CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34150_t0 (10708)

Formula C₁₈H₃₁NO₄

MW 325.45

InChIKey ZYFTUIURWQWFKQ-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 10

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 -136.54713

PM7_Total_Energy_ev -3995.06041

PM7_Electronic_Energy_ev -32201.62275

PM7_Dipole_Debye 6.02627

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.081

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 362.43

PM7_COSMO_Volue_cubic_ang 455.34

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 10.081

PM7_Energy_Gap_ev 9.417

PM7_Global_Hardness_ev 4.7085

PM7_Global_Softness_ev 0.2123818625889349

PM7_Chemical_Potential_ev -5.3725

PM7_Electronigativity_ev 5.3725

PM7_Back_Donation_Energy_ev -1.177125

PM7_Electrophilicity_ev 3.0650691568440056

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

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

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

InChI 1/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H32NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)(H,22,23)/b12-9-,17-14+

AuxInfo 1/1/N:6,11,15,13,12,16,8,18,2,17,9,1,14,3,7,10,4,5,19,21,23,20,22/E:(20,21)(22,23)/F:6,11,15,13,12,16,8,18,2,17,9,1,14,3,7,10,4,5,19,23,21,20,22/E:(22,23)/CRV:19.5/rA:54nCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1s4;s2;s3;s5;s6;s8;s9;s10;s11s13;s12;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;3.5,-7.7942,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;3,-6.9282,0;3.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;2.5,-6.0622,0;2.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;-2,1.7321,0;-2.5,.866,0;3,-8.6603,0;-2.5,2.5981,0;4.5,-7.7942,0;.5,0,0;-1,-.866,0;-.75,3.0311,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;3.5,3.0981,0;3.5,2.0981,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;2.067,-6.3122,0;2.933,-5.8122,0;2.5,3.0981,0;2.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;4.75,-8.2272,0;

Duplicates ChEBI34150_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34150_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34150_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34150_t0.sdf

Formula	C₁₈H₃₁NO₄
MW	325.45
InChIKey	ZYFTUIURWQWFKQ-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	10
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	-136.54713
PM7_Total_Energy_ev	-3995.06041
PM7_Electronic_Energy_ev	-32201.62275
PM7_Dipole_Debye	6.02627
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.081
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	362.43
PM7_COSMO_Volue_cubic_ang	455.34
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	10.081
PM7_Energy_Gap_ev	9.417
PM7_Global_Hardness_ev	4.7085
PM7_Global_Softness_ev	0.2123818625889349
PM7_Chemical_Potential_ev	-5.3725
PM7_Electronigativity_ev	5.3725
PM7_Back_Donation_Energy_ev	-1.177125
PM7_Electrophilicity_ev	3.0650691568440056
OPENEYE_Name	(9~{Z},12~{E})-12-nitrooctadeca-9,12-dienoic acid
SMILES	C(=CCCCCCCCC(=O)O)CC(=CCCCCC)[N+](=O)[O-]
Canonical_SMILES	CCCCC/C=C(/[N](=O)O)C/C=CCCCCCCCC(=O)O
InChI	1/C18H31NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H32NO4/c1-2-3-4-11-14-17(19(22)23)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,14H,2-8,10-11,13,15-16H2,1H3,(H,20,21)(H,22,23)/b12-9-,17-14+
AuxInfo	1/1/N:6,11,15,13,12,16,8,18,2,17,9,1,14,3,7,10,4,5,19,21,23,20,22/E:(20,21)(22,23)/F:6,11,15,13,12,16,8,18,2,17,9,1,14,3,7,10,4,5,19,23,21,20,22/E:(22,23)/CRV:19.5/rA:54nCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;s1s4;s2;s3;s5;s6;s8;s9;s10;s11s13;s12;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;3.5,-7.7942,0;4.5,2.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;3,-6.9282,0;3.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;2.5,-6.0622,0;2.5,2.5981,0;1,-3.4641,0;2,-5.1962,0;1.5,-4.3301,0;-2,1.7321,0;-2.5,.866,0;3,-8.6603,0;-2.5,2.5981,0;4.5,-7.7942,0;.5,0,0;-1,-.866,0;-.75,3.0311,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;3.5,3.0981,0;3.5,2.0981,0;.933,-2.3481,0;.067,-2.8481,0;1.5,2.0981,0;1.5,3.0981,0;2.067,-6.3122,0;2.933,-5.8122,0;2.5,3.0981,0;2.5,2.0981,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;1.933,-4.0801,0;1.067,-4.5801,0;4.75,-8.2272,0;
Duplicates	ChEBI34150_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34150_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34150_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34150_t0.sdf