CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179172 (95214)

Formula C₇H₁₆O

MW 116.2

InChIKey NZPGYIBESMMUFU-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 2

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 -81.9755

PM7_Total_Energy_ev -1371.94419

PM7_Electronic_Energy_ev -7228.08966

PM7_Dipole_Debye 1.90212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.309

PM7_LUMO_Energy_ev 3.023

PM7_COSMO_Area_square_ang 174.01

PM7_COSMO_Volue_cubic_ang 178.88

PM7_Electron_Affinity_ev -3.023

PM7_Ionization_Energy_ev 10.309

PM7_Energy_Gap_ev 13.332

PM7_Global_Hardness_ev 6.666

PM7_Global_Softness_ev 0.15001500150015

PM7_Chemical_Potential_ev -3.643

PM7_Electronigativity_ev 3.643

PM7_Back_Donation_Energy_ev -1.6665

PM7_Electrophilicity_ev 0.9954582208220822

OPENEYE_Name (3~{R},4~{S})-4-methylhexan-3-ol

SMILES CCC(C)C(CC)O

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

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

InChI_3D 1S/C7H16O/c1-4-6(3)7(8)5-2/h6-8H,4-5H2,1-3H3/t6-,7+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:24cCCCCCCCOHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s5s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;/rC:;4,-1,0;2,-1,0;1,0,0;4,0,0;2,0,0;3,0,0;3,1,0;0,-.5,0;0,.5,0;-.5,0,0;3.5,-1,0;4.5,-1,0;4,-1.5,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;1,.5,0;1,-.5,0;4,.5,0;4.5,0,0;2,.5,0;3,-.5,0;3.433,1.25,0;

Duplicates ChEBI179172;ChEBI179173

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179172.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179172.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179172.sdf

Formula	C₇H₁₆O
MW	116.2
InChIKey	NZPGYIBESMMUFU-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	2
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	-81.9755
PM7_Total_Energy_ev	-1371.94419
PM7_Electronic_Energy_ev	-7228.08966
PM7_Dipole_Debye	1.90212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.309
PM7_LUMO_Energy_ev	3.023
PM7_COSMO_Area_square_ang	174.01
PM7_COSMO_Volue_cubic_ang	178.88
PM7_Electron_Affinity_ev	-3.023
PM7_Ionization_Energy_ev	10.309
PM7_Energy_Gap_ev	13.332
PM7_Global_Hardness_ev	6.666
PM7_Global_Softness_ev	0.15001500150015
PM7_Chemical_Potential_ev	-3.643
PM7_Electronigativity_ev	3.643
PM7_Back_Donation_Energy_ev	-1.6665
PM7_Electrophilicity_ev	0.9954582208220822
OPENEYE_Name	(3~{R},4~{S})-4-methylhexan-3-ol
SMILES	CCC(C)C(CC)O
Canonical_SMILES	CC[C@H]([C@H](CC)C)O
InChI	1/C7H16O/c1-4-6(3)7(8)5-2/h6-8H,4-5H2,1-3H3
InChI_3D	1S/C7H16O/c1-4-6(3)7(8)5-2/h6-8H,4-5H2,1-3H3/t6-,7+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:24cCCCCCCCOHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s5s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;/rC:;4,-1,0;2,-1,0;1,0,0;4,0,0;2,0,0;3,0,0;3,1,0;0,-.5,0;0,.5,0;-.5,0,0;3.5,-1,0;4.5,-1,0;4,-1.5,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;1,.5,0;1,-.5,0;4,.5,0;4.5,0,0;2,.5,0;3,-.5,0;3.433,1.25,0;
Duplicates	ChEBI179172;ChEBI179173
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179172.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179172.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179172.sdf