CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41808 (13063)

Formula C₁₀H₂₂

MW 142.28

InChIKey DIOQZVSQGTUSAI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 5.75

logP 4.147

PSA 0

MR 50.184

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.63186

PM7_Total_Energy_ev -1526.64405

PM7_Electronic_Energy_ev -8889.44635

PM7_Dipole_Debye 0.0003

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.989

PM7_LUMO_Energy_ev 3.841

PM7_COSMO_Area_square_ang 236.04

PM7_COSMO_Volue_cubic_ang 231.27

PM7_Electron_Affinity_ev -3.841

PM7_Ionization_Energy_ev 10.989

PM7_Energy_Gap_ev 14.83

PM7_Global_Hardness_ev 7.415

PM7_Global_Softness_ev 0.13486176668914363

PM7_Chemical_Potential_ev -3.574

PM7_Electronigativity_ev 3.574

PM7_Back_Donation_Energy_ev -1.85375

PM7_Electrophilicity_ev 0.8613267700606878

OPENEYE_Name decane

SMILES CCCCCCCCCC

Canonical_SMILES CCCCCCCCCC

InChI 1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3

InChI_3D 1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:32nCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1,8,0;0,1,0;0,8,0;0,2,0;0,7,0;0,3,0;0,6,0;0,4,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,8.5,0;1,7.5,0;1.5,8,0;-.5,1,0;.5,1,0;-.5,8,0;0,8.5,0;-.5,2,0;.5,2,0;.5,7,0;-.5,7,0;-.5,3,0;.5,3,0;.5,6,0;-.5,6,0;-.5,4,0;.5,4,0;.5,5,0;-.5,5,0;

Duplicates ChEBI41808

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41808.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41808.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41808.sdf

Formula	C₁₀H₂₂
MW	142.28
InChIKey	DIOQZVSQGTUSAI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	5.75
logP	4.147
PSA	0
MR	50.184
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.63186
PM7_Total_Energy_ev	-1526.64405
PM7_Electronic_Energy_ev	-8889.44635
PM7_Dipole_Debye	0.0003
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.989
PM7_LUMO_Energy_ev	3.841
PM7_COSMO_Area_square_ang	236.04
PM7_COSMO_Volue_cubic_ang	231.27
PM7_Electron_Affinity_ev	-3.841
PM7_Ionization_Energy_ev	10.989
PM7_Energy_Gap_ev	14.83
PM7_Global_Hardness_ev	7.415
PM7_Global_Softness_ev	0.13486176668914363
PM7_Chemical_Potential_ev	-3.574
PM7_Electronigativity_ev	3.574
PM7_Back_Donation_Energy_ev	-1.85375
PM7_Electrophilicity_ev	0.8613267700606878
OPENEYE_Name	decane
SMILES	CCCCCCCCCC
Canonical_SMILES	CCCCCCCCCC
InChI	1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3
InChI_3D	1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:32nCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8s9;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1,8,0;0,1,0;0,8,0;0,2,0;0,7,0;0,3,0;0,6,0;0,4,0;0,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,8.5,0;1,7.5,0;1.5,8,0;-.5,1,0;.5,1,0;-.5,8,0;0,8.5,0;-.5,2,0;.5,2,0;.5,7,0;-.5,7,0;-.5,3,0;.5,3,0;.5,6,0;-.5,6,0;-.5,4,0;.5,4,0;.5,5,0;-.5,5,0;
Duplicates	ChEBI41808
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41808.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41808.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41808.sdf