CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32926 (10432)

Formula C₁₈H₃₈

MW 254.5

InChIKey RZJRJXONCZWCBN-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 15

Unbranched_Chain 18

Chiral_Centers 0

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 10.15

logP 7.2678

PSA 0

MR 88.64

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.56889

PM7_Total_Energy_ev -2726.32888

PM7_Electronic_Energy_ev -19689.85484

PM7_Dipole_Debye 0.00273

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.808

PM7_LUMO_Energy_ev 3.778

PM7_COSMO_Area_square_ang 396.25

PM7_COSMO_Volue_cubic_ang 405.57

PM7_Electron_Affinity_ev -3.778

PM7_Ionization_Energy_ev 10.808

PM7_Energy_Gap_ev 14.586

PM7_Global_Hardness_ev 7.293

PM7_Global_Softness_ev 0.1371177841766077

PM7_Chemical_Potential_ev -3.515

PM7_Electronigativity_ev 3.515

PM7_Back_Donation_Energy_ev -1.82325

PM7_Electrophilicity_ev 0.847060537501714

OPENEYE_Name octadecane

SMILES CCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC

InChI 1/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3

InChI_3D 1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:56nCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s1;s1;s1;s2;s2;s2;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;s16;s17;s17;s18;s18;/rC:;16,1,0;0,1,0;15,1,0;1,1,0;14,1,0;2,1,0;13,1,0;3,1,0;12,1,0;4,1,0;11,1,0;5,1,0;10,1,0;6,1,0;9,1,0;7,1,0;8,1,0;.5,0,0;0,-.5,0;-.5,0,0;16,1.5,0;16,.5,0;16.5,1,0;0,1.5,0;-.5,1,0;15,.5,0;15,1.5,0;1,1.5,0;1,.5,0;14,.5,0;14,1.5,0;2,1.5,0;2,.5,0;13,.5,0;13,1.5,0;3,1.5,0;3,.5,0;12,.5,0;12,1.5,0;4,1.5,0;4,.5,0;11,.5,0;11,1.5,0;5,1.5,0;5,.5,0;10,.5,0;10,1.5,0;6,1.5,0;6,.5,0;9,.5,0;9,1.5,0;7,1.5,0;7,.5,0;8,.5,0;8,1.5,0;

Duplicates ChEBI32926

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32926.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32926.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32926.sdf

Formula	C₁₈H₃₈
MW	254.5
InChIKey	RZJRJXONCZWCBN-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	15
Unbranched_Chain	18
Chiral_Centers	0
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	10.15
logP	7.2678
PSA	0
MR	88.64
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.56889
PM7_Total_Energy_ev	-2726.32888
PM7_Electronic_Energy_ev	-19689.85484
PM7_Dipole_Debye	0.00273
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.808
PM7_LUMO_Energy_ev	3.778
PM7_COSMO_Area_square_ang	396.25
PM7_COSMO_Volue_cubic_ang	405.57
PM7_Electron_Affinity_ev	-3.778
PM7_Ionization_Energy_ev	10.808
PM7_Energy_Gap_ev	14.586
PM7_Global_Hardness_ev	7.293
PM7_Global_Softness_ev	0.1371177841766077
PM7_Chemical_Potential_ev	-3.515
PM7_Electronigativity_ev	3.515
PM7_Back_Donation_Energy_ev	-1.82325
PM7_Electrophilicity_ev	0.847060537501714
OPENEYE_Name	octadecane
SMILES	CCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC
InChI	1/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
InChI_3D	1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:56nCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s17;s1;s1;s1;s2;s2;s2;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;s16;s17;s17;s18;s18;/rC:;16,1,0;0,1,0;15,1,0;1,1,0;14,1,0;2,1,0;13,1,0;3,1,0;12,1,0;4,1,0;11,1,0;5,1,0;10,1,0;6,1,0;9,1,0;7,1,0;8,1,0;.5,0,0;0,-.5,0;-.5,0,0;16,1.5,0;16,.5,0;16.5,1,0;0,1.5,0;-.5,1,0;15,.5,0;15,1.5,0;1,1.5,0;1,.5,0;14,.5,0;14,1.5,0;2,1.5,0;2,.5,0;13,.5,0;13,1.5,0;3,1.5,0;3,.5,0;12,.5,0;12,1.5,0;4,1.5,0;4,.5,0;11,.5,0;11,1.5,0;5,1.5,0;5,.5,0;10,.5,0;10,1.5,0;6,1.5,0;6,.5,0;9,.5,0;9,1.5,0;7,1.5,0;7,.5,0;8,.5,0;8,1.5,0;
Duplicates	ChEBI32926
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32926.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32926.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32926.sdf