CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187237_t0 (101676)

Formula C₁₈H₃₁NO₄

MW 325.45

InChIKey ONJKKOVKZYVSIB-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 4.21

logP 5.9035

PSA 86.96

MR 95.9883

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.12994

PM7_Total_Energy_ev -3995.25176

PM7_Electronic_Energy_ev -31375.33144

PM7_Dipole_Debye 5.82813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.827

PM7_LUMO_Energy_ev -1.197

PM7_COSMO_Area_square_ang 372.08

PM7_COSMO_Volue_cubic_ang 459.41

PM7_Electron_Affinity_ev 1.197

PM7_Ionization_Energy_ev 9.827

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -5.512

PM7_Electronigativity_ev 5.512

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 3.5205265353418307

OPENEYE_Name (9~{E},11~{E})-12-nitrooctadeca-9,11-dienoic acid

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

Canonical_SMILES CCCCCC/C(=CC=CCCCCCCCC(=O)O)/[N](=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/h9,12,15H,2-8,10-11,13-14,16H2,1H3,(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/h9,12,15H,2-8,10-11,13-14,16H2,1H3,(H,20,21)(H,22,23)/b12-9+,17-15+

AuxInfo 1/1/N:6,10,14,16,11,15,7,18,3,17,12,1,13,8,2,9,4,5,19,21,23,20,22/E:(20,21)(22,23)/F:6,10,14,16,11,15,7,18,3,17,12,1,13,8,2,9,4,5,19,23,21,20,22/E:(22,23)/CRV:19.5/rA:54nCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s14;s13;s15s17;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,.866,0;0,-1.7321,0;3.5,7.7942,0;6,-1.7321,0;0,1.7321,0;1,-1.7321,0;3,6.9282,0;5,-1.7321,0;.5,2.5981,0;2,-1.7321,0;2.5,6.0622,0;4,-1.7321,0;1,3.4641,0;3,-1.7321,0;2,5.1962,0;1.5,4.3301,0;-.5,-2.5981,0;0,-3.4641,0;4.5,7.7942,0;-1.5,-2.5981,0;3,8.6603,0;.5,0,0;-1,-.866,0;-1,.866,0;6,-1.2321,0;6,-2.2321,0;6.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;1,-1.2321,0;1,-2.2321,0;3.433,6.6782,0;2.567,7.1782,0;5,-2.2321,0;5,-1.2321,0;.067,2.8481,0;.933,2.3481,0;2,-1.2321,0;2,-2.2321,0;2.933,5.8122,0;2.067,6.3122,0;4,-2.2321,0;4,-1.2321,0;.567,3.7141,0;1.433,3.2141,0;3,-1.2321,0;3,-2.2321,0;2.433,4.9462,0;1.567,5.4462,0;1.067,4.5801,0;1.933,4.0801,0;3.25,9.0933,0;

Duplicates ChEBI187237_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187237_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187237_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187237_t0.sdf

Formula	C₁₈H₃₁NO₄
MW	325.45
InChIKey	ONJKKOVKZYVSIB-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	4.21
logP	5.9035
PSA	86.96
MR	95.9883
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.12994
PM7_Total_Energy_ev	-3995.25176
PM7_Electronic_Energy_ev	-31375.33144
PM7_Dipole_Debye	5.82813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.827
PM7_LUMO_Energy_ev	-1.197
PM7_COSMO_Area_square_ang	372.08
PM7_COSMO_Volue_cubic_ang	459.41
PM7_Electron_Affinity_ev	1.197
PM7_Ionization_Energy_ev	9.827
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-5.512
PM7_Electronigativity_ev	5.512
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	3.5205265353418307
OPENEYE_Name	(9~{E},11~{E})-12-nitrooctadeca-9,11-dienoic acid
SMILES	C(=CCCCCCCCC(=O)O)C=C(CCCCCC)[N+](=O)[O-]
Canonical_SMILES	CCCCCC/C(=CC=CCCCCCCCC(=O)O)/[N](=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/h9,12,15H,2-8,10-11,13-14,16H2,1H3,(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/h9,12,15H,2-8,10-11,13-14,16H2,1H3,(H,20,21)(H,22,23)/b12-9+,17-15+
AuxInfo	1/1/N:6,10,14,16,11,15,7,18,3,17,12,1,13,8,2,9,4,5,19,21,23,20,22/E:(20,21)(22,23)/F:6,10,14,16,11,15,7,18,3,17,12,1,13,8,2,9,4,5,19,23,21,20,22/E:(22,23)/CRV:19.5/rA:54nCCCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12s14;s13;s15s17;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,.866,0;0,-1.7321,0;3.5,7.7942,0;6,-1.7321,0;0,1.7321,0;1,-1.7321,0;3,6.9282,0;5,-1.7321,0;.5,2.5981,0;2,-1.7321,0;2.5,6.0622,0;4,-1.7321,0;1,3.4641,0;3,-1.7321,0;2,5.1962,0;1.5,4.3301,0;-.5,-2.5981,0;0,-3.4641,0;4.5,7.7942,0;-1.5,-2.5981,0;3,8.6603,0;.5,0,0;-1,-.866,0;-1,.866,0;6,-1.2321,0;6,-2.2321,0;6.5,-1.7321,0;-.433,1.9821,0;.433,1.4821,0;1,-1.2321,0;1,-2.2321,0;3.433,6.6782,0;2.567,7.1782,0;5,-2.2321,0;5,-1.2321,0;.067,2.8481,0;.933,2.3481,0;2,-1.2321,0;2,-2.2321,0;2.933,5.8122,0;2.067,6.3122,0;4,-2.2321,0;4,-1.2321,0;.567,3.7141,0;1.433,3.2141,0;3,-1.2321,0;3,-2.2321,0;2.433,4.9462,0;1.567,5.4462,0;1.067,4.5801,0;1.933,4.0801,0;3.25,9.0933,0;
Duplicates	ChEBI187237_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187237_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187237_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187237_t0.sdf