CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179170_s0 (95212)

Formula C₇H₁₆O

MW 116.2

InChIKey RZKSECIXORKHQS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

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 2.35

logP 1.9475

PSA 20.23

MR 36.9248

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.85398

PM7_Total_Energy_ev -1372.00074

PM7_Electronic_Energy_ev -6946.74579

PM7_Dipole_Debye 1.91921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.424

PM7_LUMO_Energy_ev 2.947

PM7_COSMO_Area_square_ang 182.03

PM7_COSMO_Volue_cubic_ang 177.23

PM7_Electron_Affinity_ev -2.947

PM7_Ionization_Energy_ev 10.424

PM7_Energy_Gap_ev 13.371

PM7_Global_Hardness_ev 6.6855

PM7_Global_Softness_ev 0.1495774437214868

PM7_Chemical_Potential_ev -3.7385

PM7_Electronigativity_ev 3.7385

PM7_Back_Donation_Energy_ev -1.671375

PM7_Electrophilicity_ev 1.045275764714681

OPENEYE_Name (3~{R})-heptan-3-ol

SMILES CCCCC(CC)O

Canonical_SMILES CCCC[C@@H](CC)O

InChI 1/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3

InChI_3D 1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3/t7-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:24cCCCCCCCOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s4s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;0,6,0;0,1,0;0,5,0;0,2,0;0,3,0;0,4,0;1,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,6,0;.5,6,0;0,6.5,0;-.5,1,0;.5,1,0;.5,5,0;-.5,5,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;1.25,4.433,0;

Duplicates ChEBI179170_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179170_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179170_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179170_s0.sdf

Formula	C₇H₁₆O
MW	116.2
InChIKey	RZKSECIXORKHQS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
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	2.35
logP	1.9475
PSA	20.23
MR	36.9248
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.85398
PM7_Total_Energy_ev	-1372.00074
PM7_Electronic_Energy_ev	-6946.74579
PM7_Dipole_Debye	1.91921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.424
PM7_LUMO_Energy_ev	2.947
PM7_COSMO_Area_square_ang	182.03
PM7_COSMO_Volue_cubic_ang	177.23
PM7_Electron_Affinity_ev	-2.947
PM7_Ionization_Energy_ev	10.424
PM7_Energy_Gap_ev	13.371
PM7_Global_Hardness_ev	6.6855
PM7_Global_Softness_ev	0.1495774437214868
PM7_Chemical_Potential_ev	-3.7385
PM7_Electronigativity_ev	3.7385
PM7_Back_Donation_Energy_ev	-1.671375
PM7_Electrophilicity_ev	1.045275764714681
OPENEYE_Name	(3~{R})-heptan-3-ol
SMILES	CCCCC(CC)O
Canonical_SMILES	CCCC[C@@H](CC)O
InChI	1/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3
InChI_3D	1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3/t7-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:24cCCCCCCCOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s4s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;0,6,0;0,1,0;0,5,0;0,2,0;0,3,0;0,4,0;1,4,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,6,0;.5,6,0;0,6.5,0;-.5,1,0;.5,1,0;.5,5,0;-.5,5,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;1.25,4.433,0;
Duplicates	ChEBI179170_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179170_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179170_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179170_s0.sdf