CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI48937_s0 (14115)

Formula C₂₀H₄₂

MW 282.55

InChIKey GGYKPYDKXLHNTI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

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 10.29

logP 7.4716

PSA 0

MR 98.254

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.08524

PM7_Total_Energy_ev -3026.06482

PM7_Electronic_Energy_ev -27305.98989

PM7_Dipole_Debye 0.15416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.648

PM7_LUMO_Energy_ev 3.915

PM7_COSMO_Area_square_ang 377.83

PM7_COSMO_Volue_cubic_ang 467.04

PM7_Electron_Affinity_ev -3.915

PM7_Ionization_Energy_ev 10.648

PM7_Energy_Gap_ev 14.563

PM7_Global_Hardness_ev 7.2815

PM7_Global_Softness_ev 0.13733434045183

PM7_Chemical_Potential_ev -3.3665

PM7_Electronigativity_ev 3.3665

PM7_Back_Donation_Energy_ev -1.820375

PM7_Electrophilicity_ev 0.7782271681658999

OPENEYE_Name (6~{S},10~{R},14~{S})-2,6,10,14-tetramethylhexadecane

SMILES CCC(C)CCCC(C)CCCC(C)CCCC(C)C

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

InChI 1/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3

InChI_3D 1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3/t18-,19-,20+/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;;;s8;s9;s8;s9;s10;s10;s2s3s11;s4s7s12;s5s13s15;s6s14s16;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;-2,-7,0;-3,-8,0;2,1,0;2,-9,0;3,-4,0;1,0,0;0,-8,0;2,-2,0;2,-6,0;-1,-8,0;2,-1,0;1,-8,0;2,-3,0;2,-7,0;2,-5,0;-2,-8,0;2,0,0;2,-8,0;2,-4,0;0,-.5,0;0,.5,0;-.5,0,0;-2.5,-7,0;-1.5,-7,0;-2,-6.5,0;-3,-7.5,0;-3,-8.5,0;-3.5,-8,0;1.5,1,0;2.5,1,0;2,1.5,0;1.5,-9,0;2.5,-9,0;2,-9.5,0;3,-4.5,0;3,-3.5,0;3.5,-4,0;1,.5,0;1,-.5,0;0,-7.5,0;0,-8.5,0;1.5,-2,0;2.5,-2,0;2.5,-6,0;1.5,-6,0;-1,-7.5,0;-1,-8.5,0;2.5,-1,0;1.5,-1,0;1,-8.5,0;1,-7.5,0;1.5,-3,0;2.5,-3,0;1.5,-7,0;2.5,-7,0;2.5,-5,0;1.5,-5,0;-2,-8.5,0;2.5,0,0;2.5,-8,0;1.5,-4,0;

Duplicates ChEBI48937_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48937_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48937_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48937_s0.sdf

Formula	C₂₀H₄₂
MW	282.55
InChIKey	GGYKPYDKXLHNTI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
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	10.29
logP	7.4716
PSA	0
MR	98.254
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.08524
PM7_Total_Energy_ev	-3026.06482
PM7_Electronic_Energy_ev	-27305.98989
PM7_Dipole_Debye	0.15416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.648
PM7_LUMO_Energy_ev	3.915
PM7_COSMO_Area_square_ang	377.83
PM7_COSMO_Volue_cubic_ang	467.04
PM7_Electron_Affinity_ev	-3.915
PM7_Ionization_Energy_ev	10.648
PM7_Energy_Gap_ev	14.563
PM7_Global_Hardness_ev	7.2815
PM7_Global_Softness_ev	0.13733434045183
PM7_Chemical_Potential_ev	-3.3665
PM7_Electronigativity_ev	3.3665
PM7_Back_Donation_Energy_ev	-1.820375
PM7_Electrophilicity_ev	0.7782271681658999
OPENEYE_Name	(6~{S},10~{R},14~{S})-2,6,10,14-tetramethylhexadecane
SMILES	CCC(C)CCCC(C)CCCC(C)CCCC(C)C
Canonical_SMILES	CC[C@@H](CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C
InChI	1/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3
InChI_3D	1S/C20H42/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h17-20H,7-16H2,1-6H3/t18-,19-,20+/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;;;;s8;s9;s8;s9;s10;s10;s2s3s11;s4s7s12;s5s13s15;s6s14s16;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;/rC:;-2,-7,0;-3,-8,0;2,1,0;2,-9,0;3,-4,0;1,0,0;0,-8,0;2,-2,0;2,-6,0;-1,-8,0;2,-1,0;1,-8,0;2,-3,0;2,-7,0;2,-5,0;-2,-8,0;2,0,0;2,-8,0;2,-4,0;0,-.5,0;0,.5,0;-.5,0,0;-2.5,-7,0;-1.5,-7,0;-2,-6.5,0;-3,-7.5,0;-3,-8.5,0;-3.5,-8,0;1.5,1,0;2.5,1,0;2,1.5,0;1.5,-9,0;2.5,-9,0;2,-9.5,0;3,-4.5,0;3,-3.5,0;3.5,-4,0;1,.5,0;1,-.5,0;0,-7.5,0;0,-8.5,0;1.5,-2,0;2.5,-2,0;2.5,-6,0;1.5,-6,0;-1,-7.5,0;-1,-8.5,0;2.5,-1,0;1.5,-1,0;1,-8.5,0;1,-7.5,0;1.5,-3,0;2.5,-3,0;1.5,-7,0;2.5,-7,0;2.5,-5,0;1.5,-5,0;-2,-8.5,0;2.5,0,0;2.5,-8,0;1.5,-4,0;
Duplicates	ChEBI48937_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48937_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48937_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48937_s0.sdf