CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184202 (98929)

Formula C₇H₁₀O₂

MW 126.15

InChIKey OFCPMJGTZUVUSM-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 18

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 0.84

logP 1.2646

PSA 37.3

MR 35.6968

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.773

PM7_Total_Energy_ev -1584.77236

PM7_Electronic_Energy_ev -6896.23044

PM7_Dipole_Debye 1.28737

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.914

PM7_LUMO_Energy_ev 0.707

PM7_COSMO_Area_square_ang 181.67

PM7_COSMO_Volue_cubic_ang 172.19

PM7_Electron_Affinity_ev -0.707

PM7_Ionization_Energy_ev 10.914

PM7_Energy_Gap_ev 11.621

PM7_Global_Hardness_ev 5.8105

PM7_Global_Softness_ev 0.17210222872386197

PM7_Chemical_Potential_ev -5.1035

PM7_Electronigativity_ev 5.1035

PM7_Back_Donation_Energy_ev -1.452625

PM7_Electrophilicity_ev 2.241262563462697

OPENEYE_Name hept-6-ynoic acid

SMILES C#CCCCCC(=O)O

Canonical_SMILES C#CCCCCC(=O)O

InChI 1/C7H10O2/c1-2-3-4-5-6-7(8)9/h1H,3-6H2,(H,8,9)/f/h8H

InChI_3D 1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h1H,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:19nCCCCCCCOOHHHHHHHHHH/rB:t1;;s2;s3;s4;s5s6;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;1,0,0;6,0,0;2,0,0;5,0,0;3,0,0;4,0,0;6.5,-.866,0;6.5,.866,0;-.5,0,0;2,.5,0;2,-.5,0;5,-.5,0;5,.5,0;3,.5,0;3,-.5,0;4,-.5,0;4,.5,0;7,.866,0;

Duplicates ChEBI184202

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184202.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184202.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184202.sdf

Formula	C₇H₁₀O₂
MW	126.15
InChIKey	OFCPMJGTZUVUSM-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	18
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	0.84
logP	1.2646
PSA	37.3
MR	35.6968
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.773
PM7_Total_Energy_ev	-1584.77236
PM7_Electronic_Energy_ev	-6896.23044
PM7_Dipole_Debye	1.28737
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.914
PM7_LUMO_Energy_ev	0.707
PM7_COSMO_Area_square_ang	181.67
PM7_COSMO_Volue_cubic_ang	172.19
PM7_Electron_Affinity_ev	-0.707
PM7_Ionization_Energy_ev	10.914
PM7_Energy_Gap_ev	11.621
PM7_Global_Hardness_ev	5.8105
PM7_Global_Softness_ev	0.17210222872386197
PM7_Chemical_Potential_ev	-5.1035
PM7_Electronigativity_ev	5.1035
PM7_Back_Donation_Energy_ev	-1.452625
PM7_Electrophilicity_ev	2.241262563462697
OPENEYE_Name	hept-6-ynoic acid
SMILES	C#CCCCCC(=O)O
Canonical_SMILES	C#CCCCCC(=O)O
InChI	1/C7H10O2/c1-2-3-4-5-6-7(8)9/h1H,3-6H2,(H,8,9)/f/h8H
InChI_3D	1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h1H,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:19nCCCCCCCOOHHHHHHHHHH/rB:t1;;s2;s3;s4;s5s6;d3;s3;s1;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;1,0,0;6,0,0;2,0,0;5,0,0;3,0,0;4,0,0;6.5,-.866,0;6.5,.866,0;-.5,0,0;2,.5,0;2,-.5,0;5,-.5,0;5,.5,0;3,.5,0;3,-.5,0;4,-.5,0;4,.5,0;7,.866,0;
Duplicates	ChEBI184202
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184202.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184202.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184202.sdf