CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179175_s0 (95216)

Formula C₇H₁₆O

MW 116.2

InChIKey RGCZULIFYUPTAR-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 4

Unbranched_Chain 2

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 2.11

logP 1.8034

PSA 20.23

MR 36.9248

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.90009

PM7_Total_Energy_ev -1372.07872

PM7_Electronic_Energy_ev -7123.85486

PM7_Dipole_Debye 2.09105

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.423

PM7_LUMO_Energy_ev 2.986

PM7_COSMO_Area_square_ang 177.13

PM7_COSMO_Volue_cubic_ang 179.74

PM7_Electron_Affinity_ev -2.986

PM7_Ionization_Energy_ev 10.423

PM7_Energy_Gap_ev 13.409

PM7_Global_Hardness_ev 6.7045

PM7_Global_Softness_ev 0.14915355358341412

PM7_Chemical_Potential_ev -3.7185

PM7_Electronigativity_ev 3.7185

PM7_Back_Donation_Energy_ev -1.676125

PM7_Electrophilicity_ev 1.0311911589231113

OPENEYE_Name (3~{R})-5-methylhexan-3-ol

SMILES CCC(CC(C)C)O

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

InChI 1/C7H16O/c1-4-7(8)5-6(2)3/h6-8H,4-5H2,1-3H3

InChI_3D 1S/C7H16O/c1-4-7(8)5-6(2)3/h6-8H,4-5H2,1-3H3/t7-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/E:(2,3)/rA:24cCCCCCCCOHHHHHHHHHHHHHHHH/rB:;;s1;;s2s3s5;s4s5;s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;/rC:;1,4,0;0,5,0;0,1,0;0,3,0;0,4,0;0,2,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;1,3.5,0;1,4.5,0;1.5,4,0;.5,5,0;-.5,5,0;0,5.5,0;.5,1,0;-.5,1,0;-.5,3,0;.5,3,0;-.5,4,0;-.5,2,0;1.25,1.567,0;

Duplicates ChEBI179175_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179175_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179175_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179175_s0.sdf

Formula	C₇H₁₆O
MW	116.2
InChIKey	RGCZULIFYUPTAR-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	4
Unbranched_Chain	2
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	2.11
logP	1.8034
PSA	20.23
MR	36.9248
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.90009
PM7_Total_Energy_ev	-1372.07872
PM7_Electronic_Energy_ev	-7123.85486
PM7_Dipole_Debye	2.09105
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.423
PM7_LUMO_Energy_ev	2.986
PM7_COSMO_Area_square_ang	177.13
PM7_COSMO_Volue_cubic_ang	179.74
PM7_Electron_Affinity_ev	-2.986
PM7_Ionization_Energy_ev	10.423
PM7_Energy_Gap_ev	13.409
PM7_Global_Hardness_ev	6.7045
PM7_Global_Softness_ev	0.14915355358341412
PM7_Chemical_Potential_ev	-3.7185
PM7_Electronigativity_ev	3.7185
PM7_Back_Donation_Energy_ev	-1.676125
PM7_Electrophilicity_ev	1.0311911589231113
OPENEYE_Name	(3~{R})-5-methylhexan-3-ol
SMILES	CCC(CC(C)C)O
Canonical_SMILES	CC[C@H](CC(C)C)O
InChI	1/C7H16O/c1-4-7(8)5-6(2)3/h6-8H,4-5H2,1-3H3
InChI_3D	1S/C7H16O/c1-4-7(8)5-6(2)3/h6-8H,4-5H2,1-3H3/t7-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/E:(2,3)/rA:24cCCCCCCCOHHHHHHHHHHHHHHHH/rB:;;s1;;s2s3s5;s4s5;s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;/rC:;1,4,0;0,5,0;0,1,0;0,3,0;0,4,0;0,2,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;1,3.5,0;1,4.5,0;1.5,4,0;.5,5,0;-.5,5,0;0,5.5,0;.5,1,0;-.5,1,0;-.5,3,0;.5,3,0;-.5,4,0;-.5,2,0;1.25,1.567,0;
Duplicates	ChEBI179175_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179175_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179175_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179175_s0.sdf