CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02618 (2898)

Formula C₇H₁₇NO₃S

MW 195.28

InChIKey NNCRHRDBFDCWPA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.05

logP 1.4414

PSA 62.75

MR 48.6732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.88821

PM7_Total_Energy_ev -2336.2905

PM7_Electronic_Energy_ev -13282.19443

PM7_Dipole_Debye 25.5719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.306

PM7_LUMO_Energy_ev -1.554

PM7_COSMO_Area_square_ang 224.09

PM7_COSMO_Volue_cubic_ang 239.74

PM7_Electron_Affinity_ev 1.554

PM7_Ionization_Energy_ev 8.306

PM7_Energy_Gap_ev 6.752

PM7_Global_Hardness_ev 3.376

PM7_Global_Softness_ev 0.2962085308056872

PM7_Chemical_Potential_ev -4.93

PM7_Electronigativity_ev 4.93

PM7_Back_Donation_Energy_ev -0.844

PM7_Electrophilicity_ev 3.5996593601895737

OPENEYE_Name 3-[ethyl(dimethyl)ammonio]propane-1-sulfonate

SMILES CC[N+](C)(C)CCCS(=O)(=O)[O-]

Canonical_SMILES CC[N+](CCCS(=O)(=O)O)(C)C

InChI 1/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3

InChI_3D 1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3/p+1

AuxInfo 1/0/N:1,2,3,5,4,6,7,8,9,10,11,12/E:(2,3)(9,10,11)/CRV:8+1,9-1,12.6/rA:29nCCCCCCCN+O-OOSHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s4;s2s3s5s6;;;;s7s9d10d11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;2,1,0;3,0,0;2,-2,0;1,0,0;2,-1,0;2,-3,0;2,0,0;2,-5,0;3,-4,0;1,-4,0;2,-4,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,1,0;2.5,1,0;2,1.5,0;3,.5,0;3,-.5,0;3.5,0,0;2.5,-2,0;1.5,-2,0;1,.5,0;1,-.5,0;1.5,-1,0;2.5,-1,0;2.5,-3,0;1.5,-3,0;

Duplicates DB02618

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02618.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02618.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02618.sdf

Formula	C₇H₁₇NO₃S
MW	195.28
InChIKey	NNCRHRDBFDCWPA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.05
logP	1.4414
PSA	62.75
MR	48.6732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.88821
PM7_Total_Energy_ev	-2336.2905
PM7_Electronic_Energy_ev	-13282.19443
PM7_Dipole_Debye	25.5719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.306
PM7_LUMO_Energy_ev	-1.554
PM7_COSMO_Area_square_ang	224.09
PM7_COSMO_Volue_cubic_ang	239.74
PM7_Electron_Affinity_ev	1.554
PM7_Ionization_Energy_ev	8.306
PM7_Energy_Gap_ev	6.752
PM7_Global_Hardness_ev	3.376
PM7_Global_Softness_ev	0.2962085308056872
PM7_Chemical_Potential_ev	-4.93
PM7_Electronigativity_ev	4.93
PM7_Back_Donation_Energy_ev	-0.844
PM7_Electrophilicity_ev	3.5996593601895737
OPENEYE_Name	3-[ethyl(dimethyl)ammonio]propane-1-sulfonate
SMILES	CC[N+](C)(C)CCCS(=O)(=O)[O-]
Canonical_SMILES	CC[N+](CCCS(=O)(=O)O)(C)C
InChI	1/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3
InChI_3D	1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3/p+1
AuxInfo	1/0/N:1,2,3,5,4,6,7,8,9,10,11,12/E:(2,3)(9,10,11)/CRV:8+1,9-1,12.6/rA:29nCCCCCCCN+O-OOSHHHHHHHHHHHHHHHHH/rB:;;;s1;s4;s4;s2s3s5s6;;;;s7s9d10d11;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;2,1,0;3,0,0;2,-2,0;1,0,0;2,-1,0;2,-3,0;2,0,0;2,-5,0;3,-4,0;1,-4,0;2,-4,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,1,0;2.5,1,0;2,1.5,0;3,.5,0;3,-.5,0;3.5,0,0;2.5,-2,0;1.5,-2,0;1,.5,0;1,-.5,0;1.5,-1,0;2.5,-1,0;2.5,-3,0;1.5,-3,0;
Duplicates	DB02618
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02618.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02618.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02618.sdf