CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34125_t0 (10691)

Formula C₁₈H₃₁NO₄

MW 325.45

InChIKey LELVHAQTWXTCLY-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 54

Rotat_Bonds 15

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 3.8

logP 5.9035

PSA 86.96

MR 95.9883

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.18612

PM7_Total_Energy_ev -3995.12939

PM7_Electronic_Energy_ev -30735.72446

PM7_Dipole_Debye 6.07337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.091

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 374.03

PM7_COSMO_Volue_cubic_ang 454.82

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 10.091

PM7_Energy_Gap_ev 9.229

PM7_Global_Hardness_ev 4.6145

PM7_Global_Softness_ev 0.21670820240546104

PM7_Chemical_Potential_ev -5.4765

PM7_Electronigativity_ev 5.4765

PM7_Back_Donation_Energy_ev -1.153625

PM7_Electrophilicity_ev 3.2497618647740816

OPENEYE_Name (9~{E},12~{Z})-10-nitrooctadeca-9,12-dienoic acid

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

Canonical_SMILES CCCCC/C=CC/C(=CCCCCCCCC(=O)O)/[N](=O)O

InChI 1/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H32NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)(H,22,23)/b11-8-,17-15+

AuxInfo 1/1/N:6,11,15,12,8,16,18,2,13,17,1,9,14,7,3,10,4,5,19,21,23,20,22/E:(20,21)(22,23)/F:6,11,15,12,8,16,18,2,13,17,1,9,14,7,3,10,4,5,19,23,21,20,22/E:(22,23)/CRV:19.5/rA:54nCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1s4;s2;s3;s5;s6;s8;s9;s10;s11s12;s13;s14;s16s17;s4;s19;d5;d19;s5;s1;s2;s3;s6;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;-.5,2.5981,0;-1,1.7321,0;-4.5,9.5263,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;1,-3.4641,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-2,1.7321,0;-2.5,.866,0;-4,10.3923,0;-2.5,2.5981,0;-5.5,9.5263,0;.5,0,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-5.75,9.9593,0;

Duplicates ChEBI34125_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34125_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34125_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34125_t0.sdf

Formula	C₁₈H₃₁NO₄
MW	325.45
InChIKey	LELVHAQTWXTCLY-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	54
Rotat_Bonds	15
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	3.8
logP	5.9035
PSA	86.96
MR	95.9883
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.18612
PM7_Total_Energy_ev	-3995.12939
PM7_Electronic_Energy_ev	-30735.72446
PM7_Dipole_Debye	6.07337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.091
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	374.03
PM7_COSMO_Volue_cubic_ang	454.82
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	10.091
PM7_Energy_Gap_ev	9.229
PM7_Global_Hardness_ev	4.6145
PM7_Global_Softness_ev	0.21670820240546104
PM7_Chemical_Potential_ev	-5.4765
PM7_Electronigativity_ev	5.4765
PM7_Back_Donation_Energy_ev	-1.153625
PM7_Electrophilicity_ev	3.2497618647740816
OPENEYE_Name	(9~{E},12~{Z})-10-nitrooctadeca-9,12-dienoic acid
SMILES	C(=CCCCCC)CC(=CCCCCCCCC(=O)O)[N+](=O)[O-]
Canonical_SMILES	CCCCC/C=CC/C(=CCCCCCCCC(=O)O)/[N](=O)O
InChI	1/C18H31NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H32NO4/c1-2-3-4-5-8-11-14-17(19(22)23)15-12-9-6-7-10-13-16-18(20)21/h8,11,15H,2-7,9-10,12-14,16H2,1H3,(H,20,21)(H,22,23)/b11-8-,17-15+
AuxInfo	1/1/N:6,11,15,12,8,16,18,2,13,17,1,9,14,7,3,10,4,5,19,21,23,20,22/E:(20,21)(22,23)/F:6,11,15,12,8,16,18,2,13,17,1,9,14,7,3,10,4,5,19,23,21,20,22/E:(22,23)/CRV:19.5/rA:54nCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1s4;s2;s3;s5;s6;s8;s9;s10;s11s12;s13;s14;s16s17;s4;s19;d5;d19;s5;s1;s2;s3;s6;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;-.5,2.5981,0;-1,1.7321,0;-4.5,9.5263,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-4,8.6603,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;-3.5,7.7942,0;1,-3.4641,0;-2,5.1962,0;-3,6.9282,0;-2.5,6.0622,0;-2,1.7321,0;-2.5,.866,0;-4,10.3923,0;-2.5,2.5981,0;-5.5,9.5263,0;.5,0,0;-1,-.866,0;0,2.5981,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-3.567,8.9103,0;-4.433,8.4103,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;-3.067,8.0442,0;-3.933,7.5442,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,7.1782,0;-3.433,6.6782,0;-2.933,5.8122,0;-2.067,6.3122,0;-5.75,9.9593,0;
Duplicates	ChEBI34125_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34125_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34125_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34125_t0.sdf