CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04250 (4562)

Formula C₉H₂₀NOS

MW 190.32

InChIKey AWBGQVBMGBZGLS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 1.7525

PSA 42.37

MR 55.5424

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.45618

PM7_Total_Energy_ev -2027.5562

PM7_Electronic_Energy_ev -12051.144

PM7_Dipole_Debye 13.68107

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.455

PM7_LUMO_Energy_ev -4.293

PM7_COSMO_Area_square_ang 249.45

PM7_COSMO_Volue_cubic_ang 262.38

PM7_Electron_Affinity_ev 4.293

PM7_Ionization_Energy_ev 12.455

PM7_Energy_Gap_ev 8.162

PM7_Global_Hardness_ev 4.081

PM7_Global_Softness_ev 0.2450379808870375

PM7_Chemical_Potential_ev -8.374

PM7_Electronigativity_ev 8.374

PM7_Back_Donation_Energy_ev -1.02025

PM7_Electrophilicity_ev 8.591506493506493

OPENEYE_Name 2-butanoylsulfanylethyl(trimethyl)ammonium

SMILES C(=O)(CCC)SCC[N+](C)(C)C

Canonical_SMILES CCCC(=O)SCC[N+](C)(C)C

InChI 1/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1

InChI_3D 1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1

AuxInfo 1/0/N:2,3,4,5,7,6,8,9,1,10,11,12/E:(2,3,4)/CRV:10+1/rA:32nCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s8;s3s4s5s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-1.5,-2.5981,0;-4.5,.866,0;-3.5,-.134,0;-3.5,1.866,0;-.5,-.866,0;-1,-1.7321,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-4,-.134,0;-3,-.134,0;-3.5,-.634,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;

Duplicates DB04250

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04250.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04250.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04250.sdf

Formula	C₉H₂₀NOS
MW	190.32
InChIKey	AWBGQVBMGBZGLS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	1.7525
PSA	42.37
MR	55.5424
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.45618
PM7_Total_Energy_ev	-2027.5562
PM7_Electronic_Energy_ev	-12051.144
PM7_Dipole_Debye	13.68107
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.455
PM7_LUMO_Energy_ev	-4.293
PM7_COSMO_Area_square_ang	249.45
PM7_COSMO_Volue_cubic_ang	262.38
PM7_Electron_Affinity_ev	4.293
PM7_Ionization_Energy_ev	12.455
PM7_Energy_Gap_ev	8.162
PM7_Global_Hardness_ev	4.081
PM7_Global_Softness_ev	0.2450379808870375
PM7_Chemical_Potential_ev	-8.374
PM7_Electronigativity_ev	8.374
PM7_Back_Donation_Energy_ev	-1.02025
PM7_Electrophilicity_ev	8.591506493506493
OPENEYE_Name	2-butanoylsulfanylethyl(trimethyl)ammonium
SMILES	C(=O)(CCC)SCC[N+](C)(C)C
Canonical_SMILES	CCCC(=O)SCC[N+](C)(C)C
InChI	1/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1
InChI_3D	1S/C9H20NOS/c1-5-6-9(11)12-8-7-10(2,3)4/h5-8H2,1-4H3/q+1
AuxInfo	1/0/N:2,3,4,5,7,6,8,9,1,10,11,12/E:(2,3,4)/CRV:10+1/rA:32nCCCCCCCCCN+OSHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;;s8;s3s4s5s8;d1;s1s9;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-1.5,-2.5981,0;-4.5,.866,0;-3.5,-.134,0;-3.5,1.866,0;-.5,-.866,0;-1,-1.7321,0;-2.5,.866,0;-1.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-4.5,1.366,0;-4.5,.366,0;-5,.866,0;-4,-.134,0;-3,-.134,0;-3.5,-.634,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;
Duplicates	DB04250
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04250.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04250.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04250.sdf