CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32936 (10433)

Formula C₂₄H₅₀

MW 338.66

InChIKey POOSGDOYLQNASK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 73

Rotat_Bonds 21

Unbranched_Chain 24

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 13.45

logP 9.6084

PSA 0

MR 117.482

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.52133

PM7_Total_Energy_ev -3626.09244

PM7_Electronic_Energy_ev -28792.19091

PM7_Dipole_Debye 0.00732

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.761

PM7_LUMO_Energy_ev 3.763

PM7_COSMO_Area_square_ang 517.08

PM7_COSMO_Volue_cubic_ang 536.31

PM7_Electron_Affinity_ev -3.763

PM7_Ionization_Energy_ev 10.761

PM7_Energy_Gap_ev 14.524

PM7_Global_Hardness_ev 7.262

PM7_Global_Softness_ev 0.13770311209033323

PM7_Chemical_Potential_ev -3.499

PM7_Electronigativity_ev 3.499

PM7_Back_Donation_Energy_ev -1.8155

PM7_Electrophilicity_ev 0.842949669512531

OPENEYE_Name tetracosane

SMILES CCCCCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCC

InChI 1/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3

InChI_3D 1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3

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/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;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;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;22,1,0;0,1,0;21,1,0;1,1,0;20,1,0;2,1,0;19,1,0;3,1,0;18,1,0;4,1,0;17,1,0;5,1,0;16,1,0;6,1,0;15,1,0;7,1,0;14,1,0;8,1,0;13,1,0;9,1,0;12,1,0;10,1,0;11,1,0;.5,0,0;0,-.5,0;-.5,0,0;22,1.5,0;22,.5,0;22.5,1,0;0,1.5,0;-.5,1,0;21,.5,0;21,1.5,0;1,1.5,0;1,.5,0;20,.5,0;20,1.5,0;2,1.5,0;2,.5,0;19,.5,0;19,1.5,0;3,1.5,0;3,.5,0;18,.5,0;18,1.5,0;4,1.5,0;4,.5,0;17,.5,0;17,1.5,0;5,1.5,0;5,.5,0;16,.5,0;16,1.5,0;6,1.5,0;6,.5,0;15,.5,0;15,1.5,0;7,1.5,0;7,.5,0;14,.5,0;14,1.5,0;8,1.5,0;8,.5,0;13,.5,0;13,1.5,0;9,1.5,0;9,.5,0;12,.5,0;12,1.5,0;10,1.5,0;10,.5,0;11,.5,0;11,1.5,0;

Duplicates ChEBI32936

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32936.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32936.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32936.sdf

Formula	C₂₄H₅₀
MW	338.66
InChIKey	POOSGDOYLQNASK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	73
Rotat_Bonds	21
Unbranched_Chain	24
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	13.45
logP	9.6084
PSA	0
MR	117.482
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.52133
PM7_Total_Energy_ev	-3626.09244
PM7_Electronic_Energy_ev	-28792.19091
PM7_Dipole_Debye	0.00732
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.761
PM7_LUMO_Energy_ev	3.763
PM7_COSMO_Area_square_ang	517.08
PM7_COSMO_Volue_cubic_ang	536.31
PM7_Electron_Affinity_ev	-3.763
PM7_Ionization_Energy_ev	10.761
PM7_Energy_Gap_ev	14.524
PM7_Global_Hardness_ev	7.262
PM7_Global_Softness_ev	0.13770311209033323
PM7_Chemical_Potential_ev	-3.499
PM7_Electronigativity_ev	3.499
PM7_Back_Donation_Energy_ev	-1.8155
PM7_Electrophilicity_ev	0.842949669512531
OPENEYE_Name	tetracosane
SMILES	CCCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCC
InChI	1/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChI_3D	1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
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/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22s23;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;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:;22,1,0;0,1,0;21,1,0;1,1,0;20,1,0;2,1,0;19,1,0;3,1,0;18,1,0;4,1,0;17,1,0;5,1,0;16,1,0;6,1,0;15,1,0;7,1,0;14,1,0;8,1,0;13,1,0;9,1,0;12,1,0;10,1,0;11,1,0;.5,0,0;0,-.5,0;-.5,0,0;22,1.5,0;22,.5,0;22.5,1,0;0,1.5,0;-.5,1,0;21,.5,0;21,1.5,0;1,1.5,0;1,.5,0;20,.5,0;20,1.5,0;2,1.5,0;2,.5,0;19,.5,0;19,1.5,0;3,1.5,0;3,.5,0;18,.5,0;18,1.5,0;4,1.5,0;4,.5,0;17,.5,0;17,1.5,0;5,1.5,0;5,.5,0;16,.5,0;16,1.5,0;6,1.5,0;6,.5,0;15,.5,0;15,1.5,0;7,1.5,0;7,.5,0;14,.5,0;14,1.5,0;8,1.5,0;8,.5,0;13,.5,0;13,1.5,0;9,1.5,0;9,.5,0;12,.5,0;12,1.5,0;10,1.5,0;10,.5,0;11,.5,0;11,1.5,0;
Duplicates	ChEBI32936
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32936.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32936.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32936.sdf