CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15026_t0 (12183)

Formula C₁₈H₃₃NO₄

MW 327.46

InChIKey WRADPCFZZWXOTI-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 56

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.45

logP 6.1275

PSA 86.96

MR 96.4623

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.77616

PM7_Total_Energy_ev -4022.85722

PM7_Electronic_Energy_ev -32185.32046

PM7_Dipole_Debye 4.23191

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.605

PM7_LUMO_Energy_ev -0.811

PM7_COSMO_Area_square_ang 378.3

PM7_COSMO_Volue_cubic_ang 464.61

PM7_Electron_Affinity_ev 0.811

PM7_Ionization_Energy_ev 10.605

PM7_Energy_Gap_ev 9.794

PM7_Global_Hardness_ev 4.897

PM7_Global_Softness_ev 0.20420665713702266

PM7_Chemical_Potential_ev -5.708

PM7_Electronigativity_ev 5.708

PM7_Back_Donation_Energy_ev -1.22425

PM7_Electrophilicity_ev 3.32665550336941

OPENEYE_Name (~{E})-10-nitrooctadec-9-enoic acid

SMILES C(=C(CCCCCCCC)[N+](=O)[O-])CCCCCCCC(=O)O

Canonical_SMILES CCCCCCCC/C(=CCCCCCCCC(=O)O)/[N](=O)O

InChI 1/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H34NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)(H,22,23)/b17-15+

AuxInfo 1/1/N:4,8,12,16,18,13,17,14,9,15,10,5,11,6,1,7,2,3,19,21,23,20,22/E:(20,21)(22,23)/F:4,8,12,16,18,13,17,14,9,15,10,5,11,6,1,7,2,3,19,23,21,20,22/E:(22,23)/CRV:19.5/rA:56nCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s2;s19;d3;d19;s3;s1;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;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;0,-1.7321,0;-.5,-2.5981,0;-3.5,7.7942,0;1,-1.7321,0;-5,6.9282,0;.5,0,0;-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;-5.25,7.3612,0;

Duplicates DB15026_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15026_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15026_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15026_t0.sdf

Formula	C₁₈H₃₃NO₄
MW	327.46
InChIKey	WRADPCFZZWXOTI-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	56
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.45
logP	6.1275
PSA	86.96
MR	96.4623
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.77616
PM7_Total_Energy_ev	-4022.85722
PM7_Electronic_Energy_ev	-32185.32046
PM7_Dipole_Debye	4.23191
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.605
PM7_LUMO_Energy_ev	-0.811
PM7_COSMO_Area_square_ang	378.3
PM7_COSMO_Volue_cubic_ang	464.61
PM7_Electron_Affinity_ev	0.811
PM7_Ionization_Energy_ev	10.605
PM7_Energy_Gap_ev	9.794
PM7_Global_Hardness_ev	4.897
PM7_Global_Softness_ev	0.20420665713702266
PM7_Chemical_Potential_ev	-5.708
PM7_Electronigativity_ev	5.708
PM7_Back_Donation_Energy_ev	-1.22425
PM7_Electrophilicity_ev	3.32665550336941
OPENEYE_Name	(~{E})-10-nitrooctadec-9-enoic acid
SMILES	C(=C(CCCCCCCC)[N+](=O)[O-])CCCCCCCC(=O)O
Canonical_SMILES	CCCCCCCC/C(=CCCCCCCCC(=O)O)/[N](=O)O
InChI	1/C18H33NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H34NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h15H,2-14,16H2,1H3,(H,20,21)(H,22,23)/b17-15+
AuxInfo	1/1/N:4,8,12,16,18,13,17,14,9,15,10,5,11,6,1,7,2,3,19,21,23,20,22/E:(20,21)(22,23)/F:4,8,12,16,18,13,17,14,9,15,10,5,11,6,1,7,2,3,19,23,21,20,22/E:(22,23)/CRV:19.5/rA:56nCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s2;s19;d3;d19;s3;s1;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;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;0,-1.7321,0;-.5,-2.5981,0;-3.5,7.7942,0;1,-1.7321,0;-5,6.9282,0;.5,0,0;-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;-5.25,7.3612,0;
Duplicates	DB15026_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15026_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15026_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15026_t0.sdf