CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187733_s0 (102137)

Formula C₁₁H₂₄

MW 156.31

InChIKey JJRUZTXRDDMYGM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 1

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 6.06

logP 4.393

PSA 0

MR 54.991

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.43674

PM7_Total_Energy_ev -1676.53706

PM7_Electronic_Energy_ev -10469.69257

PM7_Dipole_Debye 0.06002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.839

PM7_LUMO_Energy_ev 3.883

PM7_COSMO_Area_square_ang 248.2

PM7_COSMO_Volue_cubic_ang 253.8

PM7_Electron_Affinity_ev -3.883

PM7_Ionization_Energy_ev 10.839

PM7_Energy_Gap_ev 14.722

PM7_Global_Hardness_ev 7.361

PM7_Global_Softness_ev 0.13585110718652357

PM7_Chemical_Potential_ev -3.478

PM7_Electronigativity_ev 3.478

PM7_Back_Donation_Energy_ev -1.84025

PM7_Electrophilicity_ev 0.8216603722320337

OPENEYE_Name (3~{R})-3-methyldecane

SMILES CCCCCCCC(C)CC

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

InChI 1/C11H24/c1-4-6-7-8-9-10-11(3)5-2/h11H,4-10H2,1-3H3

InChI_3D 1S/C11H24/c1-4-6-7-8-9-10-11(3)5-2/h11H,4-10H2,1-3H3/t11-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:35cCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s3s5s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;8,-1,0;7,1,0;1,0,0;8,0,0;2,0,0;3,0,0;4,0,0;5,0,0;6,0,0;7,0,0;0,-.5,0;0,.5,0;-.5,0,0;8.5,-1,0;7.5,-1,0;8,-1.5,0;6.5,1,0;7.5,1,0;7,1.5,0;1,.5,0;1,-.5,0;8,.5,0;8.5,0,0;2,-.5,0;2,.5,0;3,-.5,0;3,.5,0;4,-.5,0;4,.5,0;5,.5,0;5,-.5,0;6,.5,0;6,-.5,0;7,-.5,0;

Duplicates ChEBI187733_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187733_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187733_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187733_s0.sdf

Formula	C₁₁H₂₄
MW	156.31
InChIKey	JJRUZTXRDDMYGM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	1
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	6.06
logP	4.393
PSA	0
MR	54.991
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.43674
PM7_Total_Energy_ev	-1676.53706
PM7_Electronic_Energy_ev	-10469.69257
PM7_Dipole_Debye	0.06002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.839
PM7_LUMO_Energy_ev	3.883
PM7_COSMO_Area_square_ang	248.2
PM7_COSMO_Volue_cubic_ang	253.8
PM7_Electron_Affinity_ev	-3.883
PM7_Ionization_Energy_ev	10.839
PM7_Energy_Gap_ev	14.722
PM7_Global_Hardness_ev	7.361
PM7_Global_Softness_ev	0.13585110718652357
PM7_Chemical_Potential_ev	-3.478
PM7_Electronigativity_ev	3.478
PM7_Back_Donation_Energy_ev	-1.84025
PM7_Electrophilicity_ev	0.8216603722320337
OPENEYE_Name	(3~{R})-3-methyldecane
SMILES	CCCCCCCC(C)CC
Canonical_SMILES	CCCCCCC[C@@H](CC)C
InChI	1/C11H24/c1-4-6-7-8-9-10-11(3)5-2/h11H,4-10H2,1-3H3
InChI_3D	1S/C11H24/c1-4-6-7-8-9-10-11(3)5-2/h11H,4-10H2,1-3H3/t11-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/rA:35cCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s3s5s10;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;/rC:;8,-1,0;7,1,0;1,0,0;8,0,0;2,0,0;3,0,0;4,0,0;5,0,0;6,0,0;7,0,0;0,-.5,0;0,.5,0;-.5,0,0;8.5,-1,0;7.5,-1,0;8,-1.5,0;6.5,1,0;7.5,1,0;7,1.5,0;1,.5,0;1,-.5,0;8,.5,0;8.5,0,0;2,-.5,0;2,.5,0;3,-.5,0;3,.5,0;4,-.5,0;4,.5,0;5,.5,0;5,-.5,0;6,.5,0;6,-.5,0;7,-.5,0;
Duplicates	ChEBI187733_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187733_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187733_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187733_s0.sdf