2959,0;.8615,4.0447,0;-.1385,4.0432,0;.3607,4.5439,0;-3.3368,.9624,0;-2.6673,.2196,0;-4.6142,-1.3545,0;-3.9448,-2.0974,0;

Duplicates ChEBI38576

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38576.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38576.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38576.sdf

Formula	C₁₃H₂₂N₄O₃S
MW	314.4
InChIKey	NKNFWVNSBIXGLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	1.7605
PSA	102.62
MR	81.08
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.02636
PM7_Total_Energy_ev	-3701.00938
PM7_Electronic_Energy_ev	-26678.71409
PM7_Dipole_Debye	3.57571
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.438
PM7_COSMO_Area_square_ang	347.84
PM7_COSMO_Volue_cubic_ang	382.84
PM7_Electron_Affinity_ev	0.438
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	8.257
PM7_Global_Hardness_ev	4.1285
PM7_Global_Softness_ev	0.24221872350732712
PM7_Chemical_Potential_ev	-4.5665
PM7_Electronigativity_ev	4.5665
PM7_Back_Donation_Energy_ev	-1.032125
PM7_Electrophilicity_ev	2.52548410439627
OPENEYE_Name	ethyl 2-[[5-~{tert}-butyl-2-(dimethylcarbamoyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILES	c1(nc(n(n1)C(=O)N(C)C)SCC(=O)OCC)C(C)(C)C
Canonical_SMILES	CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C
InChI	1/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3
InChI_3D	1S/C13H22N4O3S/c1-7-20-9(18)8-21-11-14-10(13(2,3)4)15-17(11)12(19)16(5)6/h7-8H2,1-6H3
AuxInfo	1/0/N:5,6,7,8,9,10,12,11,3,1,2,4,13,14,15,17,16,18,19,20,21/E:(2,3,4)(5,6)/rA:43nCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s5;s1s6s7s8;s1d2;d1;s2s4s15;s4s9s10;d3;d4;s3s12;s2s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;-1.308,.9518,0;-3.7449,-.0784,0;-.5022,2.5426,0;-5.0223,-2.3954,0;-.2229,-1.3965,0;1.3965,-.2229,0;1.1736,-1.6195,0;1.2298,2.5452,0;.3615,4.0439,0;-3.0021,.591,0;-4.2795,-1.7259,0;.5868,-.8097,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;.363,3.0439,0;-4.6961,.2302,0;-1.369,3.0413,0;-3.5366,-1.0565,0;-2.2592,1.2604,0;-4.6876,-2.7668,0;-5.3571,-2.0239,0;-5.3938,-2.7301,0;-.5163,-.9917,0;.0705,-1.8014,0;-.6278,-1.6899,0;1.6899,-.6278,0;1.8014,.0705,0;1.1031,.1819,0;1.5785,-1.326,0;1.467,-2.0243,0;.7688,-1.9129,0;1.4792,2.9786,0;.9805,2.1119,0;1.6632,2.2959,0;.8615,4.0447,0;-.1385,4.0432,0;.3607,4.5439,0;-3.3368,.9624,0;-2.6673,.2196,0;-4.6142,-1.3545,0;-3.9448,-2.0974,0;
Duplicates	ChEBI38576
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38576.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38576.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38576.sdf