CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186691_t0 (101190)

Formula C₁₆H₂₇NO₄

MW 297.39

InChIKey PXADSXFEFVVZKW-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 13

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 3.22

logP 5.1233

PSA 86.96

MR 86.3743

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.33895

PM7_Total_Energy_ev -3695.29089

PM7_Electronic_Energy_ev -27414.26237

PM7_Dipole_Debye 5.38841

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.808

PM7_LUMO_Energy_ev -1.171

PM7_COSMO_Area_square_ang 342.37

PM7_COSMO_Volue_cubic_ang 413.94

PM7_Electron_Affinity_ev 1.171

PM7_Ionization_Energy_ev 9.808

PM7_Energy_Gap_ev 8.637

PM7_Global_Hardness_ev 4.3185

PM7_Global_Softness_ev 0.2315618849137432

PM7_Chemical_Potential_ev -5.4895

PM7_Electronigativity_ev 5.4895

PM7_Back_Donation_Energy_ev -1.079625

PM7_Electrophilicity_ev 3.489013575315503

OPENEYE_Name (7~{E},9~{E})-10-nitrohexadeca-7,9-dienoic acid

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

Canonical_SMILES CCCCCC/C(=CC=CCCCCCC(=O)O)/[N](=O)O

InChI 1/C16H27NO4/c1-2-3-4-9-12-15(17(20)21)13-10-7-5-6-8-11-14-16(18)19/h7,10,13H,2-6,8-9,11-12,14H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C16H28NO4/c1-2-3-4-9-12-15(17(20)21)13-10-7-5-6-8-11-14-16(18)19/h7,10,13H,2-6,8-9,11-12,14H2,1H3,(H,18,19)(H,20,21)/b10-7+,15-13+

AuxInfo 1/1/N:6,10,14,16,7,11,3,15,12,1,13,8,2,9,4,5,17,19,21,18,20/E:(18,19)(20,21)/F:6,10,14,16,7,11,3,15,12,1,13,8,2,9,4,5,17,21,19,18,20/E:(20,21)/CRV:17.5/rA:48nCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s4;s17;d5;d17;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;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;2.5,6.0622,0;6,-1.7321,0;0,1.7321,0;1,-1.7321,0;2,5.1962,0;5,-1.7321,0;.5,2.5981,0;2,-1.7321,0;1.5,4.3301,0;4,-1.7321,0;1,3.4641,0;3,-1.7321,0;-.5,-2.5981,0;0,-3.4641,0;3.5,6.0622,0;-1.5,-2.5981,0;2,6.9282,0;.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;2.433,4.9462,0;1.567,5.4462,0;5,-2.2321,0;5,-1.2321,0;.067,2.8481,0;.933,2.3481,0;2,-1.2321,0;2,-2.2321,0;1.933,4.0801,0;1.067,4.5801,0;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;2.25,7.3612,0;

Duplicates ChEBI186691_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186691_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186691_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186691_t0.sdf

Formula	C₁₆H₂₇NO₄
MW	297.39
InChIKey	PXADSXFEFVVZKW-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	13
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	3.22
logP	5.1233
PSA	86.96
MR	86.3743
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.33895
PM7_Total_Energy_ev	-3695.29089
PM7_Electronic_Energy_ev	-27414.26237
PM7_Dipole_Debye	5.38841
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.808
PM7_LUMO_Energy_ev	-1.171
PM7_COSMO_Area_square_ang	342.37
PM7_COSMO_Volue_cubic_ang	413.94
PM7_Electron_Affinity_ev	1.171
PM7_Ionization_Energy_ev	9.808
PM7_Energy_Gap_ev	8.637
PM7_Global_Hardness_ev	4.3185
PM7_Global_Softness_ev	0.2315618849137432
PM7_Chemical_Potential_ev	-5.4895
PM7_Electronigativity_ev	5.4895
PM7_Back_Donation_Energy_ev	-1.079625
PM7_Electrophilicity_ev	3.489013575315503
OPENEYE_Name	(7~{E},9~{E})-10-nitrohexadeca-7,9-dienoic acid
SMILES	C(=CCCCCCC(=O)O)C=C(CCCCCC)[N+](=O)[O-]
Canonical_SMILES	CCCCCC/C(=CC=CCCCCCC(=O)O)/[N](=O)O
InChI	1/C16H27NO4/c1-2-3-4-9-12-15(17(20)21)13-10-7-5-6-8-11-14-16(18)19/h7,10,13H,2-6,8-9,11-12,14H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H28NO4/c1-2-3-4-9-12-15(17(20)21)13-10-7-5-6-8-11-14-16(18)19/h7,10,13H,2-6,8-9,11-12,14H2,1H3,(H,18,19)(H,20,21)/b10-7+,15-13+
AuxInfo	1/1/N:6,10,14,16,7,11,3,15,12,1,13,8,2,9,4,5,17,19,21,18,20/E:(18,19)(20,21)/F:6,10,14,16,7,11,3,15,12,1,13,8,2,9,4,5,17,21,19,18,20/E:(20,21)/CRV:17.5/rA:48nCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s4;s17;d5;d17;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;s21;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;2.5,6.0622,0;6,-1.7321,0;0,1.7321,0;1,-1.7321,0;2,5.1962,0;5,-1.7321,0;.5,2.5981,0;2,-1.7321,0;1.5,4.3301,0;4,-1.7321,0;1,3.4641,0;3,-1.7321,0;-.5,-2.5981,0;0,-3.4641,0;3.5,6.0622,0;-1.5,-2.5981,0;2,6.9282,0;.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;2.433,4.9462,0;1.567,5.4462,0;5,-2.2321,0;5,-1.2321,0;.067,2.8481,0;.933,2.3481,0;2,-1.2321,0;2,-2.2321,0;1.933,4.0801,0;1.067,4.5801,0;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;2.25,7.3612,0;
Duplicates	ChEBI186691_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186691_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186691_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186691_t0.sdf