CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187668_s0 (102077)

Formula C₉H₂₀

MW 128.26

InChIKey AFTPEBDOGXRMNQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.79

logP 3.4687

PSA 0

MR 45.117

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.81539

PM7_Total_Energy_ev -1376.56101

PM7_Electronic_Energy_ev -8425.52772

PM7_Dipole_Debye 0.1043

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.8

PM7_LUMO_Energy_ev 3.972

PM7_COSMO_Area_square_ang 196.32

PM7_COSMO_Volue_cubic_ang 211.88

PM7_Electron_Affinity_ev -3.972

PM7_Ionization_Energy_ev 10.8

PM7_Energy_Gap_ev 14.772

PM7_Global_Hardness_ev 7.386

PM7_Global_Softness_ev 0.13539128080151638

PM7_Chemical_Potential_ev -3.414

PM7_Electronigativity_ev 3.414

PM7_Back_Donation_Energy_ev -1.8465

PM7_Electrophilicity_ev 0.7890194963444355

OPENEYE_Name (4~{R})-2,2,4-trimethylhexane

SMILES CCC(C)CC(C)(C)C

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

InChI 1/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3

InChI_3D 1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3/t8-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/E:(3,4,5)/rA:29cCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s2s6s7;s3s4s5s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;/rC:;2,-1,0;5,0,0;4,1,0;4,-1,0;1,0,0;3,0,0;2,0,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;5,-.5,0;5,.5,0;5.5,0,0;4.5,1,0;3.5,1,0;4,1.5,0;4.5,-1,0;3.5,-1,0;4,-1.5,0;1,.5,0;1,-.5,0;3,-.5,0;3,.5,0;2,.5,0;

Duplicates ChEBI187668_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187668_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187668_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187668_s0.sdf

Formula	C₉H₂₀
MW	128.26
InChIKey	AFTPEBDOGXRMNQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.79
logP	3.4687
PSA	0
MR	45.117
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.81539
PM7_Total_Energy_ev	-1376.56101
PM7_Electronic_Energy_ev	-8425.52772
PM7_Dipole_Debye	0.1043
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.8
PM7_LUMO_Energy_ev	3.972
PM7_COSMO_Area_square_ang	196.32
PM7_COSMO_Volue_cubic_ang	211.88
PM7_Electron_Affinity_ev	-3.972
PM7_Ionization_Energy_ev	10.8
PM7_Energy_Gap_ev	14.772
PM7_Global_Hardness_ev	7.386
PM7_Global_Softness_ev	0.13539128080151638
PM7_Chemical_Potential_ev	-3.414
PM7_Electronigativity_ev	3.414
PM7_Back_Donation_Energy_ev	-1.8465
PM7_Electrophilicity_ev	0.7890194963444355
OPENEYE_Name	(4~{R})-2,2,4-trimethylhexane
SMILES	CCC(C)CC(C)(C)C
Canonical_SMILES	CC[C@H](CC(C)(C)C)C
InChI	1/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3
InChI_3D	1S/C9H20/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3/t8-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/E:(3,4,5)/rA:29cCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s2s6s7;s3s4s5s7;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;/rC:;2,-1,0;5,0,0;4,1,0;4,-1,0;1,0,0;3,0,0;2,0,0;4,0,0;0,-.5,0;0,.5,0;-.5,0,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;5,-.5,0;5,.5,0;5.5,0,0;4.5,1,0;3.5,1,0;4,1.5,0;4.5,-1,0;3.5,-1,0;4,-1.5,0;1,.5,0;1,-.5,0;3,-.5,0;3,.5,0;2,.5,0;
Duplicates	ChEBI187668_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187668_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187668_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187668_s0.sdf