CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180448 (96294)

Formula C₉H₁₄O₂

MW 154.21

InChIKey ZAWLBSATNLQTON-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 8

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 2.6

logP 2.0448

PSA 37.3

MR 45.3108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.31628

PM7_Total_Energy_ev -1884.59418

PM7_Electronic_Energy_ev -9065.82618

PM7_Dipole_Debye 3.22335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.106

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 223.9

PM7_COSMO_Volue_cubic_ang 212.78

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 11.106

PM7_Energy_Gap_ev 11.009

PM7_Global_Hardness_ev 5.5045

PM7_Global_Softness_ev 0.1816695431010991

PM7_Chemical_Potential_ev -5.6015

PM7_Electronigativity_ev 5.6015

PM7_Back_Donation_Energy_ev -1.376125

PM7_Electrophilicity_ev 2.850104664365519

OPENEYE_Name non-2-ynoic acid

SMILES C(#CCCCCCC)C(=O)O

Canonical_SMILES CCCCCCC#CC(=O)O

InChI 1/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h2-6H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h2-6H2,1H3,(H,10,11)

AuxInfo 1/1/N:4,6,8,9,7,5,2,1,3,10,11/E:(10,11)/F:4,6,8,9,7,5,2,1,3,11,10/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:t1;s1;;s2;s4;s5;s6;s7s8;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;1,0,0;-1,0,0;4,3,0;2,0,0;4,2,0;3,0,0;4,1,0;4,0,0;-1.5,.866,0;-1.5,-.866,0;3.5,3,0;4.5,3,0;4,3.5,0;2,.5,0;2,-.5,0;4.5,2,0;3.5,2,0;3,.5,0;3,-.5,0;4.5,1,0;3.5,1,0;4.5,0,0;4,-.5,0;-2,-.866,0;

Duplicates ChEBI180448

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180448.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180448.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180448.sdf

Formula	C₉H₁₄O₂
MW	154.21
InChIKey	ZAWLBSATNLQTON-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	8
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	2.6
logP	2.0448
PSA	37.3
MR	45.3108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.31628
PM7_Total_Energy_ev	-1884.59418
PM7_Electronic_Energy_ev	-9065.82618
PM7_Dipole_Debye	3.22335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.106
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	223.9
PM7_COSMO_Volue_cubic_ang	212.78
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	11.106
PM7_Energy_Gap_ev	11.009
PM7_Global_Hardness_ev	5.5045
PM7_Global_Softness_ev	0.1816695431010991
PM7_Chemical_Potential_ev	-5.6015
PM7_Electronigativity_ev	5.6015
PM7_Back_Donation_Energy_ev	-1.376125
PM7_Electrophilicity_ev	2.850104664365519
OPENEYE_Name	non-2-ynoic acid
SMILES	C(#CCCCCCC)C(=O)O
Canonical_SMILES	CCCCCCC#CC(=O)O
InChI	1/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h2-6H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h2-6H2,1H3,(H,10,11)
AuxInfo	1/1/N:4,6,8,9,7,5,2,1,3,10,11/E:(10,11)/F:4,6,8,9,7,5,2,1,3,11,10/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:t1;s1;;s2;s4;s5;s6;s7s8;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;1,0,0;-1,0,0;4,3,0;2,0,0;4,2,0;3,0,0;4,1,0;4,0,0;-1.5,.866,0;-1.5,-.866,0;3.5,3,0;4.5,3,0;4,3.5,0;2,.5,0;2,-.5,0;4.5,2,0;3.5,2,0;3,.5,0;3,-.5,0;4.5,1,0;3.5,1,0;4.5,0,0;4,-.5,0;-2,-.866,0;
Duplicates	ChEBI180448
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180448.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180448.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180448.sdf