CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178397_s0 (94530)

Formula C₉H₂₀O

MW 144.26

InChIKey MFYHIHFYDULUQP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 6

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 3.1

logP 2.5836

PSA 20.23

MR 46.5388

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.30255

PM7_Total_Energy_ev -1671.87999

PM7_Electronic_Energy_ev -9674.01541

PM7_Dipole_Debye 1.90052

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.425

PM7_LUMO_Energy_ev 2.949

PM7_COSMO_Area_square_ang 217.56

PM7_COSMO_Volue_cubic_ang 223.39

PM7_Electron_Affinity_ev -2.949

PM7_Ionization_Energy_ev 10.425

PM7_Energy_Gap_ev 13.374

PM7_Global_Hardness_ev 6.687

PM7_Global_Softness_ev 0.14954389113204725

PM7_Chemical_Potential_ev -3.738

PM7_Electronigativity_ev 3.738

PM7_Back_Donation_Energy_ev -1.67175

PM7_Electrophilicity_ev 1.0447617765814265

OPENEYE_Name (3~{R},6~{R})-6-methyloctan-3-ol

SMILES CCC(C)CCC(CC)O

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

InChI 1/C9H20O/c1-4-8(3)6-7-9(10)5-2/h8-10H,4-7H2,1-3H3

InChI_3D 1S/C9H20O/c1-4-8(3)6-7-9(10)5-2/h8-10H,4-7H2,1-3H3/t8-,9-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/rA:30cCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;s3s4s6;s5s7;s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;6,1,0;2,-1,0;1,0,0;6,0,0;3,0,0;4,0,0;2,0,0;5,0,0;5,-1,0;0,-.5,0;0,.5,0;-.5,0,0;6.5,1,0;5.5,1,0;6,1.5,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;1,.5,0;1,-.5,0;6,-.5,0;6.5,0,0;3,-.5,0;3,.5,0;4,.5,0;4,-.5,0;2,.5,0;5,.5,0;5.433,-1.25,0;

Duplicates ChEBI178397_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178397_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178397_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178397_s0.sdf

Formula	C₉H₂₀O
MW	144.26
InChIKey	MFYHIHFYDULUQP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	6
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	3.1
logP	2.5836
PSA	20.23
MR	46.5388
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.30255
PM7_Total_Energy_ev	-1671.87999
PM7_Electronic_Energy_ev	-9674.01541
PM7_Dipole_Debye	1.90052
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.425
PM7_LUMO_Energy_ev	2.949
PM7_COSMO_Area_square_ang	217.56
PM7_COSMO_Volue_cubic_ang	223.39
PM7_Electron_Affinity_ev	-2.949
PM7_Ionization_Energy_ev	10.425
PM7_Energy_Gap_ev	13.374
PM7_Global_Hardness_ev	6.687
PM7_Global_Softness_ev	0.14954389113204725
PM7_Chemical_Potential_ev	-3.738
PM7_Electronigativity_ev	3.738
PM7_Back_Donation_Energy_ev	-1.67175
PM7_Electrophilicity_ev	1.0447617765814265
OPENEYE_Name	(3~{R},6~{R})-6-methyloctan-3-ol
SMILES	CCC(C)CCC(CC)O
Canonical_SMILES	CC[C@H](CC[C@@H](CC)O)C
InChI	1/C9H20O/c1-4-8(3)6-7-9(10)5-2/h8-10H,4-7H2,1-3H3
InChI_3D	1S/C9H20O/c1-4-8(3)6-7-9(10)5-2/h8-10H,4-7H2,1-3H3/t8-,9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/rA:30cCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;;s6;s3s4s6;s5s7;s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;6,1,0;2,-1,0;1,0,0;6,0,0;3,0,0;4,0,0;2,0,0;5,0,0;5,-1,0;0,-.5,0;0,.5,0;-.5,0,0;6.5,1,0;5.5,1,0;6,1.5,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;1,.5,0;1,-.5,0;6,-.5,0;6.5,0,0;3,-.5,0;3,.5,0;4,.5,0;4,-.5,0;2,.5,0;5,.5,0;5.433,-1.25,0;
Duplicates	ChEBI178397_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178397_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178397_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178397_s0.sdf