CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190837 (104720)

Formula C₇H₁₂O

MW 112.17

InChIKey ZKKRKBOEKNOTPX-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 1.14

logP 1.5011

PSA 20.23

MR 35.9768

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.20989

PM7_Total_Energy_ev -1316.41762

PM7_Electronic_Energy_ev -5822.35364

PM7_Dipole_Debye 2.04905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.69

PM7_LUMO_Energy_ev 0.789

PM7_COSMO_Area_square_ang 177.69

PM7_COSMO_Volue_cubic_ang 164

PM7_Electron_Affinity_ev -0.789

PM7_Ionization_Energy_ev 9.69

PM7_Energy_Gap_ev 10.479

PM7_Global_Hardness_ev 5.2395

PM7_Global_Softness_ev 0.190857906288768

PM7_Chemical_Potential_ev -4.4505

PM7_Electronigativity_ev 4.4505

PM7_Back_Donation_Energy_ev -1.309875

PM7_Electrophilicity_ev 1.890156527340395

OPENEYE_Name (2~{E},5~{E})-hepta-2,5-dien-1-ol

SMILES C(=CCC=CCO)C

Canonical_SMILES C/C=C/C/C=C/CO

InChI 1/C7H12O/c1-2-3-4-5-6-7-8/h2-3,5-6,8H,4,7H2,1H3

InChI_3D 1S/C7H12O/c1-2-3-4-5-6-7-8/h2-3,5-6,8H,4,7H2,1H3/b3-2+,6-5+

AuxInfo 1/0/N:5,1,2,6,3,4,7,8/rA:20nCCCCCCCOHHHHHHHHHHHH/rB:w1;;w3;s1;s2s3;s4;s7;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;.5,-2.5981,0;0,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-4.3301,0;1,-5.1962,0;.5,0,0;-1,-.866,0;1,-2.5981,0;-.5,-3.4641,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-4.0801,0;.067,-4.5801,0;1.5,-5.1962,0;

Duplicates ChEBI190837

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190837.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190837.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190837.sdf

Formula	C₇H₁₂O
MW	112.17
InChIKey	ZKKRKBOEKNOTPX-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	1.14
logP	1.5011
PSA	20.23
MR	35.9768
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.20989
PM7_Total_Energy_ev	-1316.41762
PM7_Electronic_Energy_ev	-5822.35364
PM7_Dipole_Debye	2.04905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.69
PM7_LUMO_Energy_ev	0.789
PM7_COSMO_Area_square_ang	177.69
PM7_COSMO_Volue_cubic_ang	164
PM7_Electron_Affinity_ev	-0.789
PM7_Ionization_Energy_ev	9.69
PM7_Energy_Gap_ev	10.479
PM7_Global_Hardness_ev	5.2395
PM7_Global_Softness_ev	0.190857906288768
PM7_Chemical_Potential_ev	-4.4505
PM7_Electronigativity_ev	4.4505
PM7_Back_Donation_Energy_ev	-1.309875
PM7_Electrophilicity_ev	1.890156527340395
OPENEYE_Name	(2~{E},5~{E})-hepta-2,5-dien-1-ol
SMILES	C(=CCC=CCO)C
Canonical_SMILES	C/C=C/C/C=C/CO
InChI	1/C7H12O/c1-2-3-4-5-6-7-8/h2-3,5-6,8H,4,7H2,1H3
InChI_3D	1S/C7H12O/c1-2-3-4-5-6-7-8/h2-3,5-6,8H,4,7H2,1H3/b3-2+,6-5+
AuxInfo	1/0/N:5,1,2,6,3,4,7,8/rA:20nCCCCCCCOHHHHHHHHHHHH/rB:w1;;w3;s1;s2s3;s4;s7;s1;s2;s3;s4;s5;s5;s5;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;.5,-2.5981,0;0,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-4.3301,0;1,-5.1962,0;.5,0,0;-1,-.866,0;1,-2.5981,0;-.5,-3.4641,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-4.0801,0;.067,-4.5801,0;1.5,-5.1962,0;
Duplicates	ChEBI190837
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190837.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190837.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190750-0000190999/ChEBI190837.sdf