CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191242_s0 (105082)

Formula C₁₆H₃₄

MW 226.44

InChIKey FWXKCXJPHSAYMK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 12

Unbranched_Chain 12

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 8.81

logP 6.3435

PSA 0

MR 79.026

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.00057

PM7_Total_Energy_ev -2426.36898

PM7_Electronic_Energy_ev -17138.70506

PM7_Dipole_Debye 0.02595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.793

PM7_LUMO_Energy_ev 3.799

PM7_COSMO_Area_square_ang 350.4

PM7_COSMO_Volue_cubic_ang 361.89

PM7_Electron_Affinity_ev -3.799

PM7_Ionization_Energy_ev 10.793

PM7_Energy_Gap_ev 14.592

PM7_Global_Hardness_ev 7.296

PM7_Global_Softness_ev 0.13706140350877194

PM7_Chemical_Potential_ev -3.497

PM7_Electronigativity_ev 3.497

PM7_Back_Donation_Energy_ev -1.824

PM7_Electrophilicity_ev 0.8380625685307017

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

SMILES CCCCCCCCCCCCC(C)CC

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

InChI 1/C16H34/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)5-2/h16H,4-15H2,1-3H3

InChI_3D 1S/C16H34/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)5-2/h16H,4-15H2,1-3H3/t16-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/rA:50cCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s3s5s15;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;7,7,0;5,6,0;0,1,0;6,7,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;1,7,0;2,7,0;3,7,0;4,7,0;5,7,0;.5,0,0;0,-.5,0;-.5,0,0;7,7.5,0;7,6.5,0;7.5,7,0;4.5,6,0;5.5,6,0;5,5.5,0;-.5,1,0;.5,1,0;6,6.5,0;6,7.5,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;0,7.5,0;-.5,7,0;1,6.5,0;1,7.5,0;2,6.5,0;2,7.5,0;3,6.5,0;3,7.5,0;4,6.5,0;4,7.5,0;5,7.5,0;

Duplicates ChEBI191242_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191242_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191242_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191242_s0.sdf

Formula	C₁₆H₃₄
MW	226.44
InChIKey	FWXKCXJPHSAYMK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	12
Unbranched_Chain	12
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	8.81
logP	6.3435
PSA	0
MR	79.026
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.00057
PM7_Total_Energy_ev	-2426.36898
PM7_Electronic_Energy_ev	-17138.70506
PM7_Dipole_Debye	0.02595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.793
PM7_LUMO_Energy_ev	3.799
PM7_COSMO_Area_square_ang	350.4
PM7_COSMO_Volue_cubic_ang	361.89
PM7_Electron_Affinity_ev	-3.799
PM7_Ionization_Energy_ev	10.793
PM7_Energy_Gap_ev	14.592
PM7_Global_Hardness_ev	7.296
PM7_Global_Softness_ev	0.13706140350877194
PM7_Chemical_Potential_ev	-3.497
PM7_Electronigativity_ev	3.497
PM7_Back_Donation_Energy_ev	-1.824
PM7_Electrophilicity_ev	0.8380625685307017
OPENEYE_Name	(3~{R})-3-methylpentadecane
SMILES	CCCCCCCCCCCCC(C)CC
Canonical_SMILES	CCCCCCCCCCCC[C@@H](CC)C
InChI	1/C16H34/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)5-2/h16H,4-15H2,1-3H3
InChI_3D	1S/C16H34/c1-4-6-7-8-9-10-11-12-13-14-15-16(3)5-2/h16H,4-15H2,1-3H3/t16-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16/rA:50cCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s3s5s15;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;/rC:;7,7,0;5,6,0;0,1,0;6,7,0;0,2,0;0,3,0;0,4,0;0,5,0;0,6,0;0,7,0;1,7,0;2,7,0;3,7,0;4,7,0;5,7,0;.5,0,0;0,-.5,0;-.5,0,0;7,7.5,0;7,6.5,0;7.5,7,0;4.5,6,0;5.5,6,0;5,5.5,0;-.5,1,0;.5,1,0;6,6.5,0;6,7.5,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;-.5,4,0;.5,4,0;.5,5,0;-.5,5,0;.5,6,0;-.5,6,0;0,7.5,0;-.5,7,0;1,6.5,0;1,7.5,0;2,6.5,0;2,7.5,0;3,6.5,0;3,7.5,0;4,6.5,0;4,7.5,0;5,7.5,0;
Duplicates	ChEBI191242_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191242_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191242_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191242_s0.sdf