CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02990 (3276)

Formula C₂₀H₃₉NO₂S

MW 357.59

InChIKey GDVZALUOXPTSHD-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 19

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.9

logP 6.2545

PSA 71.47

MR 109.047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.83408

PM7_Total_Energy_ev -3939.30545

PM7_Electronic_Energy_ev -28882.26084

PM7_Dipole_Debye 4.85704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 476.56

PM7_COSMO_Volue_cubic_ang 500.75

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev -5.0595

PM7_Electronigativity_ev 5.0595

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 2.972081765935214

OPENEYE_Name ~{S}-(2-acetamidoethyl) hexadecanethioate

SMILES C(=O)(C)NCCSC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C

InChI 1/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)

AuxInfo 1/1/N:4,3,6,8,10,12,14,16,18,17,15,13,11,9,7,5,19,20,1,2,21,22,23,24/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;s19;s1s19;d1;d2;s2s20;s3;s3;s3;s4;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;s18;s18;s19;s19;s20;s20;s21;/rC:;-4,1.7321,0;-.5,-.866,0;-19,1.732,0;-5,1.7321,0;-18,1.732,0;-6,1.7321,0;-17,1.732,0;-7,1.7321,0;-16,1.732,0;-8,1.7321,0;-15,1.732,0;-9,1.7321,0;-14,1.732,0;-10,1.7321,0;-13,1.732,0;-11,1.7321,0;-12,1.732,0;-1.5,.866,0;-2.5,.866,0;-.5,.866,0;1,0,0;-3.5,2.5981,0;-3.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-19,2.232,0;-19,1.232,0;-19.5,1.732,0;-5,2.2321,0;-5,1.2321,0;-18,1.232,0;-18,2.232,0;-6,2.2321,0;-6,1.2321,0;-17,1.232,0;-17,2.232,0;-7,2.2321,0;-7,1.2321,0;-16,1.232,0;-16,2.232,0;-8,2.2321,0;-8,1.2321,0;-15,1.232,0;-15,2.232,0;-9,2.2321,0;-9,1.2321,0;-14,1.232,0;-14,2.232,0;-10,2.2321,0;-10,1.2321,0;-13,1.232,0;-13,2.232,0;-11,2.2321,0;-11,1.2321,0;-12,1.232,0;-12,2.232,0;-1.5,.366,0;-1.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-.25,1.299,0;

Duplicates DB02990

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02990.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02990.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02990.sdf

Formula	C₂₀H₃₉NO₂S
MW	357.59
InChIKey	GDVZALUOXPTSHD-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	19
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.9
logP	6.2545
PSA	71.47
MR	109.047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.83408
PM7_Total_Energy_ev	-3939.30545
PM7_Electronic_Energy_ev	-28882.26084
PM7_Dipole_Debye	4.85704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	476.56
PM7_COSMO_Volue_cubic_ang	500.75
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	-5.0595
PM7_Electronigativity_ev	5.0595
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	2.972081765935214
OPENEYE_Name	~{S}-(2-acetamidoethyl) hexadecanethioate
SMILES	C(=O)(C)NCCSC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)SCCNC(=O)C
InChI	1/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-17-21-19(2)22/h3-18H2,1-2H3,(H,21,22)
AuxInfo	1/1/N:4,3,6,8,10,12,14,16,18,17,15,13,11,9,7,5,19,20,1,2,21,22,23,24/F:m/rA:63nCCCCCCCCCCCCCCCCCCCCNOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;;s19;s1s19;d1;d2;s2s20;s3;s3;s3;s4;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;s18;s18;s19;s19;s20;s20;s21;/rC:;-4,1.7321,0;-.5,-.866,0;-19,1.732,0;-5,1.7321,0;-18,1.732,0;-6,1.7321,0;-17,1.732,0;-7,1.7321,0;-16,1.732,0;-8,1.7321,0;-15,1.732,0;-9,1.7321,0;-14,1.732,0;-10,1.7321,0;-13,1.732,0;-11,1.7321,0;-12,1.732,0;-1.5,.866,0;-2.5,.866,0;-.5,.866,0;1,0,0;-3.5,2.5981,0;-3.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-19,2.232,0;-19,1.232,0;-19.5,1.732,0;-5,2.2321,0;-5,1.2321,0;-18,1.232,0;-18,2.232,0;-6,2.2321,0;-6,1.2321,0;-17,1.232,0;-17,2.232,0;-7,2.2321,0;-7,1.2321,0;-16,1.232,0;-16,2.232,0;-8,2.2321,0;-8,1.2321,0;-15,1.232,0;-15,2.232,0;-9,2.2321,0;-9,1.2321,0;-14,1.232,0;-14,2.232,0;-10,2.2321,0;-10,1.2321,0;-13,1.232,0;-13,2.232,0;-11,2.2321,0;-11,1.2321,0;-12,1.232,0;-12,2.232,0;-1.5,.366,0;-1.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-.25,1.299,0;
Duplicates	DB02990
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02990.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02990.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/DB02990.sdf