CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187079_t0 (101528)

Formula C₁₆H₂₇NO₄

MW 297.39

InChIKey LQLPBMSWEIRISV-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 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 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 -127.5516

PM7_Total_Energy_ev -3695.23849

PM7_Electronic_Energy_ev -27759.43693

PM7_Dipole_Debye 6.98987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.722

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 331.32

PM7_COSMO_Volue_cubic_ang 411.09

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 9.722

PM7_Energy_Gap_ev 8.645

PM7_Global_Hardness_ev 4.3225

PM7_Global_Softness_ev 0.2313475997686524

PM7_Chemical_Potential_ev -5.3995

PM7_Electronigativity_ev 5.3995

PM7_Back_Donation_Energy_ev -1.080625

PM7_Electrophilicity_ev 3.3724233950260265

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

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

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

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

InChI_3D 1S/C16H28NO4/c1-2-3-4-5-6-7-9-12-15(17(20)21)13-10-8-11-14-16(18)19/h7,9,12H,2-6,8,10-11,13-14H2,1H3,(H,18,19)(H,20,21)/b9-7+,15-12+

AuxInfo 1/1/N:6,10,14,15,11,7,3,16,1,12,13,2,8,9,4,5,17,19,21,18,20/E:(18,19)(20,21)/F:6,10,14,15,11,7,3,16,1,12,13,2,8,9,4,5,17,21,19,18,20/E:(20,21)/CRV:17.5/rA:48nCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12s13;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;6,-1.7321,0;2.5,6.0622,0;0,1.7321,0;1,-1.7321,0;5,-1.7321,0;2,5.1962,0;.5,2.5981,0;2,-1.7321,0;4,-1.7321,0;1.5,4.3301,0;1,3.4641,0;3,-1.7321,0;-.5,-2.5981,0;0,-3.4641,0;6.5,-2.5981,0;-1.5,-2.5981,0;6.5,-.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;5,-2.2321,0;5,-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;4,-2.2321,0;4,-1.2321,0;1.933,4.0801,0;1.067,4.5801,0;.567,3.7141,0;1.433,3.2141,0;3,-1.2321,0;3,-2.2321,0;7,-.866,0;

Duplicates ChEBI187079_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187079_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187079_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187079_t0.sdf

Formula	C₁₆H₂₇NO₄
MW	297.39
InChIKey	LQLPBMSWEIRISV-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	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	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	-127.5516
PM7_Total_Energy_ev	-3695.23849
PM7_Electronic_Energy_ev	-27759.43693
PM7_Dipole_Debye	6.98987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.722
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	331.32
PM7_COSMO_Volue_cubic_ang	411.09
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	9.722
PM7_Energy_Gap_ev	8.645
PM7_Global_Hardness_ev	4.3225
PM7_Global_Softness_ev	0.2313475997686524
PM7_Chemical_Potential_ev	-5.3995
PM7_Electronigativity_ev	5.3995
PM7_Back_Donation_Energy_ev	-1.080625
PM7_Electrophilicity_ev	3.3724233950260265
OPENEYE_Name	(7~{E},9~{E})-7-nitrohexadeca-7,9-dienoic acid
SMILES	C(=CCCCCCC)C=C(CCCCCC(=O)O)[N+](=O)[O-]
Canonical_SMILES	CCCCCC/C=C/C=C(/[N](=O)O)CCCCCC(=O)O
InChI	1/C16H27NO4/c1-2-3-4-5-6-7-9-12-15(17(20)21)13-10-8-11-14-16(18)19/h7,9,12H,2-6,8,10-11,13-14H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C16H28NO4/c1-2-3-4-5-6-7-9-12-15(17(20)21)13-10-8-11-14-16(18)19/h7,9,12H,2-6,8,10-11,13-14H2,1H3,(H,18,19)(H,20,21)/b9-7+,15-12+
AuxInfo	1/1/N:6,10,14,15,11,7,3,16,1,12,13,2,8,9,4,5,17,19,21,18,20/E:(18,19)(20,21)/F:6,10,14,15,11,7,3,16,1,12,13,2,8,9,4,5,17,21,19,18,20/E:(20,21)/CRV:17.5/rA:48nCCCCCCCCCCCCCCCCN+O-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;;s3;s4;s5;s6;s7;s8;s9;s10;s11s14;s12s13;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;6,-1.7321,0;2.5,6.0622,0;0,1.7321,0;1,-1.7321,0;5,-1.7321,0;2,5.1962,0;.5,2.5981,0;2,-1.7321,0;4,-1.7321,0;1.5,4.3301,0;1,3.4641,0;3,-1.7321,0;-.5,-2.5981,0;0,-3.4641,0;6.5,-2.5981,0;-1.5,-2.5981,0;6.5,-.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;5,-2.2321,0;5,-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;4,-2.2321,0;4,-1.2321,0;1.933,4.0801,0;1.067,4.5801,0;.567,3.7141,0;1.433,3.2141,0;3,-1.2321,0;3,-2.2321,0;7,-.866,0;
Duplicates	ChEBI187079_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187079_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187079_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187079_t0.sdf