CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179174_s0 (95215)

Formula C₇H₁₆O

MW 116.2

InChIKey IRLSKJITMWPWNY-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 3

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 -82.35684

PM7_Total_Energy_ev -1371.97008

PM7_Electronic_Energy_ev -7084.98719

PM7_Dipole_Debye 1.91042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.462

PM7_LUMO_Energy_ev 2.935

PM7_COSMO_Area_square_ang 177.9

PM7_COSMO_Volue_cubic_ang 178.01

PM7_Electron_Affinity_ev -2.935

PM7_Ionization_Energy_ev 10.462

PM7_Energy_Gap_ev 13.397

PM7_Global_Hardness_ev 6.6985

PM7_Global_Softness_ev 0.14928715384041202

PM7_Chemical_Potential_ev -3.7635

PM7_Electronigativity_ev 3.7635

PM7_Back_Donation_Energy_ev -1.674625

PM7_Electrophilicity_ev 1.0572465663954618

OPENEYE_Name (2~{R},3~{R})-3-methylhexan-2-ol

SMILES CCCC(C)C(C)O

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

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

InChI_3D 1S/C7H16O/c1-4-5-6(2)7(3)8/h6-8H,4-5H2,1-3H3/t6-,7-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:24cCCCCCCCOHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s3s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;/rC:;3,1,0;4,-1,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,1,0;3.5,1,0;3,1.5,0;4.5,-1,0;3.5,-1,0;4,-1.5,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;3,-.5,0;4,.5,0;5.25,.433,0;

Duplicates ChEBI179174_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179174_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179174_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179174_s0.sdf

Formula	C₇H₁₆O
MW	116.2
InChIKey	IRLSKJITMWPWNY-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	3
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	-82.35684
PM7_Total_Energy_ev	-1371.97008
PM7_Electronic_Energy_ev	-7084.98719
PM7_Dipole_Debye	1.91042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.462
PM7_LUMO_Energy_ev	2.935
PM7_COSMO_Area_square_ang	177.9
PM7_COSMO_Volue_cubic_ang	178.01
PM7_Electron_Affinity_ev	-2.935
PM7_Ionization_Energy_ev	10.462
PM7_Energy_Gap_ev	13.397
PM7_Global_Hardness_ev	6.6985
PM7_Global_Softness_ev	0.14928715384041202
PM7_Chemical_Potential_ev	-3.7635
PM7_Electronigativity_ev	3.7635
PM7_Back_Donation_Energy_ev	-1.674625
PM7_Electrophilicity_ev	1.0572465663954618
OPENEYE_Name	(2~{R},3~{R})-3-methylhexan-2-ol
SMILES	CCCC(C)C(C)O
Canonical_SMILES	CCC[C@H]([C@H](O)C)C
InChI	1/C7H16O/c1-4-5-6(2)7(3)8/h6-8H,4-5H2,1-3H3
InChI_3D	1S/C7H16O/c1-4-5-6(2)7(3)8/h6-8H,4-5H2,1-3H3/t6-,7-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:24cCCCCCCCOHHHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s3s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s8;/rC:;3,1,0;4,-1,0;1,0,0;2,0,0;3,0,0;4,0,0;5,0,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,1,0;3.5,1,0;3,1.5,0;4.5,-1,0;3.5,-1,0;4,-1.5,0;1,.5,0;1,-.5,0;2,-.5,0;2,.5,0;3,-.5,0;4,.5,0;5.25,.433,0;
Duplicates	ChEBI179174_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179174_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179174_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179174_s0.sdf