CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184143 (98868)

Formula C₁₇H₂₆O₂

MW 262.39

InChIKey YABWMILQFXOECJ-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 44

Rotat_Bonds 13

Unbranched_Chain 16

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.91

logP 4.7176

PSA 37.3

MR 82.8188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.61623

PM7_Total_Energy_ev -3029.07778

PM7_Electronic_Energy_ev -18804.02139

PM7_Dipole_Debye 1.78645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.414

PM7_LUMO_Energy_ev 0.337

PM7_COSMO_Area_square_ang 373.54

PM7_COSMO_Volue_cubic_ang 378.62

PM7_Electron_Affinity_ev -0.337

PM7_Ionization_Energy_ev 9.414

PM7_Energy_Gap_ev 9.751

PM7_Global_Hardness_ev 4.8755

PM7_Global_Softness_ev 0.20510716849553892

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -1.218875

PM7_Electrophilicity_ev 2.112396908009435

OPENEYE_Name (10~{E})-heptadeca-10,16-dien-8-ynoic acid

SMILES C(#CCCCCCCC(=O)O)C=CCCCCC=C

Canonical_SMILES C=CCCCC/C=C/C#CCCCCCCC(=O)O

InChI 1/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2,7-8H,1,3-6,11-16H2,(H,18,19)/f/h18H

InChI_3D 1S/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2,7-8H,1,3-6,11-16H2,(H,18,19)/b8-7+

AuxInfo 1/1/N:3,5,9,13,14,10,6,4,1,2,8,12,16,17,15,11,7,18,19/E:(18,19)/F:3,5,9,13,14,10,6,4,1,2,8,12,16,17,15,11,7,19,18/rA:45nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;d3;w4;;s2;s5;s6;s7;s8;s9;s10s13;s11;s12;s15s16;d7;s7;s3;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;1,0,0;-7,-1.732,0;-1,0,0;-6.5,-.866,0;-1.5,-.866,0;8,0,0;2,0,0;-5.5,-.866,0;-2.5,-.866,0;7,0,0;3,0,0;-4.5,-.866,0;-3.5,-.866,0;6,0,0;4,0,0;5,0,0;8.5,-.866,0;8.5,.866,0;-7.5,-1.732,0;-6.75,-2.1651,0;-1.25,.433,0;-6.75,-.433,0;-1.25,-1.299,0;2,.5,0;2,-.5,0;-5.5,-.366,0;-5.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;7,-.5,0;7,.5,0;3,.5,0;3,-.5,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;6,-.5,0;6,.5,0;4,.5,0;4,-.5,0;5,-.5,0;5,.5,0;9,.866,0;

Duplicates ChEBI184143

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184143.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184143.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184143.sdf

Formula	C₁₇H₂₆O₂
MW	262.39
InChIKey	YABWMILQFXOECJ-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	44
Rotat_Bonds	13
Unbranched_Chain	16
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.91
logP	4.7176
PSA	37.3
MR	82.8188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.61623
PM7_Total_Energy_ev	-3029.07778
PM7_Electronic_Energy_ev	-18804.02139
PM7_Dipole_Debye	1.78645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.414
PM7_LUMO_Energy_ev	0.337
PM7_COSMO_Area_square_ang	373.54
PM7_COSMO_Volue_cubic_ang	378.62
PM7_Electron_Affinity_ev	-0.337
PM7_Ionization_Energy_ev	9.414
PM7_Energy_Gap_ev	9.751
PM7_Global_Hardness_ev	4.8755
PM7_Global_Softness_ev	0.20510716849553892
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-1.218875
PM7_Electrophilicity_ev	2.112396908009435
OPENEYE_Name	(10~{E})-heptadeca-10,16-dien-8-ynoic acid
SMILES	C(#CCCCCCCC(=O)O)C=CCCCCC=C
Canonical_SMILES	C=CCCCC/C=C/C#CCCCCCCC(=O)O
InChI	1/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2,7-8H,1,3-6,11-16H2,(H,18,19)/f/h18H
InChI_3D	1S/C17H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2,7-8H,1,3-6,11-16H2,(H,18,19)/b8-7+
AuxInfo	1/1/N:3,5,9,13,14,10,6,4,1,2,8,12,16,17,15,11,7,18,19/E:(18,19)/F:3,5,9,13,14,10,6,4,1,2,8,12,16,17,15,11,7,19,18/rA:45nCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;s1;d3;w4;;s2;s5;s6;s7;s8;s9;s10s13;s11;s12;s15s16;d7;s7;s3;s3;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s19;/rC:;1,0,0;-7,-1.732,0;-1,0,0;-6.5,-.866,0;-1.5,-.866,0;8,0,0;2,0,0;-5.5,-.866,0;-2.5,-.866,0;7,0,0;3,0,0;-4.5,-.866,0;-3.5,-.866,0;6,0,0;4,0,0;5,0,0;8.5,-.866,0;8.5,.866,0;-7.5,-1.732,0;-6.75,-2.1651,0;-1.25,.433,0;-6.75,-.433,0;-1.25,-1.299,0;2,.5,0;2,-.5,0;-5.5,-.366,0;-5.5,-1.366,0;-2.5,-1.366,0;-2.5,-.366,0;7,-.5,0;7,.5,0;3,.5,0;3,-.5,0;-4.5,-.366,0;-4.5,-1.366,0;-3.5,-1.366,0;-3.5,-.366,0;6,-.5,0;6,.5,0;4,.5,0;4,-.5,0;5,-.5,0;5,.5,0;9,.866,0;
Duplicates	ChEBI184143
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184143.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184143.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184143.sdf