CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183307_s0 (98130)

Formula C₁₈H₃₈

MW 254.5

InChIKey LBWPYRZGHYVSEL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 2

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 9.43

logP 6.8355

PSA 0

MR 88.64

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.77056

PM7_Total_Energy_ev -2726.12406

PM7_Electronic_Energy_ev -23631.15698

PM7_Dipole_Debye 0.10301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.653

PM7_LUMO_Energy_ev 3.924

PM7_COSMO_Area_square_ang 338.56

PM7_COSMO_Volue_cubic_ang 422.62

PM7_Electron_Affinity_ev -3.924

PM7_Ionization_Energy_ev 10.653

PM7_Energy_Gap_ev 14.577

PM7_Global_Hardness_ev 7.2885

PM7_Global_Softness_ev 0.13720244220347122

PM7_Chemical_Potential_ev -3.3645

PM7_Electronigativity_ev 3.3645

PM7_Back_Donation_Energy_ev -1.822125

PM7_Electrophilicity_ev 0.7765562358509982

OPENEYE_Name (6~{R},10~{R})-2,6,10-trimethylpentadecane

SMILES CCCCCC(C)CCCC(C)CCCC(C)C

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

InChI 1/C18H38/c1-6-7-8-12-17(4)14-10-15-18(5)13-9-11-16(2)3/h16-18H,6-15H2,1-5H3

InChI_3D 1S/C18H38/c1-6-7-8-12-17(4)14-10-15-18(5)13-9-11-16(2)3/h16-18H,6-15H2,1-5H3/t17-,18-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,15,16,17,18/E:(2,3)/rA:56cCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;;;s8;s9;s9;s10;s10;s2s3s12;s4s11s14;s5s13s15;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;10,2,0;11,3,0;2,4,0;6,2,0;0,1,0;0,2,0;0,3,0;8,3,0;4,3,0;1,3,0;9,3,0;7,3,0;3,3,0;5,3,0;10,3,0;2,3,0;6,3,0;.5,0,0;0,-.5,0;-.5,0,0;9.5,2,0;10.5,2,0;10,1.5,0;11,2.5,0;11,3.5,0;11.5,3,0;2.5,4,0;1.5,4,0;2,4.5,0;5.5,2,0;6.5,2,0;6,1.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;0,3.5,0;-.5,3,0;8,3.5,0;8,2.5,0;4,2.5,0;4,3.5,0;1,2.5,0;1,3.5,0;9,2.5,0;9,3.5,0;7,3.5,0;7,2.5,0;3,3.5,0;3,2.5,0;5,2.5,0;5,3.5,0;10,3.5,0;2,2.5,0;6,3.5,0;

Duplicates ChEBI183307_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183307_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183307_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183307_s0.sdf

Formula	C₁₈H₃₈
MW	254.5
InChIKey	LBWPYRZGHYVSEL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	2
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	9.43
logP	6.8355
PSA	0
MR	88.64
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.77056
PM7_Total_Energy_ev	-2726.12406
PM7_Electronic_Energy_ev	-23631.15698
PM7_Dipole_Debye	0.10301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.653
PM7_LUMO_Energy_ev	3.924
PM7_COSMO_Area_square_ang	338.56
PM7_COSMO_Volue_cubic_ang	422.62
PM7_Electron_Affinity_ev	-3.924
PM7_Ionization_Energy_ev	10.653
PM7_Energy_Gap_ev	14.577
PM7_Global_Hardness_ev	7.2885
PM7_Global_Softness_ev	0.13720244220347122
PM7_Chemical_Potential_ev	-3.3645
PM7_Electronigativity_ev	3.3645
PM7_Back_Donation_Energy_ev	-1.822125
PM7_Electrophilicity_ev	0.7765562358509982
OPENEYE_Name	(6~{R},10~{R})-2,6,10-trimethylpentadecane
SMILES	CCCCCC(C)CCCC(C)CCCC(C)C
Canonical_SMILES	CCCCC[C@H](CCC[C@@H](CCCC(C)C)C)C
InChI	1/C18H38/c1-6-7-8-12-17(4)14-10-15-18(5)13-9-11-16(2)3/h16-18H,6-15H2,1-5H3
InChI_3D	1S/C18H38/c1-6-7-8-12-17(4)14-10-15-18(5)13-9-11-16(2)3/h16-18H,6-15H2,1-5H3/t17-,18-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,12,11,13,14,15,16,17,18/E:(2,3)/rA:56cCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;;;s8;s9;s9;s10;s10;s2s3s12;s4s11s14;s5s13s15;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;/rC:;10,2,0;11,3,0;2,4,0;6,2,0;0,1,0;0,2,0;0,3,0;8,3,0;4,3,0;1,3,0;9,3,0;7,3,0;3,3,0;5,3,0;10,3,0;2,3,0;6,3,0;.5,0,0;0,-.5,0;-.5,0,0;9.5,2,0;10.5,2,0;10,1.5,0;11,2.5,0;11,3.5,0;11.5,3,0;2.5,4,0;1.5,4,0;2,4.5,0;5.5,2,0;6.5,2,0;6,1.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;0,3.5,0;-.5,3,0;8,3.5,0;8,2.5,0;4,2.5,0;4,3.5,0;1,2.5,0;1,3.5,0;9,2.5,0;9,3.5,0;7,3.5,0;7,2.5,0;3,3.5,0;3,2.5,0;5,2.5,0;5,3.5,0;10,3.5,0;2,2.5,0;6,3.5,0;
Duplicates	ChEBI183307_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183307_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183307_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183307_s0.sdf