CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184480_t0 (99191)

Formula C₂₇H₅₂O₂

MW 408.71

InChIKey PWIHAABDKZGMJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 80

Rotat_Bonds 24

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 10.5

logP 9.1367

PSA 34.14

MR 132.303

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.03353

PM7_Total_Energy_ev -4611.98984

PM7_Electronic_Energy_ev -46256.08261

PM7_Dipole_Debye 4.36018

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.147

PM7_LUMO_Energy_ev 0.471

PM7_COSMO_Area_square_ang 502.07

PM7_COSMO_Volue_cubic_ang 636.48

PM7_Electron_Affinity_ev -0.471

PM7_Ionization_Energy_ev 10.147

PM7_Energy_Gap_ev 10.618

PM7_Global_Hardness_ev 5.309

PM7_Global_Softness_ev 0.1883593897155773

PM7_Chemical_Potential_ev -4.838

PM7_Electronigativity_ev 4.838

PM7_Back_Donation_Energy_ev -1.32725

PM7_Electrophilicity_ev 2.204392917686947

OPENEYE_Name heptacosane-4,6-dione

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

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC

InChI 1/C27H52O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(29)25-26(28)23-4-2/h3-25H2,1-2H3

InChI_3D 1S/C27H52O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(29)25-26(28)23-4-2/h3-25H2,1-2H3

AuxInfo 1/0/N:4,3,9,8,11,13,15,17,19,21,23,25,27,26,24,22,20,18,16,14,12,10,6,7,5,1,2,28,29/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3s6;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;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;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-22,-1.7321,0;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-1,1.7321,0;-21,-1.7321,0;-3,-1.7321,0;-20,-1.7321,0;-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;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-22,-1.2321,0;-22,-2.2321,0;-22.5,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-2,-1.2321,0;-2,-2.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-21,-2.2321,0;-21,-1.2321,0;-3,-1.2321,0;-3,-2.2321,0;-20,-2.2321,0;-20,-1.2321,0;-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 ChEBI184480_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184480_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184480_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184480_t0.sdf

Formula	C₂₇H₅₂O₂
MW	408.71
InChIKey	PWIHAABDKZGMJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	80
Rotat_Bonds	24
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	10.5
logP	9.1367
PSA	34.14
MR	132.303
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.03353
PM7_Total_Energy_ev	-4611.98984
PM7_Electronic_Energy_ev	-46256.08261
PM7_Dipole_Debye	4.36018
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.147
PM7_LUMO_Energy_ev	0.471
PM7_COSMO_Area_square_ang	502.07
PM7_COSMO_Volue_cubic_ang	636.48
PM7_Electron_Affinity_ev	-0.471
PM7_Ionization_Energy_ev	10.147
PM7_Energy_Gap_ev	10.618
PM7_Global_Hardness_ev	5.309
PM7_Global_Softness_ev	0.1883593897155773
PM7_Chemical_Potential_ev	-4.838
PM7_Electronigativity_ev	4.838
PM7_Back_Donation_Energy_ev	-1.32725
PM7_Electrophilicity_ev	2.204392917686947
OPENEYE_Name	heptacosane-4,6-dione
SMILES	C(=O)(CC(=O)CCCCCCCCCCCCCCCCCCCCC)CCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)CCC
InChI	1/C27H52O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(29)25-26(28)23-4-2/h3-25H2,1-2H3
InChI_3D	1S/C27H52O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(29)25-26(28)23-4-2/h3-25H2,1-2H3
AuxInfo	1/0/N:4,3,9,8,11,13,15,17,19,21,23,25,27,26,24,22,20,18,16,14,12,10,6,7,5,1,2,28,29/rA:81nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3s6;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;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;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-22,-1.7321,0;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-1,1.7321,0;-21,-1.7321,0;-3,-1.7321,0;-20,-1.7321,0;-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;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-22,-1.2321,0;-22,-2.2321,0;-22.5,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-2,-1.2321,0;-2,-2.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-21,-2.2321,0;-21,-1.2321,0;-3,-1.2321,0;-3,-2.2321,0;-20,-2.2321,0;-20,-1.2321,0;-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	ChEBI184480_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184480_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184480_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184480_t0.sdf