CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183305 (98128)

Formula C₁₁H₂₄

MW 156.31

InChIKey AZXGABNJUBNOHW-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 6

Unbranched_Chain 3

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 5.82

logP 4.2489

PSA 0

MR 54.991

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.81513

PM7_Total_Energy_ev -1676.48391

PM7_Electronic_Energy_ev -10887.8404

PM7_Dipole_Debye 0.06699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.779

PM7_LUMO_Energy_ev 3.927

PM7_COSMO_Area_square_ang 240.11

PM7_COSMO_Volue_cubic_ang 255.62

PM7_Electron_Affinity_ev -3.927

PM7_Ionization_Energy_ev 10.779

PM7_Energy_Gap_ev 14.706

PM7_Global_Hardness_ev 7.353

PM7_Global_Softness_ev 0.13599891200870393

PM7_Chemical_Potential_ev -3.426

PM7_Electronigativity_ev 3.426

PM7_Back_Donation_Energy_ev -1.83825

PM7_Electrophilicity_ev 0.7981419828641371

OPENEYE_Name 6-ethyl-2-methyl-octane

SMILES CCC(CC)CCCC(C)C

Canonical_SMILES CCC(CCCC(C)C)CC

InChI 1/C11H24/c1-5-11(6-2)9-7-8-10(3)4/h10-11H,5-9H2,1-4H3

InChI_3D 1S/C11H24/c1-5-11(6-2)9-7-8-10(3)4/h10-11H,5-9H2,1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(5,6)/rA:35nCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;;s7;s7;s3s4s8;s5s6s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-2,2,0;4,3,0;5,2,0;0,1,0;-1,2,0;2,2,0;3,2,0;1,2,0;4,2,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-2,1.5,0;-2,2.5,0;-2.5,2,0;3.5,3,0;4.5,3,0;4,3.5,0;5,1.5,0;5,2.5,0;5.5,2,0;-.5,1,0;.5,1,0;-1,2.5,0;-1,1.5,0;2,1.5,0;2,2.5,0;3,2.5,0;3,1.5,0;1,1.5,0;1,2.5,0;4,1.5,0;0,2.5,0;

Duplicates ChEBI183305

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183305.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183305.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183305.sdf

Formula	C₁₁H₂₄
MW	156.31
InChIKey	AZXGABNJUBNOHW-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	6
Unbranched_Chain	3
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	5.82
logP	4.2489
PSA	0
MR	54.991
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.81513
PM7_Total_Energy_ev	-1676.48391
PM7_Electronic_Energy_ev	-10887.8404
PM7_Dipole_Debye	0.06699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.779
PM7_LUMO_Energy_ev	3.927
PM7_COSMO_Area_square_ang	240.11
PM7_COSMO_Volue_cubic_ang	255.62
PM7_Electron_Affinity_ev	-3.927
PM7_Ionization_Energy_ev	10.779
PM7_Energy_Gap_ev	14.706
PM7_Global_Hardness_ev	7.353
PM7_Global_Softness_ev	0.13599891200870393
PM7_Chemical_Potential_ev	-3.426
PM7_Electronigativity_ev	3.426
PM7_Back_Donation_Energy_ev	-1.83825
PM7_Electrophilicity_ev	0.7981419828641371
OPENEYE_Name	6-ethyl-2-methyl-octane
SMILES	CCC(CC)CCCC(C)C
Canonical_SMILES	CCC(CCCC(C)C)CC
InChI	1/C11H24/c1-5-11(6-2)9-7-8-10(3)4/h10-11H,5-9H2,1-4H3
InChI_3D	1S/C11H24/c1-5-11(6-2)9-7-8-10(3)4/h10-11H,5-9H2,1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11/E:(1,2)(3,4)(5,6)/rA:35nCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;;s7;s7;s3s4s8;s5s6s9;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;/rC:;-2,2,0;4,3,0;5,2,0;0,1,0;-1,2,0;2,2,0;3,2,0;1,2,0;4,2,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-2,1.5,0;-2,2.5,0;-2.5,2,0;3.5,3,0;4.5,3,0;4,3.5,0;5,1.5,0;5,2.5,0;5.5,2,0;-.5,1,0;.5,1,0;-1,2.5,0;-1,1.5,0;2,1.5,0;2,2.5,0;3,2.5,0;3,1.5,0;1,1.5,0;1,2.5,0;4,1.5,0;0,2.5,0;
Duplicates	ChEBI183305
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183305.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183305.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183305.sdf