CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178221 (94358)

Formula C₈H₈O

MW 120.15

InChIKey AGWFAJXETXIOEE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 3

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 0.5616

PSA 20.23

MR 37.5818

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.52398

PM7_Total_Energy_ev -1382.66872

PM7_Electronic_Energy_ev -5648.91883

PM7_Dipole_Debye 2.21773

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.439

PM7_LUMO_Energy_ev -0.125

PM7_COSMO_Area_square_ang 185.83

PM7_COSMO_Volue_cubic_ang 166.46

PM7_Electron_Affinity_ev 0.125

PM7_Ionization_Energy_ev 9.439

PM7_Energy_Gap_ev 9.314

PM7_Global_Hardness_ev 4.657

PM7_Global_Softness_ev 0.21473051320592657

PM7_Chemical_Potential_ev -4.782

PM7_Electronigativity_ev 4.782

PM7_Back_Donation_Energy_ev -1.16425

PM7_Electrophilicity_ev 2.4551775821344215

OPENEYE_Name oct-7-en-3,5-diyn-1-ol

SMILES C(#CC=C)C#CCCO

Canonical_SMILES OCCC#CC#CC=C

InChI 1/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2

InChI_3D 1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2

AuxInfo 1/0/N:5,6,3,1,2,4,7,8,9/rA:17nCCCCCCCCOHHHHHHHH/rB:s1;t1;t2;;s3d5;s4;s7;s8;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;1,0,0;-1,0,0;2,0,0;-2.5,.866,0;-2,0,0;3,0,0;4,0,0;5,0,0;-2.25,1.299,0;-3,.866,0;-2.25,-.433,0;3,.5,0;3,-.5,0;4,.5,0;4,-.5,0;5.25,.433,0;

Duplicates ChEBI178221

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178221.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178221.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178221.sdf

Formula	C₈H₈O
MW	120.15
InChIKey	AGWFAJXETXIOEE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	3
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	0.5616
PSA	20.23
MR	37.5818
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.52398
PM7_Total_Energy_ev	-1382.66872
PM7_Electronic_Energy_ev	-5648.91883
PM7_Dipole_Debye	2.21773
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.439
PM7_LUMO_Energy_ev	-0.125
PM7_COSMO_Area_square_ang	185.83
PM7_COSMO_Volue_cubic_ang	166.46
PM7_Electron_Affinity_ev	0.125
PM7_Ionization_Energy_ev	9.439
PM7_Energy_Gap_ev	9.314
PM7_Global_Hardness_ev	4.657
PM7_Global_Softness_ev	0.21473051320592657
PM7_Chemical_Potential_ev	-4.782
PM7_Electronigativity_ev	4.782
PM7_Back_Donation_Energy_ev	-1.16425
PM7_Electrophilicity_ev	2.4551775821344215
OPENEYE_Name	oct-7-en-3,5-diyn-1-ol
SMILES	C(#CC=C)C#CCCO
Canonical_SMILES	OCCC#CC#CC=C
InChI	1/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2
InChI_3D	1S/C8H8O/c1-2-3-4-5-6-7-8-9/h2,9H,1,7-8H2
AuxInfo	1/0/N:5,6,3,1,2,4,7,8,9/rA:17nCCCCCCCCOHHHHHHHH/rB:s1;t1;t2;;s3d5;s4;s7;s8;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;1,0,0;-1,0,0;2,0,0;-2.5,.866,0;-2,0,0;3,0,0;4,0,0;5,0,0;-2.25,1.299,0;-3,.866,0;-2.25,-.433,0;3,.5,0;3,-.5,0;4,.5,0;4,-.5,0;5.25,.433,0;
Duplicates	ChEBI178221
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178221.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178221.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178221.sdf