CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180413 (96265)

Formula C₁₀H₁₂O₂

MW 164.2

InChIKey KXUDZZUURXIMDW-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

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 2.97

logP 1.6581

PSA 37.3

MR 48.2798

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.41013

PM7_Total_Energy_ev -1978.87509

PM7_Electronic_Energy_ev -9419.55658

PM7_Dipole_Debye 4.15893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.553

PM7_LUMO_Energy_ev -0.61

PM7_COSMO_Area_square_ang 233.37

PM7_COSMO_Volue_cubic_ang 221.22

PM7_Electron_Affinity_ev 0.61

PM7_Ionization_Energy_ev 10.553

PM7_Energy_Gap_ev 9.943

PM7_Global_Hardness_ev 4.9715

PM7_Global_Softness_ev 0.2011465352509303

PM7_Chemical_Potential_ev -5.5815

PM7_Electronigativity_ev 5.5815

PM7_Back_Donation_Energy_ev -1.242875

PM7_Electrophilicity_ev 3.1331733128834354

OPENEYE_Name deca-2,4-diynoic acid

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

Canonical_SMILES CCCCCC#CC#CC(=O)O

InChI 1/C10H12O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-5H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C10H12O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-5H2,1H3,(H,11,12)

AuxInfo 1/1/N:6,8,10,9,7,4,2,1,3,5,11,12/E:(11,12)/F:6,8,10,9,7,4,2,1,3,5,12,11/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:s1;t1;t2;s3;;s4;s6;s7;s8s9;d5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,-4,0;3,0,0;3,-3,0;3,-1,0;3,-2,0;-2.5,.866,0;-2.5,-.866,0;3.5,-4,0;2.5,-4,0;3,-4.5,0;3.5,0,0;3,.5,0;2.5,-3,0;3.5,-3,0;3.5,-1,0;2.5,-1,0;2.5,-2,0;3.5,-2,0;-3,-.866,0;

Duplicates ChEBI180413

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180413.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180413.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180413.sdf

Formula	C₁₀H₁₂O₂
MW	164.2
InChIKey	KXUDZZUURXIMDW-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
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	2.97
logP	1.6581
PSA	37.3
MR	48.2798
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.41013
PM7_Total_Energy_ev	-1978.87509
PM7_Electronic_Energy_ev	-9419.55658
PM7_Dipole_Debye	4.15893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.553
PM7_LUMO_Energy_ev	-0.61
PM7_COSMO_Area_square_ang	233.37
PM7_COSMO_Volue_cubic_ang	221.22
PM7_Electron_Affinity_ev	0.61
PM7_Ionization_Energy_ev	10.553
PM7_Energy_Gap_ev	9.943
PM7_Global_Hardness_ev	4.9715
PM7_Global_Softness_ev	0.2011465352509303
PM7_Chemical_Potential_ev	-5.5815
PM7_Electronigativity_ev	5.5815
PM7_Back_Donation_Energy_ev	-1.242875
PM7_Electrophilicity_ev	3.1331733128834354
OPENEYE_Name	deca-2,4-diynoic acid
SMILES	C(#CC(=O)O)C#CCCCCC
Canonical_SMILES	CCCCCC#CC#CC(=O)O
InChI	1/C10H12O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-5H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C10H12O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-5H2,1H3,(H,11,12)
AuxInfo	1/1/N:6,8,10,9,7,4,2,1,3,5,11,12/E:(11,12)/F:6,8,10,9,7,4,2,1,3,5,12,11/rA:24nCCCCCCCCCCOOHHHHHHHHHHHH/rB:s1;t1;t2;s3;;s4;s6;s7;s8s9;d5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,-4,0;3,0,0;3,-3,0;3,-1,0;3,-2,0;-2.5,.866,0;-2.5,-.866,0;3.5,-4,0;2.5,-4,0;3,-4.5,0;3.5,0,0;3,.5,0;2.5,-3,0;3.5,-3,0;3.5,-1,0;2.5,-1,0;2.5,-2,0;3.5,-2,0;-3,-.866,0;
Duplicates	ChEBI180413
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180413.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180413.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180413.sdf