CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02643 (2923)

Formula C₁₇H₃₈NO₃S

MW 336.55

InChIKey IZWSFJTYBVKZNK-VEVTYWHFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 16

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 5.3424

PSA 62.75

MR 96.7432

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.7609

PM7_Total_Energy_ev -3845.07478

PM7_Electronic_Energy_ev -32333.01531

PM7_Dipole_Debye 18.66869

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.701

PM7_LUMO_Energy_ev -4.125

PM7_COSMO_Area_square_ang 391.89

PM7_COSMO_Volue_cubic_ang 479.31

PM7_Electron_Affinity_ev 4.125

PM7_Ionization_Energy_ev 12.701

PM7_Energy_Gap_ev 8.576

PM7_Global_Hardness_ev 4.288

PM7_Global_Softness_ev 0.2332089552238806

PM7_Chemical_Potential_ev -8.413

PM7_Electronigativity_ev 8.413

PM7_Back_Donation_Energy_ev -1.072

PM7_Electrophilicity_ev 8.253098064365672

OPENEYE_Name dodecyl-dimethyl-(3-sulfopropyl)ammonium

SMILES CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O

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

InChI 1/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1/fC17H38NO3S/h19H/q+1

InChI_3D 1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(2,3)(19,20,21)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,21,19,20,22/E:(2,3)(20,21)/CRV:18+1,21-1,22.6/rA:60nCCCCCCCCCCCCCCCCCN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s13;s14;s14;s2s3s15s16;;;;s17d19d20s21;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:;-9,4,0;-10,3,0;0,1,0;0,2,0;0,3,0;-1,3,0;-2,3,0;-3,3,0;-4,3,0;-5,3,0;-6,3,0;-7,3,0;-9,1,0;-8,3,0;-9,2,0;-9,0,0;-9,3,0;-10,-1,0;-8,-1,0;-9,-2,0;-9,-1,0;.5,0,0;0,-.5,0;-.5,0,0;-8.5,4,0;-9.5,4,0;-9,4.5,0;-10,3.5,0;-10,2.5,0;-10.5,3,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;0,3.5,0;.5,3,0;-1,2.5,0;-1,3.5,0;-2,2.5,0;-2,3.5,0;-3,2.5,0;-3,3.5,0;-4,3.5,0;-4,2.5,0;-5,3.5,0;-5,2.5,0;-6,3.5,0;-6,2.5,0;-7,3.5,0;-7,2.5,0;-9.5,1,0;-8.5,1,0;-8,3.5,0;-8,2.5,0;-8.5,2,0;-9.5,2,0;-9.5,0,0;-8.5,0,0;-9.433,-2.25,0;

Duplicates DB02643

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02643.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02643.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02643.sdf

Formula	C₁₇H₃₈NO₃S
MW	336.55
InChIKey	IZWSFJTYBVKZNK-VEVTYWHFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	16
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	5.3424
PSA	62.75
MR	96.7432
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.7609
PM7_Total_Energy_ev	-3845.07478
PM7_Electronic_Energy_ev	-32333.01531
PM7_Dipole_Debye	18.66869
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.701
PM7_LUMO_Energy_ev	-4.125
PM7_COSMO_Area_square_ang	391.89
PM7_COSMO_Volue_cubic_ang	479.31
PM7_Electron_Affinity_ev	4.125
PM7_Ionization_Energy_ev	12.701
PM7_Energy_Gap_ev	8.576
PM7_Global_Hardness_ev	4.288
PM7_Global_Softness_ev	0.2332089552238806
PM7_Chemical_Potential_ev	-8.413
PM7_Electronigativity_ev	8.413
PM7_Back_Donation_Energy_ev	-1.072
PM7_Electrophilicity_ev	8.253098064365672
OPENEYE_Name	dodecyl-dimethyl-(3-sulfopropyl)ammonium
SMILES	CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O
Canonical_SMILES	CCCCCCCCCCCC[N+](CCCS(=O)(=O)O)(C)C
InChI	1/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1/fC17H38NO3S/h19H/q+1
InChI_3D	1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22/E:(2,3)(19,20,21)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,21,19,20,22/E:(2,3)(20,21)/CRV:18+1,21-1,22.6/rA:60nCCCCCCCCCCCCCCCCCN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;;s13;s14;s14;s2s3s15s16;;;;s17d19d20s21;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:;-9,4,0;-10,3,0;0,1,0;0,2,0;0,3,0;-1,3,0;-2,3,0;-3,3,0;-4,3,0;-5,3,0;-6,3,0;-7,3,0;-9,1,0;-8,3,0;-9,2,0;-9,0,0;-9,3,0;-10,-1,0;-8,-1,0;-9,-2,0;-9,-1,0;.5,0,0;0,-.5,0;-.5,0,0;-8.5,4,0;-9.5,4,0;-9,4.5,0;-10,3.5,0;-10,2.5,0;-10.5,3,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;0,3.5,0;.5,3,0;-1,2.5,0;-1,3.5,0;-2,2.5,0;-2,3.5,0;-3,2.5,0;-3,3.5,0;-4,3.5,0;-4,2.5,0;-5,3.5,0;-5,2.5,0;-6,3.5,0;-6,2.5,0;-7,3.5,0;-7,2.5,0;-9.5,1,0;-8.5,1,0;-8,3.5,0;-8,2.5,0;-8.5,2,0;-9.5,2,0;-9.5,0,0;-8.5,0,0;-9.433,-2.25,0;
Duplicates	DB02643
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02643.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02643.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02643.sdf