CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16495 (13036)

Formula C₂₀H₃₉NO₂

MW 325.53

InChIKey BOWVQLFMWHZBEF-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 19

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.39

logP 5.5233

PSA 49.33

MR 101.943

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.89298

PM7_Total_Energy_ev -3761.68899

PM7_Electronic_Energy_ev -32529.03854

PM7_Dipole_Debye 2.42793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev 1.229

PM7_COSMO_Area_square_ang 398.71

PM7_COSMO_Volue_cubic_ang 496.82

PM7_Electron_Affinity_ev -1.229

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 10.798

PM7_Global_Hardness_ev 5.399

PM7_Global_Softness_ev 0.18521948508983144

PM7_Chemical_Potential_ev -4.17

PM7_Electronigativity_ev 4.17

PM7_Back_Donation_Energy_ev -1.34975

PM7_Electrophilicity_ev 1.610381552139285

OPENEYE_Name (~{Z})-~{N}-(2-hydroxyethyl)octadec-9-enamide

SMILES C(=CCCCCCCCC)CCCCCCCC(=O)NCCO

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)NCCO

InChI 1/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-

AuxInfo 1/1/N:4,8,12,16,18,14,10,6,2,1,5,9,13,17,15,11,7,19,20,3,21,23,22/F:m/rA:62nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s19;s3s19;d3;s20;s1;s2;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;s23;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5.5,7.7942,0;-6,8.6603,0;-5,6.9282,0;-3.5,7.7942,0;-6.5,9.5263,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.433,8.4103,0;-5.567,8.9103,0;-5.25,6.4952,0;-7,9.5263,0;

Duplicates DB16495

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16495.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16495.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16495.sdf

Formula	C₂₀H₃₉NO₂
MW	325.53
InChIKey	BOWVQLFMWHZBEF-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	19
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.39
logP	5.5233
PSA	49.33
MR	101.943
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.89298
PM7_Total_Energy_ev	-3761.68899
PM7_Electronic_Energy_ev	-32529.03854
PM7_Dipole_Debye	2.42793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	1.229
PM7_COSMO_Area_square_ang	398.71
PM7_COSMO_Volue_cubic_ang	496.82
PM7_Electron_Affinity_ev	-1.229
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	10.798
PM7_Global_Hardness_ev	5.399
PM7_Global_Softness_ev	0.18521948508983144
PM7_Chemical_Potential_ev	-4.17
PM7_Electronigativity_ev	4.17
PM7_Back_Donation_Energy_ev	-1.34975
PM7_Electrophilicity_ev	1.610381552139285
OPENEYE_Name	(~{Z})-~{N}-(2-hydroxyethyl)octadec-9-enamide
SMILES	C(=CCCCCCCCC)CCCCCCCC(=O)NCCO
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)NCCO
InChI	1/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-
AuxInfo	1/1/N:4,8,12,16,18,14,10,6,2,1,5,9,13,17,15,11,7,19,20,3,21,23,22/F:m/rA:62nCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;;s19;s3s19;d3;s20;s1;s2;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;s23;/rC:;-.5,-.866,0;-4,6.9282,0;-8.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-3.5,6.0622,0;-7.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-3,5.1962,0;-6.5,-.866,0;-1.5,2.5981,0;-3.5,-.866,0;-2.5,4.3301,0;-5.5,-.866,0;-2,3.4641,0;-4.5,-.866,0;-5.5,7.7942,0;-6,8.6603,0;-5,6.9282,0;-3.5,7.7942,0;-6.5,9.5263,0;.5,0,0;-.25,-1.299,0;-8.5,-1.366,0;-8.5,-.366,0;-9,-.866,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-3.067,6.3122,0;-3.933,5.8122,0;-7.5,-.366,0;-7.5,-1.366,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-1.366,0;-2.5,-.366,0;-2.567,5.4462,0;-3.433,4.9462,0;-6.5,-.366,0;-6.5,-1.366,0;-1.933,2.3481,0;-1.067,2.8481,0;-3.5,-1.366,0;-3.5,-.366,0;-2.067,4.5801,0;-2.933,4.0801,0;-5.5,-.366,0;-5.5,-1.366,0;-2.433,3.2141,0;-1.567,3.7141,0;-4.5,-1.366,0;-4.5,-.366,0;-5.067,8.0442,0;-5.933,7.5442,0;-6.433,8.4103,0;-5.567,8.9103,0;-5.25,6.4952,0;-7,9.5263,0;
Duplicates	DB16495
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16495.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16495.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/DB16495.sdf