CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186745_s0 (101241)

Formula C₈H₁₈O

MW 130.23

InChIKey MNBIBGDICHMQFN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 5

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 2.6

logP 2.1935

PSA 20.23

MR 41.7318

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.97587

PM7_Total_Energy_ev -1521.95656

PM7_Electronic_Energy_ev -8303.58351

PM7_Dipole_Debye 1.95873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.381

PM7_LUMO_Energy_ev 2.964

PM7_COSMO_Area_square_ang 199.1

PM7_COSMO_Volue_cubic_ang 200.84

PM7_Electron_Affinity_ev -2.964

PM7_Ionization_Energy_ev 10.381

PM7_Energy_Gap_ev 13.345

PM7_Global_Hardness_ev 6.6725

PM7_Global_Softness_ev 0.14986886474334957

PM7_Chemical_Potential_ev -3.7085

PM7_Electronigativity_ev 3.7085

PM7_Back_Donation_Energy_ev -1.668125

PM7_Electrophilicity_ev 1.030571168977145

OPENEYE_Name (3~{R})-6-methylheptan-3-ol

SMILES CCC(CCC(C)C)O

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

InChI 1/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3

InChI_3D 1S/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3/t8-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(2,3)/rA:27cCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s2s3s5;s4s6;s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;/rC:;5,-1,0;5,1,0;1,0,0;4,0,0;3,0,0;5,0,0;2,0,0;2,1,0;0,-.5,0;0,.5,0;-.5,0,0;5.5,-1,0;4.5,-1,0;5,-1.5,0;5.5,1,0;4.5,1,0;5,1.5,0;1,.5,0;1,-.5,0;4,-.5,0;4,.5,0;3,-.5,0;3,.5,0;5.5,0,0;2,-.5,0;1.567,1.25,0;

Duplicates ChEBI186745_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186745_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186745_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186745_s0.sdf

Formula	C₈H₁₈O
MW	130.23
InChIKey	MNBIBGDICHMQFN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	5
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	2.6
logP	2.1935
PSA	20.23
MR	41.7318
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.97587
PM7_Total_Energy_ev	-1521.95656
PM7_Electronic_Energy_ev	-8303.58351
PM7_Dipole_Debye	1.95873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.381
PM7_LUMO_Energy_ev	2.964
PM7_COSMO_Area_square_ang	199.1
PM7_COSMO_Volue_cubic_ang	200.84
PM7_Electron_Affinity_ev	-2.964
PM7_Ionization_Energy_ev	10.381
PM7_Energy_Gap_ev	13.345
PM7_Global_Hardness_ev	6.6725
PM7_Global_Softness_ev	0.14986886474334957
PM7_Chemical_Potential_ev	-3.7085
PM7_Electronigativity_ev	3.7085
PM7_Back_Donation_Energy_ev	-1.668125
PM7_Electrophilicity_ev	1.030571168977145
OPENEYE_Name	(3~{R})-6-methylheptan-3-ol
SMILES	CCC(CCC(C)C)O
Canonical_SMILES	CC[C@H](CCC(C)C)O
InChI	1/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3
InChI_3D	1S/C8H18O/c1-4-8(9)6-5-7(2)3/h7-9H,4-6H2,1-3H3/t8-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(2,3)/rA:27cCCCCCCCCOHHHHHHHHHHHHHHHHHH/rB:;;s1;;s5;s2s3s5;s4s6;s8;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;/rC:;5,-1,0;5,1,0;1,0,0;4,0,0;3,0,0;5,0,0;2,0,0;2,1,0;0,-.5,0;0,.5,0;-.5,0,0;5.5,-1,0;4.5,-1,0;5,-1.5,0;5.5,1,0;4.5,1,0;5,1.5,0;1,.5,0;1,-.5,0;4,-.5,0;4,.5,0;3,-.5,0;3,.5,0;5.5,0,0;2,-.5,0;1.567,1.25,0;
Duplicates	ChEBI186745_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186745_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186745_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186745_s0.sdf