CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195405_s0 (108502)

Formula C₁₀H₂₂O

MW 158.28

InChIKey ICEQLCZWZXUUIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 7

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 3.83

logP 3.1178

PSA 20.23

MR 51.3458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.85557

PM7_Total_Energy_ev -1821.88327

PM7_Electronic_Energy_ev -10621.51107

PM7_Dipole_Debye 1.9246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.429

PM7_LUMO_Energy_ev 2.939

PM7_COSMO_Area_square_ang 242.57

PM7_COSMO_Volue_cubic_ang 243.46

PM7_Electron_Affinity_ev -2.939

PM7_Ionization_Energy_ev 10.429

PM7_Energy_Gap_ev 13.368

PM7_Global_Hardness_ev 6.684

PM7_Global_Softness_ev 0.14961101137043686

PM7_Chemical_Potential_ev -3.745

PM7_Electronigativity_ev 3.745

PM7_Back_Donation_Energy_ev -1.671

PM7_Electrophilicity_ev 1.0491490873728306

OPENEYE_Name (3~{R})-decan-3-ol

SMILES CCCCCCCC(CC)O

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

InChI 1/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3

InChI_3D 1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3/t10-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:33cCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s6;s7;s8;s4s9;s10;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-5,4,0;0,1,0;-4,4,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-3,5,0;.5,0,0;0,-.5,0;-.5,0,0;-5,3.5,0;-5,4.5,0;-5.5,4,0;-.5,1,0;.5,1,0;-4,4.5,0;-4,3.5,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,3.5,0;-3.433,5.25,0;

Duplicates ChEBI195405_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195405_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195405_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195405_s0.sdf

Formula	C₁₀H₂₂O
MW	158.28
InChIKey	ICEQLCZWZXUUIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	7
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	3.83
logP	3.1178
PSA	20.23
MR	51.3458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.85557
PM7_Total_Energy_ev	-1821.88327
PM7_Electronic_Energy_ev	-10621.51107
PM7_Dipole_Debye	1.9246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.429
PM7_LUMO_Energy_ev	2.939
PM7_COSMO_Area_square_ang	242.57
PM7_COSMO_Volue_cubic_ang	243.46
PM7_Electron_Affinity_ev	-2.939
PM7_Ionization_Energy_ev	10.429
PM7_Energy_Gap_ev	13.368
PM7_Global_Hardness_ev	6.684
PM7_Global_Softness_ev	0.14961101137043686
PM7_Chemical_Potential_ev	-3.745
PM7_Electronigativity_ev	3.745
PM7_Back_Donation_Energy_ev	-1.671
PM7_Electrophilicity_ev	1.0491490873728306
OPENEYE_Name	(3~{R})-decan-3-ol
SMILES	CCCCCCCC(CC)O
Canonical_SMILES	CCCCCCC[C@@H](CC)O
InChI	1/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3
InChI_3D	1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3/t10-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:33cCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s6;s7;s8;s4s9;s10;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-5,4,0;0,1,0;-4,4,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-3,5,0;.5,0,0;0,-.5,0;-.5,0,0;-5,3.5,0;-5,4.5,0;-5.5,4,0;-.5,1,0;.5,1,0;-4,4.5,0;-4,3.5,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,3.5,0;-3.433,5.25,0;
Duplicates	ChEBI195405_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195405_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195405_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195405_s0.sdf