CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7613 (3407)

Formula C₂₉H₆₀

MW 408.79

InChIKey IGGUPRCHHJZPBS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 88

Rotat_Bonds 26

Unbranched_Chain 29

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 16.2

logP 11.5589

PSA 0

MR 141.517

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -152.49325

PM7_Total_Energy_ev -4375.8959

PM7_Electronic_Energy_ev -36851.33702

PM7_Dipole_Debye 0.0387

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -10.739

PM7_LUMO_Energy_ev 3.757

PM7_COSMO_Area_square_ang 617.12

PM7_COSMO_Volue_cubic_ang 646.07

PM7_Electron_Affinity_ev -3.757

PM7_Ionization_Energy_ev 10.739

PM7_Energy_Gap_ev 14.496

PM7_Global_Hardness_ev 7.248

PM7_Global_Softness_ev 0.13796909492273732

PM7_Chemical_Potential_ev -3.491

PM7_Electronigativity_ev 3.491

PM7_Back_Donation_Energy_ev -1.812

PM7_Electrophilicity_ev 0.8407202676600442

OPENEYE_Name nonacosane

SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCCCC

InChI 1/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3

InChI_3D 1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29/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)(25,26)(27,28)/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s28;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;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:;27,1,0;0,1,0;26,1,0;1,1,0;25,1,0;2,1,0;24,1,0;3,1,0;23,1,0;4,1,0;22,1,0;5,1,0;21,1,0;6,1,0;20,1,0;7,1,0;19,1,0;8,1,0;18,1,0;9,1,0;17,1,0;10,1,0;16,1,0;11,1,0;15,1,0;12,1,0;14,1,0;13,1,0;.5,0,0;0,-.5,0;-.5,0,0;27,1.5,0;27,.5,0;27.5,1,0;0,1.5,0;-.5,1,0;26,.5,0;26,1.5,0;1,1.5,0;1,.5,0;25,.5,0;25,1.5,0;2,1.5,0;2,.5,0;24,.5,0;24,1.5,0;3,1.5,0;3,.5,0;23,.5,0;23,1.5,0;4,1.5,0;4,.5,0;22,.5,0;22,1.5,0;5,1.5,0;5,.5,0;21,.5,0;21,1.5,0;6,1.5,0;6,.5,0;20,.5,0;20,1.5,0;7,1.5,0;7,.5,0;19,.5,0;19,1.5,0;8,1.5,0;8,.5,0;18,.5,0;18,1.5,0;9,1.5,0;9,.5,0;17,.5,0;17,1.5,0;10,1.5,0;10,.5,0;16,.5,0;16,1.5,0;11,1.5,0;11,.5,0;15,.5,0;15,1.5,0;12,1.5,0;12,.5,0;14,.5,0;14,1.5,0;13,1.5,0;13,.5,0;

Duplicates ChEBI7613

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7613.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7613.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7613.sdf

Formula	C₂₉H₆₀
MW	408.79
InChIKey	IGGUPRCHHJZPBS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	88
Rotat_Bonds	26
Unbranched_Chain	29
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	16.2
logP	11.5589
PSA	0
MR	141.517
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-152.49325
PM7_Total_Energy_ev	-4375.8959
PM7_Electronic_Energy_ev	-36851.33702
PM7_Dipole_Debye	0.0387
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-10.739
PM7_LUMO_Energy_ev	3.757
PM7_COSMO_Area_square_ang	617.12
PM7_COSMO_Volue_cubic_ang	646.07
PM7_Electron_Affinity_ev	-3.757
PM7_Ionization_Energy_ev	10.739
PM7_Energy_Gap_ev	14.496
PM7_Global_Hardness_ev	7.248
PM7_Global_Softness_ev	0.13796909492273732
PM7_Chemical_Potential_ev	-3.491
PM7_Electronigativity_ev	3.491
PM7_Back_Donation_Energy_ev	-1.812
PM7_Electrophilicity_ev	0.8407202676600442
OPENEYE_Name	nonacosane
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI	1/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
InChI_3D	1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29/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)(25,26)(27,28)/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s28;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;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;/rC:;27,1,0;0,1,0;26,1,0;1,1,0;25,1,0;2,1,0;24,1,0;3,1,0;23,1,0;4,1,0;22,1,0;5,1,0;21,1,0;6,1,0;20,1,0;7,1,0;19,1,0;8,1,0;18,1,0;9,1,0;17,1,0;10,1,0;16,1,0;11,1,0;15,1,0;12,1,0;14,1,0;13,1,0;.5,0,0;0,-.5,0;-.5,0,0;27,1.5,0;27,.5,0;27.5,1,0;0,1.5,0;-.5,1,0;26,.5,0;26,1.5,0;1,1.5,0;1,.5,0;25,.5,0;25,1.5,0;2,1.5,0;2,.5,0;24,.5,0;24,1.5,0;3,1.5,0;3,.5,0;23,.5,0;23,1.5,0;4,1.5,0;4,.5,0;22,.5,0;22,1.5,0;5,1.5,0;5,.5,0;21,.5,0;21,1.5,0;6,1.5,0;6,.5,0;20,.5,0;20,1.5,0;7,1.5,0;7,.5,0;19,.5,0;19,1.5,0;8,1.5,0;8,.5,0;18,.5,0;18,1.5,0;9,1.5,0;9,.5,0;17,.5,0;17,1.5,0;10,1.5,0;10,.5,0;16,.5,0;16,1.5,0;11,1.5,0;11,.5,0;15,.5,0;15,1.5,0;12,1.5,0;12,.5,0;14,.5,0;14,1.5,0;13,1.5,0;13,.5,0;
Duplicates	ChEBI7613
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7613.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7613.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7613.sdf