CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11420_s0 (9174)

Formula C₃₀H₆₂

MW 422.82

InChIKey PRAKJMSDJKAYCZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 92

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 91

Rotat_Bonds 21

Unbranched_Chain 4

Chiral_Centers 4

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 15.31

logP 11.0844

PSA 0

MR 146.324

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.62056

PM7_Total_Energy_ev -4525.50731

PM7_Electronic_Energy_ev -52011.18888

PM7_Dipole_Debye 0.02777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.621

PM7_LUMO_Energy_ev 3.907

PM7_COSMO_Area_square_ang 508.17

PM7_COSMO_Volue_cubic_ang 697.14

PM7_Electron_Affinity_ev -3.907

PM7_Ionization_Energy_ev 10.621

PM7_Energy_Gap_ev 14.528

PM7_Global_Hardness_ev 7.264

PM7_Global_Softness_ev 0.13766519823788545

PM7_Chemical_Potential_ev -3.357

PM7_Electronigativity_ev 3.357

PM7_Back_Donation_Energy_ev -1.816

PM7_Electrophilicity_ev 0.77570546530837

OPENEYE_Name (6~{R},10~{S},15~{R},19~{S})-2,6,10,15,19,23-hexamethyltetracosane

SMILES CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C

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

InChI 1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3

InChI_3D 1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3/t27-,28+,29+,30-

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,15,16,19,20,21,22,23,24,25,26,27,28,29,30/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)(29,30)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;;;s9;s10;s11;s12;s11;s12;s13;s14;s13;s14;s1s2s17;s3s4s18;s5s15s21;s6s16s22;s7s19s23;s8s20s24;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s26;s27;s28;s29;s30;/rC:;1,1,0;17,6,0;18,5,0;4,6,0;9,4,0;-1,5,0;13,6,0;6,5,0;7,5,0;0,3,0;15,5,0;2,5,0;11,5,0;5,5,0;8,5,0;0,2,0;16,5,0;0,4,0;14,5,0;3,5,0;10,5,0;1,5,0;12,5,0;0,1,0;17,5,0;4,5,0;9,5,0;0,5,0;13,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;16.5,6,0;17.5,6,0;17,6.5,0;18,4.5,0;18,5.5,0;18.5,5,0;3.5,6,0;4.5,6,0;4,6.5,0;9.5,4,0;8.5,4,0;9,3.5,0;-1,5.5,0;-1,4.5,0;-1.5,5,0;12.5,6,0;13.5,6,0;13,6.5,0;6,4.5,0;6,5.5,0;7,5.5,0;7,4.5,0;-.5,3,0;.5,3,0;15,4.5,0;15,5.5,0;2,4.5,0;2,5.5,0;11,5.5,0;11,4.5,0;5,4.5,0;5,5.5,0;8,5.5,0;8,4.5,0;.5,2,0;-.5,2,0;16,5.5,0;16,4.5,0;-.5,4,0;.5,4,0;14,4.5,0;14,5.5,0;3,5.5,0;3,4.5,0;10,4.5,0;10,5.5,0;1,4.5,0;1,5.5,0;12,5.5,0;12,4.5,0;-.5,1,0;17,4.5,0;4,4.5,0;9,5.5,0;0,5.5,0;13,4.5,0;

Duplicates DB11420_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11420_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11420_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11420_s0.sdf

Formula	C₃₀H₆₂
MW	422.82
InChIKey	PRAKJMSDJKAYCZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	92
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	91
Rotat_Bonds	21
Unbranched_Chain	4
Chiral_Centers	4
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	15.31
logP	11.0844
PSA	0
MR	146.324
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.62056
PM7_Total_Energy_ev	-4525.50731
PM7_Electronic_Energy_ev	-52011.18888
PM7_Dipole_Debye	0.02777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.621
PM7_LUMO_Energy_ev	3.907
PM7_COSMO_Area_square_ang	508.17
PM7_COSMO_Volue_cubic_ang	697.14
PM7_Electron_Affinity_ev	-3.907
PM7_Ionization_Energy_ev	10.621
PM7_Energy_Gap_ev	14.528
PM7_Global_Hardness_ev	7.264
PM7_Global_Softness_ev	0.13766519823788545
PM7_Chemical_Potential_ev	-3.357
PM7_Electronigativity_ev	3.357
PM7_Back_Donation_Energy_ev	-1.816
PM7_Electrophilicity_ev	0.77570546530837
OPENEYE_Name	(6~{R},10~{S},15~{R},19~{S})-2,6,10,15,19,23-hexamethyltetracosane
SMILES	CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
Canonical_SMILES	C[C@H](CCC[C@@H](CCCC(C)C)C)CCCC[C@H](CCC[C@H](CCCC(C)C)C)C
InChI	1/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3
InChI_3D	1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3/t27-,28+,29+,30-
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,17,18,15,16,19,20,21,22,23,24,25,26,27,28,29,30/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)(29,30)/rA:92cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;;;s9;s10;s11;s12;s11;s12;s13;s14;s13;s14;s1s2s17;s3s4s18;s5s15s21;s6s16s22;s7s19s23;s8s20s24;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;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;s26;s27;s28;s29;s30;/rC:;1,1,0;17,6,0;18,5,0;4,6,0;9,4,0;-1,5,0;13,6,0;6,5,0;7,5,0;0,3,0;15,5,0;2,5,0;11,5,0;5,5,0;8,5,0;0,2,0;16,5,0;0,4,0;14,5,0;3,5,0;10,5,0;1,5,0;12,5,0;0,1,0;17,5,0;4,5,0;9,5,0;0,5,0;13,5,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;16.5,6,0;17.5,6,0;17,6.5,0;18,4.5,0;18,5.5,0;18.5,5,0;3.5,6,0;4.5,6,0;4,6.5,0;9.5,4,0;8.5,4,0;9,3.5,0;-1,5.5,0;-1,4.5,0;-1.5,5,0;12.5,6,0;13.5,6,0;13,6.5,0;6,4.5,0;6,5.5,0;7,5.5,0;7,4.5,0;-.5,3,0;.5,3,0;15,4.5,0;15,5.5,0;2,4.5,0;2,5.5,0;11,5.5,0;11,4.5,0;5,4.5,0;5,5.5,0;8,5.5,0;8,4.5,0;.5,2,0;-.5,2,0;16,5.5,0;16,4.5,0;-.5,4,0;.5,4,0;14,4.5,0;14,5.5,0;3,5.5,0;3,4.5,0;10,4.5,0;10,5.5,0;1,4.5,0;1,5.5,0;12,5.5,0;12,4.5,0;-.5,1,0;17,4.5,0;4,4.5,0;9,5.5,0;0,5.5,0;13,4.5,0;
Duplicates	DB11420_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11420_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11420_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11420_s0.sdf