CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188201 (102558)

Formula C₇H₁₂O

MW 112.17

InChIKey MDRZSADXFOPYOC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 4

Unbranched_Chain 8

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 1.41

logP 1.5011

PSA 20.23

MR 35.9768

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.59481

PM7_Total_Energy_ev -1316.3861

PM7_Electronic_Energy_ev -5885.11893

PM7_Dipole_Debye 2.13081

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev 0.072

PM7_COSMO_Area_square_ang 175.15

PM7_COSMO_Volue_cubic_ang 163.5

PM7_Electron_Affinity_ev -0.072

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 9.186

PM7_Global_Hardness_ev 4.593

PM7_Global_Softness_ev 0.21772262138036141

PM7_Chemical_Potential_ev -4.521

PM7_Electronigativity_ev 4.521

PM7_Back_Donation_Energy_ev -1.14825

PM7_Electrophilicity_ev 2.2250643370346177

OPENEYE_Name (2~{E},4~{Z})-hepta-2,4-dien-1-ol

SMILES C(=CCC)C=CCO

Canonical_SMILES CC/C=CC=CCO

InChI 1/C7H12O/c1-2-3-4-5-6-7-8/h3-6,8H,2,7H2,1H3

InChI_3D 1S/C7H12O/c1-2-3-4-5-6-7-8/h3-6,8H,2,7H2,1H3/b4-3-,6-5+

AuxInfo 1/0/N:5,6,3,1,2,4,7,8/rA:20nCCCCCCCOHHHHHHHHHHHH/rB:s1;w1;w2;;s3s5;s4;s7;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;-1,-3.4641,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-.75,-3.8971,0;

Duplicates ChEBI188201

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188201.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188201.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188201.sdf

Formula	C₇H₁₂O
MW	112.17
InChIKey	MDRZSADXFOPYOC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	4
Unbranched_Chain	8
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	1.41
logP	1.5011
PSA	20.23
MR	35.9768
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.59481
PM7_Total_Energy_ev	-1316.3861
PM7_Electronic_Energy_ev	-5885.11893
PM7_Dipole_Debye	2.13081
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	0.072
PM7_COSMO_Area_square_ang	175.15
PM7_COSMO_Volue_cubic_ang	163.5
PM7_Electron_Affinity_ev	-0.072
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	9.186
PM7_Global_Hardness_ev	4.593
PM7_Global_Softness_ev	0.21772262138036141
PM7_Chemical_Potential_ev	-4.521
PM7_Electronigativity_ev	4.521
PM7_Back_Donation_Energy_ev	-1.14825
PM7_Electrophilicity_ev	2.2250643370346177
OPENEYE_Name	(2~{E},4~{Z})-hepta-2,4-dien-1-ol
SMILES	C(=CCC)C=CCO
Canonical_SMILES	CC/C=CC=CCO
InChI	1/C7H12O/c1-2-3-4-5-6-7-8/h3-6,8H,2,7H2,1H3
InChI_3D	1S/C7H12O/c1-2-3-4-5-6-7-8/h3-6,8H,2,7H2,1H3/b4-3-,6-5+
AuxInfo	1/0/N:5,6,3,1,2,4,7,8/rA:20nCCCCCCCOHHHHHHHHHHHH/rB:s1;w1;w2;;s3s5;s4;s7;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-1.5,.866,0;-.5,-2.5981,0;-1,-3.4641,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.5,.366,0;-2.5,1.366,0;-3,.866,0;-1.5,1.366,0;-1.5,.366,0;-.067,-2.8481,0;-.933,-2.3481,0;-.75,-3.8971,0;
Duplicates	ChEBI188201
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188201.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188201.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188201.sdf