CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178392 (94527)

Formula C₉H₂₀O

MW 144.26

InChIKey MJOKZMZDONULOD-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 4

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 -91.08867

PM7_Total_Energy_ev -1671.81499

PM7_Electronic_Energy_ev -9822.3233

PM7_Dipole_Debye 1.83518

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.288

PM7_LUMO_Energy_ev 3.005

PM7_COSMO_Area_square_ang 213.16

PM7_COSMO_Volue_cubic_ang 222.58

PM7_Electron_Affinity_ev -3.005

PM7_Ionization_Energy_ev 10.288

PM7_Energy_Gap_ev 13.293

PM7_Global_Hardness_ev 6.6465

PM7_Global_Softness_ev 0.1504551267584443

PM7_Chemical_Potential_ev -3.6415

PM7_Electronigativity_ev 3.6415

PM7_Back_Donation_Energy_ev -1.661625

PM7_Electrophilicity_ev 0.9975567780034604

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

SMILES CCCCC(C(C)CC)O

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

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

InChI_3D 1S/C9H20O/c1-4-6-7-9(10)8(3)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;s4;s6;s3s5;s7s8;s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;2,-5,0;3,-3,0;1,0,0;2,-4,0;2,0,0;2,-1,0;2,-3,0;2,-2,0;1,-2,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,-5,0;1.5,-5,0;2,-5.5,0;3,-2.5,0;3,-3.5,0;3.5,-3,0;1,.5,0;1,-.5,0;1.5,-4,0;2.5,-4,0;2,.5,0;2.5,0,0;1.5,-1,0;2.5,-1,0;1.5,-3,0;2.5,-2,0;.75,-1.567,0;

Duplicates ChEBI178392;ChEBI178393

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178392.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178392.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178392.sdf

Formula	C₉H₂₀O
MW	144.26
InChIKey	MJOKZMZDONULOD-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	4
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	-91.08867
PM7_Total_Energy_ev	-1671.81499
PM7_Electronic_Energy_ev	-9822.3233
PM7_Dipole_Debye	1.83518
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.288
PM7_LUMO_Energy_ev	3.005
PM7_COSMO_Area_square_ang	213.16
PM7_COSMO_Volue_cubic_ang	222.58
PM7_Electron_Affinity_ev	-3.005
PM7_Ionization_Energy_ev	10.288
PM7_Energy_Gap_ev	13.293
PM7_Global_Hardness_ev	6.6465
PM7_Global_Softness_ev	0.1504551267584443
PM7_Chemical_Potential_ev	-3.6415
PM7_Electronigativity_ev	3.6415
PM7_Back_Donation_Energy_ev	-1.661625
PM7_Electrophilicity_ev	0.9975567780034604
OPENEYE_Name	(3~{R},4~{R})-3-methyloctan-4-ol
SMILES	CCCCC(C(C)CC)O
Canonical_SMILES	CCCC[C@H]([C@@H](CC)C)O
InChI	1/C9H20O/c1-4-6-7-9(10)8(3)5-2/h8-10H,4-7H2,1-3H3
InChI_3D	1S/C9H20O/c1-4-6-7-9(10)8(3)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;s4;s6;s3s5;s7s8;s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;/rC:;2,-5,0;3,-3,0;1,0,0;2,-4,0;2,0,0;2,-1,0;2,-3,0;2,-2,0;1,-2,0;0,-.5,0;0,.5,0;-.5,0,0;2.5,-5,0;1.5,-5,0;2,-5.5,0;3,-2.5,0;3,-3.5,0;3.5,-3,0;1,.5,0;1,-.5,0;1.5,-4,0;2.5,-4,0;2,.5,0;2.5,0,0;1.5,-1,0;2.5,-1,0;1.5,-3,0;2.5,-2,0;.75,-1.567,0;
Duplicates	ChEBI178392;ChEBI178393
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178392.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178392.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178392.sdf