CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07902 (7407)

Formula C₁₄H₁₆N₄O₃S

MW 320.37

InChIKey QBMYJIFXSXKPFS-JLGFQASFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

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 2.05

logP 3.2834

PSA 121.45

MR 84.3689

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.52959

PM7_Total_Energy_ev -3742.86957

PM7_Electronic_Energy_ev -26320.21684

PM7_Dipole_Debye 2.06037

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -1.261

PM7_COSMO_Area_square_ang 335.19

PM7_COSMO_Volue_cubic_ang 361.18

PM7_Electron_Affinity_ev 1.261

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 7.844

PM7_Global_Hardness_ev 3.922

PM7_Global_Softness_ev 0.25497195308516063

PM7_Chemical_Potential_ev -5.183

PM7_Electronigativity_ev 5.183

PM7_Back_Donation_Energy_ev -0.9805

PM7_Electrophilicity_ev 3.4247181285058645

OPENEYE_Name ~{tert}-butyl ~{N}-[2-(thiazol-2-ylcarbamoyl)-3-pyridyl]carbamate

SMILES c1cc(c(nc1)C(=O)Nc2nccs2)NC(=O)OC(C)(C)C

Canonical_SMILES O=C(OC(C)(C)C)Nc1cccnc1C(=O)Nc1nccs1

InChI 1/C14H16N4O3S/c1-14(2,3)21-13(20)17-9-5-4-6-15-10(9)11(19)18-12-16-7-8-22-12/h4-8H,1-3H3,(H,17,20)(H,16,18,19)/f/h17-18H

InChI_3D 1S/C14H16N4O3S/c1-14(2,3)21-13(20)17-9-5-4-6-15-10(9)11(19)18-12-16-7-8-22-12/h4-8H,1-3H3,(H,17,20)(H,16,18,19)

AuxInfo 1/1/N:11,12,13,1,2,3,4,5,6,7,9,8,10,14,15,16,17,18,19,20,21,22/E:(1,2,3)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d6;;s7;;;;;s11s12s13;d3s7;s4d8;s6s10;s8s9;d9;d10;s10s14;s5s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.3445,5.073,0;4.8408,4.2048,0;.8675,.4975,0;.8675,1.5027,0;3.2561,3.8707,0;2.3856,2.3732,0;2.5995,.495,0;3.4619,-2.0063,0;2.4634,-1.0048,0;4.4634,-1.0077,0;3.4634,-1.0063,0;0,2.0104,0;3.3647,4.8664,0;1.7328,-.0038,0;2.3886,3.3732,0;3.2502,1.8707,0;2.601,1.495,0;3.4648,-.0063,0;4.1729,3.4603,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.5492,5.5292,0;5.338,4.1519,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;2.4627,-1.5048,0;2.4641,-.5048,0;1.9634,-1.0041,0;4.4641,-.5077,0;4.4627,-1.5077,0;4.9634,-1.0084,0;1.7321,-.5038,0;1.9563,3.6245,0;

Duplicates DB07902

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07902.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07902.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07902.sdf

Formula	C₁₄H₁₆N₄O₃S
MW	320.37
InChIKey	QBMYJIFXSXKPFS-JLGFQASFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
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	2.05
logP	3.2834
PSA	121.45
MR	84.3689
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.52959
PM7_Total_Energy_ev	-3742.86957
PM7_Electronic_Energy_ev	-26320.21684
PM7_Dipole_Debye	2.06037
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-1.261
PM7_COSMO_Area_square_ang	335.19
PM7_COSMO_Volue_cubic_ang	361.18
PM7_Electron_Affinity_ev	1.261
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	7.844
PM7_Global_Hardness_ev	3.922
PM7_Global_Softness_ev	0.25497195308516063
PM7_Chemical_Potential_ev	-5.183
PM7_Electronigativity_ev	5.183
PM7_Back_Donation_Energy_ev	-0.9805
PM7_Electrophilicity_ev	3.4247181285058645
OPENEYE_Name	~{tert}-butyl ~{N}-[2-(thiazol-2-ylcarbamoyl)-3-pyridyl]carbamate
SMILES	c1cc(c(nc1)C(=O)Nc2nccs2)NC(=O)OC(C)(C)C
Canonical_SMILES	O=C(OC(C)(C)C)Nc1cccnc1C(=O)Nc1nccs1
InChI	1/C14H16N4O3S/c1-14(2,3)21-13(20)17-9-5-4-6-15-10(9)11(19)18-12-16-7-8-22-12/h4-8H,1-3H3,(H,17,20)(H,16,18,19)/f/h17-18H
InChI_3D	1S/C14H16N4O3S/c1-14(2,3)21-13(20)17-9-5-4-6-15-10(9)11(19)18-12-16-7-8-22-12/h4-8H,1-3H3,(H,17,20)(H,16,18,19)
AuxInfo	1/1/N:11,12,13,1,2,3,4,5,6,7,9,8,10,14,15,16,17,18,19,20,21,22/E:(1,2,3)/F:m/E:m/rA:38nCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d6;;s7;;;;;s11s12s13;d3s7;s4d8;s6s10;s8s9;d9;d10;s10s14;s5s8;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.3445,5.073,0;4.8408,4.2048,0;.8675,.4975,0;.8675,1.5027,0;3.2561,3.8707,0;2.3856,2.3732,0;2.5995,.495,0;3.4619,-2.0063,0;2.4634,-1.0048,0;4.4634,-1.0077,0;3.4634,-1.0063,0;0,2.0104,0;3.3647,4.8664,0;1.7328,-.0038,0;2.3886,3.3732,0;3.2502,1.8707,0;2.601,1.495,0;3.4648,-.0063,0;4.1729,3.4603,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.5492,5.5292,0;5.338,4.1519,0;3.9619,-2.007,0;2.9619,-2.0055,0;3.4612,-2.5063,0;2.4627,-1.5048,0;2.4641,-.5048,0;1.9634,-1.0041,0;4.4641,-.5077,0;4.4627,-1.5077,0;4.9634,-1.0084,0;1.7321,-.5038,0;1.9563,3.6245,0;
Duplicates	DB07902
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07902.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07902.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07902.sdf