CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38363 (12305)

Formula C₇H₁₂O₂

MW 128.17

InChIKey RWNJOXUVHRXHSD-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 6

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 1.16

logP 1.8174

PSA 37.3

MR 37.0608

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.48556

PM7_Total_Energy_ev -1612.75404

PM7_Electronic_Energy_ev -7313.2726

PM7_Dipole_Debye 1.63227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.288

PM7_LUMO_Energy_ev 0.765

PM7_COSMO_Area_square_ang 185.55

PM7_COSMO_Volue_cubic_ang 177.89

PM7_Electron_Affinity_ev -0.765

PM7_Ionization_Energy_ev 10.288

PM7_Energy_Gap_ev 11.053

PM7_Global_Hardness_ev 5.5265

PM7_Global_Softness_ev 0.1809463494074007

PM7_Chemical_Potential_ev -4.7615

PM7_Electronigativity_ev 4.7615

PM7_Back_Donation_Energy_ev -1.381625

PM7_Electrophilicity_ev 2.051197163665973

OPENEYE_Name hept-6-enoic acid

SMILES C=CCCCCC(=O)O

Canonical_SMILES C=CCCCCC(=O)O

InChI 1/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)/f/h8H

InChI_3D 1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)

AuxInfo 1/1/N:1,2,4,6,7,5,3,8,9/E:(8,9)/F:1,2,4,6,7,5,3,9,8/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5s6;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;1,0,0;3.5,4.3301,0;1.5,.866,0;3,3.4641,0;2,1.7321,0;2.5,2.5981,0;4.5,4.3301,0;3,5.1962,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;3.433,3.2141,0;2.567,3.7141,0;1.567,1.9821,0;2.433,1.4821,0;2.933,2.3481,0;2.067,2.8481,0;3.25,5.6292,0;

Duplicates ChEBI38363

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38363.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38363.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38363.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	RWNJOXUVHRXHSD-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	6
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	1.16
logP	1.8174
PSA	37.3
MR	37.0608
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.48556
PM7_Total_Energy_ev	-1612.75404
PM7_Electronic_Energy_ev	-7313.2726
PM7_Dipole_Debye	1.63227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.288
PM7_LUMO_Energy_ev	0.765
PM7_COSMO_Area_square_ang	185.55
PM7_COSMO_Volue_cubic_ang	177.89
PM7_Electron_Affinity_ev	-0.765
PM7_Ionization_Energy_ev	10.288
PM7_Energy_Gap_ev	11.053
PM7_Global_Hardness_ev	5.5265
PM7_Global_Softness_ev	0.1809463494074007
PM7_Chemical_Potential_ev	-4.7615
PM7_Electronigativity_ev	4.7615
PM7_Back_Donation_Energy_ev	-1.381625
PM7_Electrophilicity_ev	2.051197163665973
OPENEYE_Name	hept-6-enoic acid
SMILES	C=CCCCCC(=O)O
Canonical_SMILES	C=CCCCCC(=O)O
InChI	1/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)/f/h8H
InChI_3D	1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2,(H,8,9)
AuxInfo	1/1/N:1,2,4,6,7,5,3,8,9/E:(8,9)/F:1,2,4,6,7,5,3,9,8/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:d1;;s2;s3;s4;s5s6;d3;s3;s1;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;1,0,0;3.5,4.3301,0;1.5,.866,0;3,3.4641,0;2,1.7321,0;2.5,2.5981,0;4.5,4.3301,0;3,5.1962,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;1.067,1.116,0;1.933,.616,0;3.433,3.2141,0;2.567,3.7141,0;1.567,1.9821,0;2.433,1.4821,0;2.933,2.3481,0;2.067,2.8481,0;3.25,5.6292,0;
Duplicates	ChEBI38363
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38363.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38363.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038250-0000038499/ChEBI38363.sdf