CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178389 (94526)

Formula C₉H₂₀O

MW 144.26

InChIKey HXQPUEQDBSPXTE-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 1

Chiral_Centers 0

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 2.86

logP 2.4395

PSA 20.23

MR 46.5388

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.58226

PM7_Total_Energy_ev -1671.92081

PM7_Electronic_Energy_ev -9886.19459

PM7_Dipole_Debye 1.98956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.308

PM7_LUMO_Energy_ev 2.987

PM7_COSMO_Area_square_ang 212.24

PM7_COSMO_Volue_cubic_ang 224.4

PM7_Electron_Affinity_ev -2.987

PM7_Ionization_Energy_ev 10.308

PM7_Energy_Gap_ev 13.295

PM7_Global_Hardness_ev 6.6475

PM7_Global_Softness_ev 0.15043249341857842

PM7_Chemical_Potential_ev -3.6605

PM7_Electronigativity_ev 3.6605

PM7_Back_Donation_Energy_ev -1.661875

PM7_Electrophilicity_ev 1.0078420646859723

OPENEYE_Name 2,6-dimethylheptan-4-ol

SMILES CC(C)CC(CC(C)C)O

Canonical_SMILES OC(CC(C)C)CC(C)C

InChI 1/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3

InChI_3D 1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4)(5,6)(7,8)/rA:30nCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s5;s3s4s6;s5s6;s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;-1,1,0;4,2,0;5,1,0;1,1,0;3,1,0;0,1,0;4,1,0;2,1,0;2,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;4.5,2,0;3.5,2,0;4,2.5,0;5,.5,0;5,1.5,0;5.5,1,0;1,.5,0;1,1.5,0;3,.5,0;3,1.5,0;0,1.5,0;4,.5,0;2,.5,0;1.567,2.25,0;

Duplicates ChEBI178389

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178389.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178389.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178389.sdf

Formula	C₉H₂₀O
MW	144.26
InChIKey	HXQPUEQDBSPXTE-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	1
Chiral_Centers	0
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	2.86
logP	2.4395
PSA	20.23
MR	46.5388
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.58226
PM7_Total_Energy_ev	-1671.92081
PM7_Electronic_Energy_ev	-9886.19459
PM7_Dipole_Debye	1.98956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.308
PM7_LUMO_Energy_ev	2.987
PM7_COSMO_Area_square_ang	212.24
PM7_COSMO_Volue_cubic_ang	224.4
PM7_Electron_Affinity_ev	-2.987
PM7_Ionization_Energy_ev	10.308
PM7_Energy_Gap_ev	13.295
PM7_Global_Hardness_ev	6.6475
PM7_Global_Softness_ev	0.15043249341857842
PM7_Chemical_Potential_ev	-3.6605
PM7_Electronigativity_ev	3.6605
PM7_Back_Donation_Energy_ev	-1.661875
PM7_Electrophilicity_ev	1.0078420646859723
OPENEYE_Name	2,6-dimethylheptan-4-ol
SMILES	CC(C)CC(CC(C)C)O
Canonical_SMILES	OC(CC(C)C)CC(C)C
InChI	1/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3
InChI_3D	1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4)(5,6)(7,8)/rA:30nCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2s5;s3s4s6;s5s6;s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;/rC:;-1,1,0;4,2,0;5,1,0;1,1,0;3,1,0;0,1,0;4,1,0;2,1,0;2,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;4.5,2,0;3.5,2,0;4,2.5,0;5,.5,0;5,1.5,0;5.5,1,0;1,.5,0;1,1.5,0;3,.5,0;3,1.5,0;0,1.5,0;4,.5,0;2,.5,0;1.567,2.25,0;
Duplicates	ChEBI178389
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178389.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178389.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178389.sdf