CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185354_s0 (99988)

Formula C₃₃H₆₈

MW 464.9

InChIKey UIFMMGCTTVOBLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 100

Rotat_Bonds 27

Unbranched_Chain 26

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 17.68

logP 12.687

PSA 0

MR 160.745

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.64325

PM7_Total_Energy_ev -4975.3534

PM7_Electronic_Energy_ev -57206.50185

PM7_Dipole_Debye 0.04214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.556

PM7_LUMO_Energy_ev 3.835

PM7_COSMO_Area_square_ang 569.03

PM7_COSMO_Volue_cubic_ang 773.03

PM7_Electron_Affinity_ev -3.835

PM7_Ionization_Energy_ev 10.556

PM7_Energy_Gap_ev 14.391

PM7_Global_Hardness_ev 7.1955

PM7_Global_Softness_ev 0.1389757487318463

PM7_Chemical_Potential_ev -3.3605

PM7_Electronigativity_ev 3.3605

PM7_Back_Donation_Energy_ev -1.798875

PM7_Electrophilicity_ev 0.784723803071364

OPENEYE_Name (3~{R},4~{R})-2,3,4-trimethyltriacontane

SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(C)C(C)C

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](C(C)C)C)C

InChI 1/C33H68/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32(4)33(5)31(2)3/h31-33H,6-30H2,1-5H3

InChI_3D 1S/C33H68/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32(4)33(5)31(2)3/h31-33H,6-30H2,1-5H3/t32-,33-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33/E:(2,3)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s2s3;s4s30;s5s31s32;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;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;s30;s30;s31;s32;s33;/rC:;26,1,0;27,2,0;24,1,0;25,3,0;0,1,0;0,2,0;1,2,0;2,2,0;3,2,0;4,2,0;5,2,0;6,2,0;7,2,0;8,2,0;9,2,0;10,2,0;11,2,0;12,2,0;13,2,0;14,2,0;15,2,0;16,2,0;17,2,0;18,2,0;19,2,0;20,2,0;21,2,0;22,2,0;23,2,0;26,2,0;24,2,0;25,2,0;.5,0,0;0,-.5,0;-.5,0,0;25.5,1,0;26,.5,0;26.5,1,0;27,1.5,0;27,2.5,0;27.5,2,0;24.5,1,0;23.5,1,0;24,.5,0;24.5,3,0;25.5,3,0;25,3.5,0;-.5,1,0;.5,1,0;-.5,2,0;0,2.5,0;1,1.5,0;1,2.5,0;2,1.5,0;2,2.5,0;3,2.5,0;3,1.5,0;4,1.5,0;4,2.5,0;5,1.5,0;5,2.5,0;6,1.5,0;6,2.5,0;7,1.5,0;7,2.5,0;8,1.5,0;8,2.5,0;9,1.5,0;9,2.5,0;10,1.5,0;10,2.5,0;11,1.5,0;11,2.5,0;12,1.5,0;12,2.5,0;13,1.5,0;13,2.5,0;14,2.5,0;14,1.5,0;15,2.5,0;15,1.5,0;16,2.5,0;16,1.5,0;17,2.5,0;17,1.5,0;18,2.5,0;18,1.5,0;19,2.5,0;19,1.5,0;20,2.5,0;20,1.5,0;21,2.5,0;21,1.5,0;22,2.5,0;22,1.5,0;23,2.5,0;23,1.5,0;26,2.5,0;24,2.5,0;25,1.5,0;

Duplicates ChEBI185354_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185354_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185354_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185354_s0.sdf

Formula	C₃₃H₆₈
MW	464.9
InChIKey	UIFMMGCTTVOBLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	100
Rotat_Bonds	27
Unbranched_Chain	26
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	17.68
logP	12.687
PSA	0
MR	160.745
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.64325
PM7_Total_Energy_ev	-4975.3534
PM7_Electronic_Energy_ev	-57206.50185
PM7_Dipole_Debye	0.04214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.556
PM7_LUMO_Energy_ev	3.835
PM7_COSMO_Area_square_ang	569.03
PM7_COSMO_Volue_cubic_ang	773.03
PM7_Electron_Affinity_ev	-3.835
PM7_Ionization_Energy_ev	10.556
PM7_Energy_Gap_ev	14.391
PM7_Global_Hardness_ev	7.1955
PM7_Global_Softness_ev	0.1389757487318463
PM7_Chemical_Potential_ev	-3.3605
PM7_Electronigativity_ev	3.3605
PM7_Back_Donation_Energy_ev	-1.798875
PM7_Electrophilicity_ev	0.784723803071364
OPENEYE_Name	(3~{R},4~{R})-2,3,4-trimethyltriacontane
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C(C)C(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](C(C)C)C)C
InChI	1/C33H68/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32(4)33(5)31(2)3/h31-33H,6-30H2,1-5H3
InChI_3D	1S/C33H68/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32(4)33(5)31(2)3/h31-33H,6-30H2,1-5H3/t32-,33-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33/E:(2,3)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s2s3;s4s30;s5s31s32;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;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;s30;s30;s31;s32;s33;/rC:;26,1,0;27,2,0;24,1,0;25,3,0;0,1,0;0,2,0;1,2,0;2,2,0;3,2,0;4,2,0;5,2,0;6,2,0;7,2,0;8,2,0;9,2,0;10,2,0;11,2,0;12,2,0;13,2,0;14,2,0;15,2,0;16,2,0;17,2,0;18,2,0;19,2,0;20,2,0;21,2,0;22,2,0;23,2,0;26,2,0;24,2,0;25,2,0;.5,0,0;0,-.5,0;-.5,0,0;25.5,1,0;26,.5,0;26.5,1,0;27,1.5,0;27,2.5,0;27.5,2,0;24.5,1,0;23.5,1,0;24,.5,0;24.5,3,0;25.5,3,0;25,3.5,0;-.5,1,0;.5,1,0;-.5,2,0;0,2.5,0;1,1.5,0;1,2.5,0;2,1.5,0;2,2.5,0;3,2.5,0;3,1.5,0;4,1.5,0;4,2.5,0;5,1.5,0;5,2.5,0;6,1.5,0;6,2.5,0;7,1.5,0;7,2.5,0;8,1.5,0;8,2.5,0;9,1.5,0;9,2.5,0;10,1.5,0;10,2.5,0;11,1.5,0;11,2.5,0;12,1.5,0;12,2.5,0;13,1.5,0;13,2.5,0;14,2.5,0;14,1.5,0;15,2.5,0;15,1.5,0;16,2.5,0;16,1.5,0;17,2.5,0;17,1.5,0;18,2.5,0;18,1.5,0;19,2.5,0;19,1.5,0;20,2.5,0;20,1.5,0;21,2.5,0;21,1.5,0;22,2.5,0;22,1.5,0;23,2.5,0;23,1.5,0;26,2.5,0;24,2.5,0;25,1.5,0;
Duplicates	ChEBI185354_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185354_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185354_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185354_s0.sdf