CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188196 (102551)

Formula C₇H₁₀O₂

MW 126.15

InChIKey CVEHSFVOOYBVIX-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 4

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 1.2

logP 1.2646

PSA 37.3

MR 35.6968

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.71573

PM7_Total_Energy_ev -1584.86305

PM7_Electronic_Energy_ev -6782.92474

PM7_Dipole_Debye 1.69039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.543

PM7_LUMO_Energy_ev 0.753

PM7_COSMO_Area_square_ang 182.56

PM7_COSMO_Volue_cubic_ang 169.43

PM7_Electron_Affinity_ev -0.753

PM7_Ionization_Energy_ev 10.543

PM7_Energy_Gap_ev 11.296

PM7_Global_Hardness_ev 5.648

PM7_Global_Softness_ev 0.17705382436260622

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -1.412

PM7_Electrophilicity_ev 2.1211955559490083

OPENEYE_Name hept-3-ynoic acid

SMILES C(#CCCC)CC(=O)O

Canonical_SMILES CCCC#CCC(=O)O

InChI 1/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-3,6H2,1H3,(H,8,9)/f/h8H

InChI_3D 1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-3,6H2,1H3,(H,8,9)

AuxInfo 1/1/N:4,7,6,2,1,5,3,8,9/E:(8,9)/F:4,7,6,2,1,5,3,9,8/rA:19nCCCCCCCOOHHHHHHHHHH/rB:t1;;;s1s3;s2;s4s6;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;1,0,0;-2,0,0;2,-2,0;-1,0,0;2,0,0;2,-1,0;-2.5,.866,0;-2.5,-.866,0;2.5,-2,0;1.5,-2,0;2,-2.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2.5,0,0;1.5,-1,0;2.5,-1,0;-3,-.866,0;

Duplicates ChEBI188196

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188196.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188196.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188196.sdf

Formula	C₇H₁₀O₂
MW	126.15
InChIKey	CVEHSFVOOYBVIX-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	4
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	1.2
logP	1.2646
PSA	37.3
MR	35.6968
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.71573
PM7_Total_Energy_ev	-1584.86305
PM7_Electronic_Energy_ev	-6782.92474
PM7_Dipole_Debye	1.69039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.543
PM7_LUMO_Energy_ev	0.753
PM7_COSMO_Area_square_ang	182.56
PM7_COSMO_Volue_cubic_ang	169.43
PM7_Electron_Affinity_ev	-0.753
PM7_Ionization_Energy_ev	10.543
PM7_Energy_Gap_ev	11.296
PM7_Global_Hardness_ev	5.648
PM7_Global_Softness_ev	0.17705382436260622
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-1.412
PM7_Electrophilicity_ev	2.1211955559490083
OPENEYE_Name	hept-3-ynoic acid
SMILES	C(#CCCC)CC(=O)O
Canonical_SMILES	CCCC#CCC(=O)O
InChI	1/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-3,6H2,1H3,(H,8,9)/f/h8H
InChI_3D	1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h2-3,6H2,1H3,(H,8,9)
AuxInfo	1/1/N:4,7,6,2,1,5,3,8,9/E:(8,9)/F:4,7,6,2,1,5,3,9,8/rA:19nCCCCCCCOOHHHHHHHHHH/rB:t1;;;s1s3;s2;s4s6;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;1,0,0;-2,0,0;2,-2,0;-1,0,0;2,0,0;2,-1,0;-2.5,.866,0;-2.5,-.866,0;2.5,-2,0;1.5,-2,0;2,-2.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2.5,0,0;1.5,-1,0;2.5,-1,0;-3,-.866,0;
Duplicates	ChEBI188196
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188196.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188196.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188196.sdf