CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178388_s0 (94525)

Formula C₉H₂₀O

MW 144.26

InChIKey BODRLKRKPXBDBN-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 5

Unbranched_Chain 3

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 2.89

logP 2.4411

PSA 20.23

MR 46.2788

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.43542

PM7_Total_Energy_ev -1671.69364

PM7_Electronic_Energy_ev -9890.62237

PM7_Dipole_Debye 1.9289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.467

PM7_LUMO_Energy_ev 2.878

PM7_COSMO_Area_square_ang 207.38

PM7_COSMO_Volue_cubic_ang 223.2

PM7_Electron_Affinity_ev -2.878

PM7_Ionization_Energy_ev 10.467

PM7_Energy_Gap_ev 13.345

PM7_Global_Hardness_ev 6.6725

PM7_Global_Softness_ev 0.14986886474334957

PM7_Chemical_Potential_ev -3.7945

PM7_Electronigativity_ev 3.7945

PM7_Back_Donation_Energy_ev -1.668125

PM7_Electrophilicity_ev 1.0789232109404272

OPENEYE_Name (3~{R})-3,5,5-trimethylhexan-1-ol

SMILES CC(CCO)CC(C)(C)C

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

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

InChI_3D 1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3/t8-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,10/E:(2,3,4)/rA:30cCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s5s6;s2s3s4s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;3,1,0;2,0,0;2,2,0;0,2,0;1,1,0;0,3,0;0,1,0;2,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;3,.5,0;3.5,1,0;3,1.5,0;2.5,0,0;2,-.5,0;1.5,0,0;1.5,2,0;2.5,2,0;2,2.5,0;.5,2,0;-.5,2,0;1,1.5,0;1,.5,0;-.5,3,0;.5,3,0;-.5,1,0;-.433,4.25,0;

Duplicates ChEBI178388_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178388_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178388_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178388_s0.sdf

Formula	C₉H₂₀O
MW	144.26
InChIKey	BODRLKRKPXBDBN-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	5
Unbranched_Chain	3
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	2.89
logP	2.4411
PSA	20.23
MR	46.2788
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.43542
PM7_Total_Energy_ev	-1671.69364
PM7_Electronic_Energy_ev	-9890.62237
PM7_Dipole_Debye	1.9289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.467
PM7_LUMO_Energy_ev	2.878
PM7_COSMO_Area_square_ang	207.38
PM7_COSMO_Volue_cubic_ang	223.2
PM7_Electron_Affinity_ev	-2.878
PM7_Ionization_Energy_ev	10.467
PM7_Energy_Gap_ev	13.345
PM7_Global_Hardness_ev	6.6725
PM7_Global_Softness_ev	0.14986886474334957
PM7_Chemical_Potential_ev	-3.7945
PM7_Electronigativity_ev	3.7945
PM7_Back_Donation_Energy_ev	-1.668125
PM7_Electrophilicity_ev	1.0789232109404272
OPENEYE_Name	(3~{R})-3,5,5-trimethylhexan-1-ol
SMILES	CC(CCO)CC(C)(C)C
Canonical_SMILES	OCC[C@@H](CC(C)(C)C)C
InChI	1/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
InChI_3D	1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3/t8-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,10/E:(2,3,4)/rA:30cCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s1s5s6;s2s3s4s6;s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;/rC:;3,1,0;2,0,0;2,2,0;0,2,0;1,1,0;0,3,0;0,1,0;2,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;3,.5,0;3.5,1,0;3,1.5,0;2.5,0,0;2,-.5,0;1.5,0,0;1.5,2,0;2.5,2,0;2,2.5,0;.5,2,0;-.5,2,0;1,1.5,0;1,.5,0;-.5,3,0;.5,3,0;-.5,1,0;-.433,4.25,0;
Duplicates	ChEBI178388_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178388_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178388_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178388_s0.sdf