CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186801_t0 (101285)

Formula C₁₄H₂₃NO₄

MW 269.34

InChIKey WBHKJNXCKZWPFQ-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 9

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 2.23

logP 4.3431

PSA 86.96

MR 76.7603

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.96577

PM7_Total_Energy_ev -3395.42411

PM7_Electronic_Energy_ev -23624.77113

PM7_Dipole_Debye 4.82862

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.818

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 307.78

PM7_COSMO_Volue_cubic_ang 360.69

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 9.818

PM7_Energy_Gap_ev 8.613

PM7_Global_Hardness_ev 4.3065

PM7_Global_Softness_ev 0.2322071287588529

PM7_Chemical_Potential_ev -5.5115

PM7_Electronigativity_ev 5.5115

PM7_Back_Donation_Energy_ev -1.076625

PM7_Electrophilicity_ev 3.5268352780680368

OPENEYE_Name (5~{E},7~{E})-5-nitrotetradeca-5,7-dienoic acid

SMILES C(=CCCCCCC)C=C(CCCC(=O)O)[N+](=O)[O-]

Canonical_SMILES CCCCCC/C=C/C=C(/[N](=O)O)CCCC(=O)O

InChI 1/C14H23NO4/c1-2-3-4-5-6-7-8-10-13(15(18)19)11-9-12-14(16)17/h7-8,10H,2-6,9,11-12H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H24NO4/c1-2-3-4-5-6-7-8-10-13(15(18)19)11-9-12-14(16)17/h7-8,10H,2-6,9,11-12H2,1H3,(H,16,17)(H,18,19)/b8-7+,13-10+

AuxInfo 1/1/N:6,10,13,14,11,7,3,1,12,2,8,9,4,5,15,17,19,16,18/E:(16,17)(18,19)/F:6,10,13,14,11,7,3,1,12,2,8,9,4,5,15,19,17,16,18/E:(18,19)/CRV:15.5/rA:42nCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5;s6;s7;s8s9;s10;s11s13;s4;s15;d5;d15;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;4,-1.7321,0;2.5,6.0622,0;0,1.7321,0;1,-1.7321,0;3,-1.7321,0;2,5.1962,0;.5,2.5981,0;2,-1.7321,0;1.5,4.3301,0;1,3.4641,0;-.5,-2.5981,0;0,-3.4641,0;4.5,-2.5981,0;-1.5,-2.5981,0;4.5,-.866,0;.5,0,0;-1,-.866,0;-1,.866,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;-.433,1.9821,0;.433,1.4821,0;1,-1.2321,0;1,-2.2321,0;3,-2.2321,0;3,-1.2321,0;2.433,4.9462,0;1.567,5.4462,0;.067,2.8481,0;.933,2.3481,0;2,-1.2321,0;2,-2.2321,0;1.933,4.0801,0;1.067,4.5801,0;.567,3.7141,0;1.433,3.2141,0;5,-.866,0;

Duplicates ChEBI186801_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186801_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186801_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186801_t0.sdf

Formula	C₁₄H₂₃NO₄
MW	269.34
InChIKey	WBHKJNXCKZWPFQ-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	9
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	2.23
logP	4.3431
PSA	86.96
MR	76.7603
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.96577
PM7_Total_Energy_ev	-3395.42411
PM7_Electronic_Energy_ev	-23624.77113
PM7_Dipole_Debye	4.82862
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.818
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	307.78
PM7_COSMO_Volue_cubic_ang	360.69
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	9.818
PM7_Energy_Gap_ev	8.613
PM7_Global_Hardness_ev	4.3065
PM7_Global_Softness_ev	0.2322071287588529
PM7_Chemical_Potential_ev	-5.5115
PM7_Electronigativity_ev	5.5115
PM7_Back_Donation_Energy_ev	-1.076625
PM7_Electrophilicity_ev	3.5268352780680368
OPENEYE_Name	(5~{E},7~{E})-5-nitrotetradeca-5,7-dienoic acid
SMILES	C(=CCCCCCC)C=C(CCCC(=O)O)[N+](=O)[O-]
Canonical_SMILES	CCCCCC/C=C/C=C(/[N](=O)O)CCCC(=O)O
InChI	1/C14H23NO4/c1-2-3-4-5-6-7-8-10-13(15(18)19)11-9-12-14(16)17/h7-8,10H,2-6,9,11-12H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H24NO4/c1-2-3-4-5-6-7-8-10-13(15(18)19)11-9-12-14(16)17/h7-8,10H,2-6,9,11-12H2,1H3,(H,16,17)(H,18,19)/b8-7+,13-10+
AuxInfo	1/1/N:6,10,13,14,11,7,3,1,12,2,8,9,4,5,15,17,19,16,18/E:(16,17)(18,19)/F:6,10,13,14,11,7,3,1,12,2,8,9,4,5,15,19,17,16,18/E:(18,19)/CRV:15.5/rA:42nCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5;s6;s7;s8s9;s10;s11s13;s4;s15;d5;d15;s5;s1;s2;s3;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s19;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;4,-1.7321,0;2.5,6.0622,0;0,1.7321,0;1,-1.7321,0;3,-1.7321,0;2,5.1962,0;.5,2.5981,0;2,-1.7321,0;1.5,4.3301,0;1,3.4641,0;-.5,-2.5981,0;0,-3.4641,0;4.5,-2.5981,0;-1.5,-2.5981,0;4.5,-.866,0;.5,0,0;-1,-.866,0;-1,.866,0;2.067,6.3122,0;2.933,5.8122,0;2.75,6.4952,0;-.433,1.9821,0;.433,1.4821,0;1,-1.2321,0;1,-2.2321,0;3,-2.2321,0;3,-1.2321,0;2.433,4.9462,0;1.567,5.4462,0;.067,2.8481,0;.933,2.3481,0;2,-1.2321,0;2,-2.2321,0;1.933,4.0801,0;1.067,4.5801,0;.567,3.7141,0;1.433,3.2141,0;5,-.866,0;
Duplicates	ChEBI186801_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186801_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186801_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186801_t0.sdf