CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186116 (100676)

Formula C₂₃H₃₄O₂

MW 342.52

InChIKey ACLJSIICSRNJNW-LQFNOIFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 58

Rotat_Bonds 16

Unbranched_Chain 22

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 1

XLogP3 0

XLogP 7.26

logP 6.2814

PSA 37.3

MR 109.823

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.61246

PM7_Total_Energy_ev -3873.21998

PM7_Electronic_Energy_ev -32734.78114

PM7_Dipole_Debye 2.09935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.869

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 413.33

PM7_COSMO_Volue_cubic_ang 502.46

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 8.869

PM7_Energy_Gap_ev 8.666

PM7_Global_Hardness_ev 4.333

PM7_Global_Softness_ev 0.23078698361412417

PM7_Chemical_Potential_ev -4.536

PM7_Electronigativity_ev 4.536

PM7_Back_Donation_Energy_ev -1.08325

PM7_Electrophilicity_ev 2.3742552504038774

OPENEYE_Name (6~{Z},8~{E})-tricosa-6,8-dien-4,19-diynoic acid

SMILES C(#CCCC(=O)O)C=CC=CCCCCCCCCCC#CCCC

Canonical_SMILES CCCC#CCCCCCCCCC/C=C/C=CC#CCCC(=O)O

InChI 1/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h15-18H,2-3,6-14,21-22H2,1H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h15-18H,2-3,6-14,21-22H2,1H3,(H,24,25)/b16-15+,18-17-

AuxInfo 1/1/N:10,16,12,3,4,13,17,19,21,23,22,20,18,14,8,7,6,5,1,2,11,15,9,24,25/E:(24,25)/F:10,16,12,3,4,13,17,19,21,23,22,20,18,14,8,7,6,5,1,2,11,15,9,25,24/rA:59nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;s1;w5;s6;w7;;;s2;s3;s4;s8;s9s11;s10s12;s13;s14;s17;s18;s19;s20;s21s22;d9;s9;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:;1,0,0;-14,-1.732,0;-13,-1.732,0;-1,0,0;-1.5,-.866,0;-2.5,-.866,0;-3,-1.7321,0;4,0,0;-17,-1.732,0;2,0,0;-15,-1.732,0;-12,-1.732,0;-4,-1.7321,0;3,0,0;-16,-1.732,0;-11,-1.732,0;-5,-1.732,0;-10,-1.732,0;-6,-1.732,0;-9,-1.732,0;-7,-1.732,0;-8,-1.732,0;4.5,-.866,0;4.5,.866,0;-1.25,.433,0;-1.25,-1.299,0;-2.75,-.433,0;-2.75,-2.1651,0;-17,-1.232,0;-17,-2.232,0;-17.5,-1.732,0;2,.5,0;2,-.5,0;-15,-1.232,0;-15,-2.232,0;-12,-1.232,0;-12,-2.232,0;-4,-2.232,0;-4,-1.2321,0;3,-.5,0;3,.5,0;-16,-2.232,0;-16,-1.232,0;-11,-1.232,0;-11,-2.232,0;-5,-2.232,0;-5,-1.232,0;-10,-1.232,0;-10,-2.232,0;-6,-2.232,0;-6,-1.232,0;-9,-1.232,0;-9,-2.232,0;-7,-2.232,0;-7,-1.232,0;-8,-1.232,0;-8,-2.232,0;5,.866,0;

Duplicates ChEBI186116

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186116.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186116.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186116.sdf

Formula	C₂₃H₃₄O₂
MW	342.52
InChIKey	ACLJSIICSRNJNW-LQFNOIFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	58
Rotat_Bonds	16
Unbranched_Chain	22
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	1
XLogP3	0
XLogP	7.26
logP	6.2814
PSA	37.3
MR	109.823
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.61246
PM7_Total_Energy_ev	-3873.21998
PM7_Electronic_Energy_ev	-32734.78114
PM7_Dipole_Debye	2.09935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.869
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	413.33
PM7_COSMO_Volue_cubic_ang	502.46
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	8.869
PM7_Energy_Gap_ev	8.666
PM7_Global_Hardness_ev	4.333
PM7_Global_Softness_ev	0.23078698361412417
PM7_Chemical_Potential_ev	-4.536
PM7_Electronigativity_ev	4.536
PM7_Back_Donation_Energy_ev	-1.08325
PM7_Electrophilicity_ev	2.3742552504038774
OPENEYE_Name	(6~{Z},8~{E})-tricosa-6,8-dien-4,19-diynoic acid
SMILES	C(#CCCC(=O)O)C=CC=CCCCCCCCCCC#CCCC
Canonical_SMILES	CCCC#CCCCCCCCCC/C=C/C=CC#CCCC(=O)O
InChI	1/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h15-18H,2-3,6-14,21-22H2,1H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h15-18H,2-3,6-14,21-22H2,1H3,(H,24,25)/b16-15+,18-17-
AuxInfo	1/1/N:10,16,12,3,4,13,17,19,21,23,22,20,18,14,8,7,6,5,1,2,11,15,9,24,25/E:(24,25)/F:10,16,12,3,4,13,17,19,21,23,22,20,18,14,8,7,6,5,1,2,11,15,9,25,24/rA:59nCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;t3;s1;w5;s6;w7;;;s2;s3;s4;s8;s9s11;s10s12;s13;s14;s17;s18;s19;s20;s21s22;d9;s9;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;/rC:;1,0,0;-14,-1.732,0;-13,-1.732,0;-1,0,0;-1.5,-.866,0;-2.5,-.866,0;-3,-1.7321,0;4,0,0;-17,-1.732,0;2,0,0;-15,-1.732,0;-12,-1.732,0;-4,-1.7321,0;3,0,0;-16,-1.732,0;-11,-1.732,0;-5,-1.732,0;-10,-1.732,0;-6,-1.732,0;-9,-1.732,0;-7,-1.732,0;-8,-1.732,0;4.5,-.866,0;4.5,.866,0;-1.25,.433,0;-1.25,-1.299,0;-2.75,-.433,0;-2.75,-2.1651,0;-17,-1.232,0;-17,-2.232,0;-17.5,-1.732,0;2,.5,0;2,-.5,0;-15,-1.232,0;-15,-2.232,0;-12,-1.232,0;-12,-2.232,0;-4,-2.232,0;-4,-1.2321,0;3,-.5,0;3,.5,0;-16,-2.232,0;-16,-1.232,0;-11,-1.232,0;-11,-2.232,0;-5,-2.232,0;-5,-1.232,0;-10,-1.232,0;-10,-2.232,0;-6,-2.232,0;-6,-1.232,0;-9,-1.232,0;-9,-2.232,0;-7,-2.232,0;-7,-1.232,0;-8,-1.232,0;-8,-2.232,0;5,.866,0;
Duplicates	ChEBI186116
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186116.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186116.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186116.sdf