CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192127 (105789)

Formula C₈H₁₂O₂

MW 140.18

InChIKey NZEBVMIRSIBPJJ-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 7

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 1.4

logP 1.9835

PSA 37.3

MR 41.3938

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.77398

PM7_Total_Energy_ev -1734.89076

PM7_Electronic_Energy_ev -8197.1691

PM7_Dipole_Debye 2.22229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.237

PM7_LUMO_Energy_ev -0.311

PM7_COSMO_Area_square_ang 196.43

PM7_COSMO_Volue_cubic_ang 193.44

PM7_Electron_Affinity_ev 0.311

PM7_Ionization_Energy_ev 10.237

PM7_Energy_Gap_ev 9.926

PM7_Global_Hardness_ev 4.963

PM7_Global_Softness_ev 0.20149103364900262

PM7_Chemical_Potential_ev -5.274

PM7_Electronigativity_ev 5.274

PM7_Back_Donation_Energy_ev -1.24075

PM7_Electrophilicity_ev 2.8022442071327824

OPENEYE_Name (2~{E})-octa-2,7-dienoic acid

SMILES C=CCCCC=CC(=O)O

Canonical_SMILES OC(=O)/C=C/CCCC=C

InChI 1/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2,6-7H,1,3-5H2,(H,9,10)/f/h9H

InChI_3D 1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2,6-7H,1,3-5H2,(H,9,10)/b7-6+

AuxInfo 1/1/N:1,3,6,8,7,4,2,5,9,10/E:(9,10)/F:1,3,6,8,7,4,2,5,10,9/rA:22nCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;w2;s2;s3;s4;s6s7;d5;s5;s1;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s10;/rC:;4,3.4641,0;1,0,0;3,3.4641,0;4.5,4.3301,0;1.5,.866,0;2.5,2.5981,0;2,1.7321,0;4,5.1962,0;5.5,4.3301,0;-.25,-.433,0;-.25,.433,0;4.25,3.0311,0;1.25,-.433,0;2.75,3.8971,0;1.067,1.116,0;1.933,.616,0;2.933,2.3481,0;2.067,2.8481,0;1.567,1.9821,0;2.433,1.4821,0;5.75,4.7631,0;

Duplicates ChEBI192127

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192127.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192127.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192127.sdf

Formula	C₈H₁₂O₂
MW	140.18
InChIKey	NZEBVMIRSIBPJJ-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	7
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	1.4
logP	1.9835
PSA	37.3
MR	41.3938
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.77398
PM7_Total_Energy_ev	-1734.89076
PM7_Electronic_Energy_ev	-8197.1691
PM7_Dipole_Debye	2.22229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.237
PM7_LUMO_Energy_ev	-0.311
PM7_COSMO_Area_square_ang	196.43
PM7_COSMO_Volue_cubic_ang	193.44
PM7_Electron_Affinity_ev	0.311
PM7_Ionization_Energy_ev	10.237
PM7_Energy_Gap_ev	9.926
PM7_Global_Hardness_ev	4.963
PM7_Global_Softness_ev	0.20149103364900262
PM7_Chemical_Potential_ev	-5.274
PM7_Electronigativity_ev	5.274
PM7_Back_Donation_Energy_ev	-1.24075
PM7_Electrophilicity_ev	2.8022442071327824
OPENEYE_Name	(2~{E})-octa-2,7-dienoic acid
SMILES	C=CCCCC=CC(=O)O
Canonical_SMILES	OC(=O)/C=C/CCCC=C
InChI	1/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2,6-7H,1,3-5H2,(H,9,10)/f/h9H
InChI_3D	1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2,6-7H,1,3-5H2,(H,9,10)/b7-6+
AuxInfo	1/1/N:1,3,6,8,7,4,2,5,9,10/E:(9,10)/F:1,3,6,8,7,4,2,5,10,9/rA:22nCCCCCCCCOOHHHHHHHHHHHH/rB:;d1;w2;s2;s3;s4;s6s7;d5;s5;s1;s1;s2;s3;s4;s6;s6;s7;s7;s8;s8;s10;/rC:;4,3.4641,0;1,0,0;3,3.4641,0;4.5,4.3301,0;1.5,.866,0;2.5,2.5981,0;2,1.7321,0;4,5.1962,0;5.5,4.3301,0;-.25,-.433,0;-.25,.433,0;4.25,3.0311,0;1.25,-.433,0;2.75,3.8971,0;1.067,1.116,0;1.933,.616,0;2.933,2.3481,0;2.067,2.8481,0;1.567,1.9821,0;2.433,1.4821,0;5.75,4.7631,0;
Duplicates	ChEBI192127
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192127.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192127.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192127.sdf