CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189777 (103923)

Formula C₁₀H₈O₂

MW 160.17

InChIKey XFJJYWHEBHHXPH-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 9

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 2.61

logP 1.2101

PSA 37.3

MR 47.3318

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.89886

PM7_Total_Energy_ev -1923.86497

PM7_Electronic_Energy_ev -8330.48887

PM7_Dipole_Debye 4.0053

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.666

PM7_LUMO_Energy_ev -1.066

PM7_COSMO_Area_square_ang 224.92

PM7_COSMO_Volue_cubic_ang 207.04

PM7_Electron_Affinity_ev 1.066

PM7_Ionization_Energy_ev 9.666

PM7_Energy_Gap_ev 8.6

PM7_Global_Hardness_ev 4.3

PM7_Global_Softness_ev 0.23255813953488372

PM7_Chemical_Potential_ev -5.366

PM7_Electronigativity_ev 5.366

PM7_Back_Donation_Energy_ev -1.075

PM7_Electrophilicity_ev 3.3481344186046513

OPENEYE_Name (2~{E},8~{E})-deca-2,8-dien-4,6-diynoic acid

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

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

InChI 1/C10H8O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-3,8-9H,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H8O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-3,8-9H,1H3,(H,11,12)/b3-2+,9-8+

AuxInfo 1/1/N:10,8,6,4,2,1,3,5,7,9,11,12/E:(11,12)/F:10,8,6,4,2,1,3,5,7,9,12,11/rA:20nCCCCCCCCCCOOHHHHHHHH/rB:s1;t1;t2;s3;s4;w5;w6;s7;s8;d9;s9;s5;s6;s7;s8;s10;s10;s10;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2.5,-.866,0;3.5,.866,0;-3.5,-.866,0;3,1.7321,0;-4,0,0;-4,-1.732,0;-2.25,.433,0;3.25,-.433,0;-2.25,-1.299,0;4,.866,0;3.433,1.9821,0;2.567,1.4821,0;2.75,2.1651,0;-4.5,-1.732,0;

Duplicates ChEBI189777

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189777.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189777.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189777.sdf

Formula	C₁₀H₈O₂
MW	160.17
InChIKey	XFJJYWHEBHHXPH-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	9
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	2.61
logP	1.2101
PSA	37.3
MR	47.3318
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.89886
PM7_Total_Energy_ev	-1923.86497
PM7_Electronic_Energy_ev	-8330.48887
PM7_Dipole_Debye	4.0053
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.666
PM7_LUMO_Energy_ev	-1.066
PM7_COSMO_Area_square_ang	224.92
PM7_COSMO_Volue_cubic_ang	207.04
PM7_Electron_Affinity_ev	1.066
PM7_Ionization_Energy_ev	9.666
PM7_Energy_Gap_ev	8.6
PM7_Global_Hardness_ev	4.3
PM7_Global_Softness_ev	0.23255813953488372
PM7_Chemical_Potential_ev	-5.366
PM7_Electronigativity_ev	5.366
PM7_Back_Donation_Energy_ev	-1.075
PM7_Electrophilicity_ev	3.3481344186046513
OPENEYE_Name	(2~{E},8~{E})-deca-2,8-dien-4,6-diynoic acid
SMILES	C(#CC=CC(=O)O)C#CC=CC
Canonical_SMILES	C/C=C/C#CC#C/C=C/C(=O)O
InChI	1/C10H8O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-3,8-9H,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H8O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-3,8-9H,1H3,(H,11,12)/b3-2+,9-8+
AuxInfo	1/1/N:10,8,6,4,2,1,3,5,7,9,11,12/E:(11,12)/F:10,8,6,4,2,1,3,5,7,9,12,11/rA:20nCCCCCCCCCCOOHHHHHHHH/rB:s1;t1;t2;s3;s4;w5;w6;s7;s8;d9;s9;s5;s6;s7;s8;s10;s10;s10;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-2.5,-.866,0;3.5,.866,0;-3.5,-.866,0;3,1.7321,0;-4,0,0;-4,-1.732,0;-2.25,.433,0;3.25,-.433,0;-2.25,-1.299,0;4,.866,0;3.433,1.9821,0;2.567,1.4821,0;2.75,2.1651,0;-4.5,-1.732,0;
Duplicates	ChEBI189777
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189777.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189777.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189777.sdf