CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09009_s0_p7 (8651)

Formula C₁₃H₂₁N₂O₃S

MW 285.38

InChIKey QTGIAADRBBLJGA-ARFOIGNFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 40

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 1.2165

PSA 100.25

MR 78.1646

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.59376

PM7_Total_Energy_ev -3309.38705

PM7_Electronic_Energy_ev -23982.64928

PM7_Dipole_Debye 14.52815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.294

PM7_LUMO_Energy_ev -3.813

PM7_COSMO_Area_square_ang 308.12

PM7_COSMO_Volue_cubic_ang 356.78

PM7_Electron_Affinity_ev 3.813

PM7_Ionization_Energy_ev 11.294

PM7_Energy_Gap_ev 7.481

PM7_Global_Hardness_ev 3.7405

PM7_Global_Softness_ev 0.26734393797620637

PM7_Chemical_Potential_ev -7.5535

PM7_Electronigativity_ev 7.5535

PM7_Back_Donation_Energy_ev -0.935125

PM7_Electrophilicity_ev 7.6267026132869935

OPENEYE_Name [(1~{S})-2-[(2-methoxycarbonyl-4-methyl-3-thienyl)amino]-1-methyl-2-oxo-ethyl]-propyl-ammonium

SMILES c1c(c(c(s1)C(=O)OC)NC(=O)C(C)[NH2+]CCC)C

Canonical_SMILES CCC[NH2+][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)/p+1/fC13H21N2O3S/h14-15H/q+1

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)/p+1/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:40cCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHH/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;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;5.0062,-.1853,0;.9576,-3.1193,0;3.4256,2.545,0;4.1965,-.7721,0;3.3867,-1.3589,0;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;5.2996,-.5901,0;4.7128,.2196,0;5.411,.1081,0;.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;3.9031,-.3672,0;4.4899,-1.1769,0;3.0933,-.954,0;3.6801,-1.7638,0;2.0607,-2.9374,0;2.0856,-.7581,0;2.2836,-1.5408,0;2.8704,-2.3506,0;

Duplicates DB09009_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09009_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09009_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09009_s0_p7.sdf

Formula	C₁₃H₂₁N₂O₃S
MW	285.38
InChIKey	QTGIAADRBBLJGA-ARFOIGNFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	40
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	1.2165
PSA	100.25
MR	78.1646
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.59376
PM7_Total_Energy_ev	-3309.38705
PM7_Electronic_Energy_ev	-23982.64928
PM7_Dipole_Debye	14.52815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.294
PM7_LUMO_Energy_ev	-3.813
PM7_COSMO_Area_square_ang	308.12
PM7_COSMO_Volue_cubic_ang	356.78
PM7_Electron_Affinity_ev	3.813
PM7_Ionization_Energy_ev	11.294
PM7_Energy_Gap_ev	7.481
PM7_Global_Hardness_ev	3.7405
PM7_Global_Softness_ev	0.26734393797620637
PM7_Chemical_Potential_ev	-7.5535
PM7_Electronigativity_ev	7.5535
PM7_Back_Donation_Energy_ev	-0.935125
PM7_Electrophilicity_ev	7.6267026132869935
OPENEYE_Name	[(1~{S})-2-[(2-methoxycarbonyl-4-methyl-3-thienyl)amino]-1-methyl-2-oxo-ethyl]-propyl-ammonium
SMILES	c1c(c(c(s1)C(=O)OC)NC(=O)C(C)[NH2+]CCC)C
Canonical_SMILES	CCC[NH2+][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)/p+1/fC13H21N2O3S/h14-15H/q+1
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)/p+1/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:40cCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHH/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;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;5.0062,-.1853,0;.9576,-3.1193,0;3.4256,2.545,0;4.1965,-.7721,0;3.3867,-1.3589,0;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;5.2996,-.5901,0;4.7128,.2196,0;5.411,.1081,0;.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;3.9031,-.3672,0;4.4899,-1.1769,0;3.0933,-.954,0;3.6801,-1.7638,0;2.0607,-2.9374,0;2.0856,-.7581,0;2.2836,-1.5408,0;2.8704,-2.3506,0;
Duplicates	DB09009_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09009_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09009_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09009_s0_p7.sdf