CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180447 (96293)

Formula C₉H₁₄O₂

MW 154.21

InChIKey LWMGSJYVDCEMDH-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 1.78

logP 2.0448

PSA 37.3

MR 45.3108

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.93732

PM7_Total_Energy_ev -1884.87817

PM7_Electronic_Energy_ev -9222.63757

PM7_Dipole_Debye 2.06358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.42

PM7_LUMO_Energy_ev 0.734

PM7_COSMO_Area_square_ang 219.67

PM7_COSMO_Volue_cubic_ang 212.27

PM7_Electron_Affinity_ev -0.734

PM7_Ionization_Energy_ev 10.42

PM7_Energy_Gap_ev 11.154

PM7_Global_Hardness_ev 5.577

PM7_Global_Softness_ev 0.1793078716155639

PM7_Chemical_Potential_ev -4.843

PM7_Electronigativity_ev 4.843

PM7_Back_Donation_Energy_ev -1.39425

PM7_Electrophilicity_ev 2.102801595840057

OPENEYE_Name non-4-ynoic acid

SMILES C(#CCCCC)CCC(=O)O

Canonical_SMILES CCCCC#CCCC(=O)O

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

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

AuxInfo 1/1/N:4,8,9,6,2,1,5,7,3,10,11/E:(10,11)/F:4,8,9,6,2,1,5,7,3,11,10/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3s5;s4;s6s8;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;1,0,0;-3,0,0;5,0,0;-1,0,0;2,0,0;-2,0,0;4,0,0;3,0,0;-3.5,.866,0;-3.5,-.866,0;5,.5,0;5,-.5,0;5.5,0,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,.5,0;-2,-.5,0;4,-.5,0;4,.5,0;3,.5,0;3,-.5,0;-4,-.866,0;

Duplicates ChEBI180447

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180447.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180447.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180447.sdf

Formula	C₉H₁₄O₂
MW	154.21
InChIKey	LWMGSJYVDCEMDH-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	1.78
logP	2.0448
PSA	37.3
MR	45.3108
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.93732
PM7_Total_Energy_ev	-1884.87817
PM7_Electronic_Energy_ev	-9222.63757
PM7_Dipole_Debye	2.06358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.42
PM7_LUMO_Energy_ev	0.734
PM7_COSMO_Area_square_ang	219.67
PM7_COSMO_Volue_cubic_ang	212.27
PM7_Electron_Affinity_ev	-0.734
PM7_Ionization_Energy_ev	10.42
PM7_Energy_Gap_ev	11.154
PM7_Global_Hardness_ev	5.577
PM7_Global_Softness_ev	0.1793078716155639
PM7_Chemical_Potential_ev	-4.843
PM7_Electronigativity_ev	4.843
PM7_Back_Donation_Energy_ev	-1.39425
PM7_Electrophilicity_ev	2.102801595840057
OPENEYE_Name	non-4-ynoic acid
SMILES	C(#CCCCC)CCC(=O)O
Canonical_SMILES	CCCCC#CCCC(=O)O
InChI	1/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h2-4,7-8H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C9H14O2/c1-2-3-4-5-6-7-8-9(10)11/h2-4,7-8H2,1H3,(H,10,11)
AuxInfo	1/1/N:4,8,9,6,2,1,5,7,3,10,11/E:(10,11)/F:4,8,9,6,2,1,5,7,3,11,10/rA:25nCCCCCCCCCOOHHHHHHHHHHHHHH/rB:t1;;;s1;s2;s3s5;s4;s6s8;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;/rC:;1,0,0;-3,0,0;5,0,0;-1,0,0;2,0,0;-2,0,0;4,0,0;3,0,0;-3.5,.866,0;-3.5,-.866,0;5,.5,0;5,-.5,0;5.5,0,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,.5,0;-2,-.5,0;4,-.5,0;4,.5,0;3,.5,0;3,-.5,0;-4,-.866,0;
Duplicates	ChEBI180447
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180447.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180447.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180447.sdf