CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180764_t0 (96546)

Formula C₃₀H₅₈O₂

MW 450.79

InChIKey KUWSHTWTAAEVLN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 89

Rotat_Bonds 27

Unbranched_Chain 21

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 11.98

logP 10.307

PSA 34.14

MR 146.724

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.73807

PM7_Total_Energy_ev -5061.90474

PM7_Electronic_Energy_ev -51025.84605

PM7_Dipole_Debye 4.26382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.118

PM7_LUMO_Energy_ev 0.467

PM7_COSMO_Area_square_ang 574.25

PM7_COSMO_Volue_cubic_ang 704.41

PM7_Electron_Affinity_ev -0.467

PM7_Ionization_Energy_ev 10.118

PM7_Energy_Gap_ev 10.585

PM7_Global_Hardness_ev 5.2925

PM7_Global_Softness_ev 0.1889466225791214

PM7_Chemical_Potential_ev -4.8255

PM7_Electronigativity_ev 4.8255

PM7_Back_Donation_Energy_ev -1.323125

PM7_Electrophilicity_ev 2.199853589985829

OPENEYE_Name triacontane-7,9-dione

SMILES C(=O)(CC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC

InChI 1/C30H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-30(32)28-29(31)26-24-8-6-4-2/h3-28H2,1-2H3

InChI_3D 1S/C30H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-30(32)28-29(31)26-24-8-6-4-2/h3-28H2,1-2H3

AuxInfo 1/0/N:4,3,9,8,13,12,16,14,18,20,22,24,26,28,30,29,27,25,23,21,19,17,15,10,11,6,7,5,1,2,31,32/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3;s4;s6;s7;s8;s9;s10s12;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;d1;d2;s3;s3;s3;s4;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;s30;s30;/rC:;-1,-1.7321,0;-3,5.1962,0;-22,-1.7321,0;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-2.5,4.3301,0;-21,-1.7321,0;-1,1.7321,0;-3,-1.7321,0;-2,3.4641,0;-20,-1.7321,0;-1.5,2.5981,0;-4,-1.7321,0;-19,-1.7321,0;-5,-1.7321,0;-18,-1.7321,0;-6,-1.7321,0;-17,-1.7321,0;-7,-1.7321,0;-16,-1.7321,0;-8,-1.7321,0;-15,-1.7321,0;-9,-1.7321,0;-14,-1.7321,0;-10,-1.7321,0;-13,-1.7321,0;-11,-1.7321,0;-12,-1.7321,0;1,0,0;-.5,-2.5981,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-22,-1.2321,0;-22,-2.2321,0;-22.5,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-2,-1.2321,0;-2,-2.2321,0;-2.933,4.0801,0;-2.067,4.5801,0;-21,-2.2321,0;-21,-1.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-3,-1.2321,0;-3,-2.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-20,-2.2321,0;-20,-1.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-19,-2.2321,0;-19,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-18,-2.2321,0;-18,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-17,-2.2321,0;-17,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-16,-2.2321,0;-16,-1.2321,0;-8,-1.2321,0;-8,-2.2321,0;-15,-2.2321,0;-15,-1.2321,0;-9,-1.2321,0;-9,-2.2321,0;-14,-2.2321,0;-14,-1.2321,0;-10,-1.2321,0;-10,-2.2321,0;-13,-2.2321,0;-13,-1.2321,0;-11,-1.2321,0;-11,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;

Duplicates ChEBI180764_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180764_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180764_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180764_t0.sdf

Formula	C₃₀H₅₈O₂
MW	450.79
InChIKey	KUWSHTWTAAEVLN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	89
Rotat_Bonds	27
Unbranched_Chain	21
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	11.98
logP	10.307
PSA	34.14
MR	146.724
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.73807
PM7_Total_Energy_ev	-5061.90474
PM7_Electronic_Energy_ev	-51025.84605
PM7_Dipole_Debye	4.26382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.118
PM7_LUMO_Energy_ev	0.467
PM7_COSMO_Area_square_ang	574.25
PM7_COSMO_Volue_cubic_ang	704.41
PM7_Electron_Affinity_ev	-0.467
PM7_Ionization_Energy_ev	10.118
PM7_Energy_Gap_ev	10.585
PM7_Global_Hardness_ev	5.2925
PM7_Global_Softness_ev	0.1889466225791214
PM7_Chemical_Potential_ev	-4.8255
PM7_Electronigativity_ev	4.8255
PM7_Back_Donation_Energy_ev	-1.323125
PM7_Electrophilicity_ev	2.199853589985829
OPENEYE_Name	triacontane-7,9-dione
SMILES	C(=O)(CC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCC
InChI	1/C30H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-30(32)28-29(31)26-24-8-6-4-2/h3-28H2,1-2H3
InChI_3D	1S/C30H58O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-30(32)28-29(31)26-24-8-6-4-2/h3-28H2,1-2H3
AuxInfo	1/0/N:4,3,9,8,13,12,16,14,18,20,22,24,26,28,30,29,27,25,23,21,19,17,15,10,11,6,7,5,1,2,31,32/rA:90nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3;s4;s6;s7;s8;s9;s10s12;s11;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;d1;d2;s3;s3;s3;s4;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;s30;s30;/rC:;-1,-1.7321,0;-3,5.1962,0;-22,-1.7321,0;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-2.5,4.3301,0;-21,-1.7321,0;-1,1.7321,0;-3,-1.7321,0;-2,3.4641,0;-20,-1.7321,0;-1.5,2.5981,0;-4,-1.7321,0;-19,-1.7321,0;-5,-1.7321,0;-18,-1.7321,0;-6,-1.7321,0;-17,-1.7321,0;-7,-1.7321,0;-16,-1.7321,0;-8,-1.7321,0;-15,-1.7321,0;-9,-1.7321,0;-14,-1.7321,0;-10,-1.7321,0;-13,-1.7321,0;-11,-1.7321,0;-12,-1.7321,0;1,0,0;-.5,-2.5981,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-22,-1.2321,0;-22,-2.2321,0;-22.5,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-2,-1.2321,0;-2,-2.2321,0;-2.933,4.0801,0;-2.067,4.5801,0;-21,-2.2321,0;-21,-1.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-3,-1.2321,0;-3,-2.2321,0;-2.433,3.2141,0;-1.567,3.7141,0;-20,-2.2321,0;-20,-1.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-4,-1.2321,0;-4,-2.2321,0;-19,-2.2321,0;-19,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-18,-2.2321,0;-18,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-17,-2.2321,0;-17,-1.2321,0;-7,-1.2321,0;-7,-2.2321,0;-16,-2.2321,0;-16,-1.2321,0;-8,-1.2321,0;-8,-2.2321,0;-15,-2.2321,0;-15,-1.2321,0;-9,-1.2321,0;-9,-2.2321,0;-14,-2.2321,0;-14,-1.2321,0;-10,-1.2321,0;-10,-2.2321,0;-13,-2.2321,0;-13,-1.2321,0;-11,-1.2321,0;-11,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;
Duplicates	ChEBI180764_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180764_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180764_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180764_t0.sdf