CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09009_s0_p0 (8650)

Formula C₁₃H₂₀N₂O₃S

MW 284.37

InChIKey QTGIAADRBBLJGA-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.6336

PSA 95.67

MR 76.9069

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.92648

PM7_Total_Energy_ev -3302.03389

PM7_Electronic_Energy_ev -23859.06965

PM7_Dipole_Debye 7.82594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.51

PM7_LUMO_Energy_ev -0.772

PM7_COSMO_Area_square_ang 304.5

PM7_COSMO_Volue_cubic_ang 351.86

PM7_Electron_Affinity_ev 0.772

PM7_Ionization_Energy_ev 8.51

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -4.641

PM7_Electronigativity_ev 4.641

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 2.7835204187128455

OPENEYE_Name methyl 4-methyl-3-[[(2~{S})-2-(propylamino)propanoyl]amino]thiophene-2-carboxylate

SMILES c1c(c(c(s1)C(=O)OC)NC(=O)C(C)NCCC)C

Canonical_SMILES CCCN[C@H](C(=O)Nc1c(C)csc1C(=O)OC)C

InChI 1/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16)/f/h15H

InChI_3D 1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16)/t9-/m0/s1

AuxInfo 1/1/N:8,7,9,10,11,12,1,2,13,3,4,6,5,15,14,17,16,18,19/F:m/rA:39cCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s2;;;;s8;s11;s6s9;s3s6;s12s13;d5;d6;s5s10;s1s4;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;-.5888,-.8082,0;5.3162,-3.1692,0;.9576,-3.1193,0;3.4256,2.545,0;4.4031,-2.7614,0;3.4901,-2.3535,0;1.7673,-2.5325,0;1.5883,-.8097,0;2.577,-1.9457,0;3.007,.5893,0;.1858,-1.8261,0;2.4741,2.2373,0;.5008,1.5426,0;-.7821,1.1061,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;5.5201,-2.7127,0;5.1122,-3.6257,0;5.7727,-3.3731,0;.6641,-2.7145,0;1.251,-3.5242,0;.5527,-3.4127,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;4.1992,-3.2179,0;4.607,-2.3048,0;3.2861,-2.8101,0;3.694,-1.897,0;2.0607,-2.9374,0;2.0856,-.7581,0;2.5253,-1.4484,0;

Duplicates DB09009_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09009_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09009_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09009_s0_p0.sdf

Formula	C₁₃H₂₀N₂O₃S
MW	284.37
InChIKey	QTGIAADRBBLJGA-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.6336
PSA	95.67
MR	76.9069
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.92648
PM7_Total_Energy_ev	-3302.03389
PM7_Electronic_Energy_ev	-23859.06965
PM7_Dipole_Debye	7.82594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.51
PM7_LUMO_Energy_ev	-0.772
PM7_COSMO_Area_square_ang	304.5
PM7_COSMO_Volue_cubic_ang	351.86
PM7_Electron_Affinity_ev	0.772
PM7_Ionization_Energy_ev	8.51
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-4.641
PM7_Electronigativity_ev	4.641
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	2.7835204187128455
OPENEYE_Name	methyl 4-methyl-3-[[(2~{S})-2-(propylamino)propanoyl]amino]thiophene-2-carboxylate
SMILES	c1c(c(c(s1)C(=O)OC)NC(=O)C(C)NCCC)C
Canonical_SMILES	CCCN[C@H](C(=O)Nc1c(C)csc1C(=O)OC)C
InChI	1/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16)/f/h15H
InChI_3D	1S/C13H20N2O3S/c1-5-6-14-9(3)12(16)15-10-8(2)7-19-11(10)13(17)18-4/h7,9,14H,5-6H2,1-4H3,(H,15,16)/t9-/m0/s1
AuxInfo	1/1/N:8,7,9,10,11,12,1,2,13,3,4,6,5,15,14,17,16,18,19/F:m/rA:39cCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;d3;s4;;s2;;;;s8;s11;s6s9;s3s6;s12s13;d5;d6;s5s10;s1s4;s1;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;/rC:-.3065,.9518,0;;1.0015,0,0;1.3133,.9518,0;2.2648,1.2595,0;1.1805,-1.7228,0;-.5888,-.8082,0;5.3162,-3.1692,0;.9576,-3.1193,0;3.4256,2.545,0;4.4031,-2.7614,0;3.4901,-2.3535,0;1.7673,-2.5325,0;1.5883,-.8097,0;2.577,-1.9457,0;3.007,.5893,0;.1858,-1.8261,0;2.4741,2.2373,0;.5008,1.5426,0;-.7821,1.1061,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;5.5201,-2.7127,0;5.1122,-3.6257,0;5.7727,-3.3731,0;.6641,-2.7145,0;1.251,-3.5242,0;.5527,-3.4127,0;3.2717,3.0208,0;3.5794,2.0693,0;3.9013,2.6989,0;4.1992,-3.2179,0;4.607,-2.3048,0;3.2861,-2.8101,0;3.694,-1.897,0;2.0607,-2.9374,0;2.0856,-.7581,0;2.5253,-1.4484,0;
Duplicates	DB09009_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09009_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09009_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09009_s0_p0.sdf