CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191273_s0 (105111)

Formula C₂₅H₅₂

MW 352.69

InChIKey OFIAQLKCCAODLR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 4

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 12.56

logP 9.1339

PSA 0

MR 122.289

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.31158

PM7_Total_Energy_ev -3775.68149

PM7_Electronic_Energy_ev -38204.32017

PM7_Dipole_Debye 0.08702

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.538

PM7_LUMO_Energy_ev 3.788

PM7_COSMO_Area_square_ang 462.32

PM7_COSMO_Volue_cubic_ang 577.55

PM7_Electron_Affinity_ev -3.788

PM7_Ionization_Energy_ev 10.538

PM7_Energy_Gap_ev 14.326

PM7_Global_Hardness_ev 7.163

PM7_Global_Softness_ev 0.13960631020522127

PM7_Chemical_Potential_ev -3.375

PM7_Electronigativity_ev 3.375

PM7_Back_Donation_Energy_ev -1.79075

PM7_Electrophilicity_ev 0.7951015635906743

OPENEYE_Name (6~{R},7~{R},10~{R})-2,6,10,14-tetramethyl-7-[(3~{R})-3-methylpentyl]pentadecane

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

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

InChI 1/C25H52/c1-9-22(6)16-18-25(24(8)15-11-13-21(4)5)19-17-23(7)14-10-12-20(2)3/h20-25H,9-19H2,1-8H3

InChI_3D 1S/C25H52/c1-9-22(6)16-18-25(24(8)15-11-13-21(4)5)19-17-23(7)14-10-12-20(2)3/h20-25H,9-19H2,1-8H3/t22-,23-,24-,25-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25/E:(2,3)(4,5)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;;s10;s11;s10;s11;;;s16;s17;s2s3s12;s4s5s13;s6s9s16;s7s14s17;s8s15;s18s19s24;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;4,-7,0;5,-8,0;6,5,0;5,6,0;2,-1,0;4,-3,0;6,1,0;1,0,0;5,-5,0;5,3,0;5,-6,0;5,4,0;5,-4,0;5,2,0;3,0,0;5,-2,0;4,0,0;5,-1,0;5,-7,0;5,5,0;2,0,0;5,-3,0;5,1,0;5,0,0;0,-.5,0;0,.5,0;-.5,0,0;4,-6.5,0;4,-7.5,0;3.5,-7,0;4.5,-8,0;5.5,-8,0;5,-8.5,0;6,4.5,0;6,5.5,0;6.5,5,0;5.5,6,0;4.5,6,0;5,6.5,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;4,-2.5,0;4,-3.5,0;3.5,-3,0;6,.5,0;6,1.5,0;6.5,1,0;1,.5,0;1,-.5,0;5.5,-5,0;4.5,-5,0;4.5,3,0;5.5,3,0;4.5,-6,0;5.5,-6,0;5.5,4,0;4.5,4,0;5.5,-4,0;4.5,-4,0;4.5,2,0;5.5,2,0;3,-.5,0;3,.5,0;4.5,-2,0;5.5,-2,0;4,.5,0;4,-.5,0;5.5,-1,0;4.5,-1,0;5.5,-7,0;4.5,5,0;2,.5,0;5.5,-3,0;4.5,1,0;5.5,0,0;

Duplicates ChEBI191273_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191273_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191273_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191273_s0.sdf

Formula	C₂₅H₅₂
MW	352.69
InChIKey	OFIAQLKCCAODLR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	4
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	12.56
logP	9.1339
PSA	0
MR	122.289
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.31158
PM7_Total_Energy_ev	-3775.68149
PM7_Electronic_Energy_ev	-38204.32017
PM7_Dipole_Debye	0.08702
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.538
PM7_LUMO_Energy_ev	3.788
PM7_COSMO_Area_square_ang	462.32
PM7_COSMO_Volue_cubic_ang	577.55
PM7_Electron_Affinity_ev	-3.788
PM7_Ionization_Energy_ev	10.538
PM7_Energy_Gap_ev	14.326
PM7_Global_Hardness_ev	7.163
PM7_Global_Softness_ev	0.13960631020522127
PM7_Chemical_Potential_ev	-3.375
PM7_Electronigativity_ev	3.375
PM7_Back_Donation_Energy_ev	-1.79075
PM7_Electrophilicity_ev	0.7951015635906743
OPENEYE_Name	(6~{R},7~{R},10~{R})-2,6,10,14-tetramethyl-7-[(3~{R})-3-methylpentyl]pentadecane
SMILES	CCC(C)CCC(CCC(C)CCCC(C)C)C(C)CCCC(C)C
Canonical_SMILES	CC[C@H](CC[C@@H]([C@@H](CCCC(C)C)C)CC[C@@H](CCCC(C)C)C)C
InChI	1/C25H52/c1-9-22(6)16-18-25(24(8)15-11-13-21(4)5)19-17-23(7)14-10-12-20(2)3/h20-25H,9-19H2,1-8H3
InChI_3D	1S/C25H52/c1-9-22(6)16-18-25(24(8)15-11-13-21(4)5)19-17-23(7)14-10-12-20(2)3/h20-25H,9-19H2,1-8H3/t22-,23-,24-,25-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25/E:(2,3)(4,5)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;;;s10;s11;s10;s11;;;s16;s17;s2s3s12;s4s5s13;s6s9s16;s7s14s17;s8s15;s18s19s24;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;4,-7,0;5,-8,0;6,5,0;5,6,0;2,-1,0;4,-3,0;6,1,0;1,0,0;5,-5,0;5,3,0;5,-6,0;5,4,0;5,-4,0;5,2,0;3,0,0;5,-2,0;4,0,0;5,-1,0;5,-7,0;5,5,0;2,0,0;5,-3,0;5,1,0;5,0,0;0,-.5,0;0,.5,0;-.5,0,0;4,-6.5,0;4,-7.5,0;3.5,-7,0;4.5,-8,0;5.5,-8,0;5,-8.5,0;6,4.5,0;6,5.5,0;6.5,5,0;5.5,6,0;4.5,6,0;5,6.5,0;1.5,-1,0;2.5,-1,0;2,-1.5,0;4,-2.5,0;4,-3.5,0;3.5,-3,0;6,.5,0;6,1.5,0;6.5,1,0;1,.5,0;1,-.5,0;5.5,-5,0;4.5,-5,0;4.5,3,0;5.5,3,0;4.5,-6,0;5.5,-6,0;5.5,4,0;4.5,4,0;5.5,-4,0;4.5,-4,0;4.5,2,0;5.5,2,0;3,-.5,0;3,.5,0;4.5,-2,0;5.5,-2,0;4,.5,0;4,-.5,0;5.5,-1,0;4.5,-1,0;5.5,-7,0;4.5,5,0;2,.5,0;5.5,-3,0;4.5,1,0;5.5,0,0;
Duplicates	ChEBI191273_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191273_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191273_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191273_s0.sdf