CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188348 (102688)

Formula C₉H₂₀O

MW 144.26

InChIKey QDTDKYHPHANITQ-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 7

Unbranched_Chain 7

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 3.06

logP 2.5852

PSA 20.23

MR 46.5388

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.09465

PM7_Total_Energy_ev -1671.80545

PM7_Electronic_Energy_ev -9206.98314

PM7_Dipole_Debye 1.88546

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.519

PM7_LUMO_Energy_ev 2.873

PM7_COSMO_Area_square_ang 223.5

PM7_COSMO_Volue_cubic_ang 222.54

PM7_Electron_Affinity_ev -2.873

PM7_Ionization_Energy_ev 10.519

PM7_Energy_Gap_ev 13.392

PM7_Global_Hardness_ev 6.696

PM7_Global_Softness_ev 0.14934289127837516

PM7_Chemical_Potential_ev -3.823

PM7_Electronigativity_ev 3.823

PM7_Back_Donation_Energy_ev -1.674

PM7_Electrophilicity_ev 1.0913477449223417

OPENEYE_Name 7-methyloctan-1-ol

SMILES CC(C)CCCCCCO

Canonical_SMILES OCCCCCCC(C)C

InChI 1/C9H20O/c1-9(2)7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3

InChI_3D 1S/C9H20O/c1-9(2)7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)/rA:30nCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;1,1,0;0,4,0;0,5,0;0,3,0;0,6,0;0,2,0;0,7,0;0,1,0;0,8,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,4,0;-.5,4,0;-.5,5,0;.5,5,0;.5,3,0;-.5,3,0;-.5,6,0;.5,6,0;.5,2,0;-.5,2,0;-.5,7,0;.5,7,0;-.5,1,0;-.433,8.25,0;

Duplicates ChEBI188348

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188348.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188348.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188348.sdf

Formula	C₉H₂₀O
MW	144.26
InChIKey	QDTDKYHPHANITQ-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	7
Unbranched_Chain	7
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	3.06
logP	2.5852
PSA	20.23
MR	46.5388
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.09465
PM7_Total_Energy_ev	-1671.80545
PM7_Electronic_Energy_ev	-9206.98314
PM7_Dipole_Debye	1.88546
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.519
PM7_LUMO_Energy_ev	2.873
PM7_COSMO_Area_square_ang	223.5
PM7_COSMO_Volue_cubic_ang	222.54
PM7_Electron_Affinity_ev	-2.873
PM7_Ionization_Energy_ev	10.519
PM7_Energy_Gap_ev	13.392
PM7_Global_Hardness_ev	6.696
PM7_Global_Softness_ev	0.14934289127837516
PM7_Chemical_Potential_ev	-3.823
PM7_Electronigativity_ev	3.823
PM7_Back_Donation_Energy_ev	-1.674
PM7_Electrophilicity_ev	1.0913477449223417
OPENEYE_Name	7-methyloctan-1-ol
SMILES	CC(C)CCCCCCO
Canonical_SMILES	OCCCCCCC(C)C
InChI	1/C9H20O/c1-9(2)7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3
InChI_3D	1S/C9H20O/c1-9(2)7-5-3-4-6-8-10/h9-10H,3-8H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)/rA:30nCCCCCCCCCOHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s2s7;s8;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;/rC:;1,1,0;0,4,0;0,5,0;0,3,0;0,6,0;0,2,0;0,7,0;0,1,0;0,8,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;.5,4,0;-.5,4,0;-.5,5,0;.5,5,0;.5,3,0;-.5,3,0;-.5,6,0;.5,6,0;.5,2,0;-.5,2,0;-.5,7,0;.5,7,0;-.5,1,0;-.433,8.25,0;
Duplicates	ChEBI188348
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188348.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188348.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188348.sdf