CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185350_t0 (99984)

Formula C₃₁H₅₈O₂

MW 462.8

InChIKey PCUWNQVNMSDXMY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 27

Unbranched_Chain 27

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 11.55

logP 10.4731

PSA 34.14

MR 151.057

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.46154

PM7_Total_Energy_ev -5184.17242

PM7_Electronic_Energy_ev -51826.78567

PM7_Dipole_Debye 3.19655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.54

PM7_LUMO_Energy_ev 0.354

PM7_COSMO_Area_square_ang 576.01

PM7_COSMO_Volue_cubic_ang 713.79

PM7_Electron_Affinity_ev -0.354

PM7_Ionization_Energy_ev 9.54

PM7_Energy_Gap_ev 9.894

PM7_Global_Hardness_ev 4.947

PM7_Global_Softness_ev 0.20214271275520518

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -1.23675

PM7_Electrophilicity_ev 2.132165858095816

OPENEYE_Name (~{Z})-hentriacont-22-ene-2,4-dione

SMILES C(=CCCCCCCCCCCCCCCCCCC(=O)CC(=O)C)CCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCCCCCCCC(=O)CC(=O)C

InChI 1/C31H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31(33)29-30(2)32/h10-11H,3-9,12-29H2,1-2H3

InChI_3D 1S/C31H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31(33)29-30(2)32/h10-11H,3-9,12-29H2,1-2H3/b11-10-

AuxInfo 1/0/N:6,5,11,15,19,20,16,12,7,1,2,8,13,17,21,23,25,27,29,31,30,28,26,24,22,18,14,10,9,3,4,32,33/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;;s1;s2;s3s4;s4;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16s19;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;d3;d4;s1;s2;s5;s5;s5;s6;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;s31;/rC:;-.5,-.866,0;7.5,-18.1865,0;8.5,-16.4545,0;6.5,-18.1865,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;8,-17.3205,0;8,-15.5885,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;7.5,-14.7224,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;7,-13.8564,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;6.5,-12.9904,0;2,-5.1962,0;6,-12.1244,0;2.5,-6.0622,0;5.5,-11.2583,0;3,-6.9282,0;5,-10.3923,0;3.5,-7.7942,0;4.5,-9.5263,0;4,-8.6603,0;8,-19.0526,0;9.5,-16.4545,0;.5,0,0;-1,-.866,0;6.5,-18.6865,0;6.5,-17.6865,0;6,-18.1865,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;7.567,-17.0705,0;8.433,-17.5705,0;7.567,-15.8385,0;8.433,-15.3385,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;7.067,-14.9724,0;7.933,-14.4724,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;6.567,-14.1064,0;7.433,-13.6064,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;6.067,-13.2404,0;6.933,-12.7404,0;2.433,-4.9462,0;1.567,-5.4462,0;5.567,-12.3744,0;6.433,-11.8744,0;2.933,-5.8122,0;2.067,-6.3122,0;5.067,-11.5083,0;5.933,-11.0083,0;3.433,-6.6782,0;2.567,-7.1782,0;4.567,-10.6423,0;5.433,-10.1423,0;3.933,-7.5442,0;3.067,-8.0442,0;4.067,-9.7763,0;4.933,-9.2763,0;4.433,-8.4103,0;3.567,-8.9103,0;

Duplicates ChEBI185350_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185350_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185350_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185350_t0.sdf

Formula	C₃₁H₅₈O₂
MW	462.8
InChIKey	PCUWNQVNMSDXMY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	27
Unbranched_Chain	27
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	11.55
logP	10.4731
PSA	34.14
MR	151.057
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.46154
PM7_Total_Energy_ev	-5184.17242
PM7_Electronic_Energy_ev	-51826.78567
PM7_Dipole_Debye	3.19655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.54
PM7_LUMO_Energy_ev	0.354
PM7_COSMO_Area_square_ang	576.01
PM7_COSMO_Volue_cubic_ang	713.79
PM7_Electron_Affinity_ev	-0.354
PM7_Ionization_Energy_ev	9.54
PM7_Energy_Gap_ev	9.894
PM7_Global_Hardness_ev	4.947
PM7_Global_Softness_ev	0.20214271275520518
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-1.23675
PM7_Electrophilicity_ev	2.132165858095816
OPENEYE_Name	(~{Z})-hentriacont-22-ene-2,4-dione
SMILES	C(=CCCCCCCCCCCCCCCCCCC(=O)CC(=O)C)CCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCCCCCC(=O)CC(=O)C
InChI	1/C31H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31(33)29-30(2)32/h10-11H,3-9,12-29H2,1-2H3
InChI_3D	1S/C31H58O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-31(33)29-30(2)32/h10-11H,3-9,12-29H2,1-2H3/b11-10-
AuxInfo	1/0/N:6,5,11,15,19,20,16,12,7,1,2,8,13,17,21,23,25,27,29,31,30,28,26,24,22,18,14,10,9,3,4,32,33/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s3;;s1;s2;s3s4;s4;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16s19;s17;s18;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;d3;d4;s1;s2;s5;s5;s5;s6;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;s31;/rC:;-.5,-.866,0;7.5,-18.1865,0;8.5,-16.4545,0;6.5,-18.1865,0;-4,6.9282,0;-.5,.866,0;0,-1.7321,0;8,-17.3205,0;8,-15.5885,0;-3.5,6.0622,0;-1,1.7321,0;.5,-2.5981,0;7.5,-14.7224,0;-3,5.1962,0;-1.5,2.5981,0;1,-3.4641,0;7,-13.8564,0;-2.5,4.3301,0;-2,3.4641,0;1.5,-4.3301,0;6.5,-12.9904,0;2,-5.1962,0;6,-12.1244,0;2.5,-6.0622,0;5.5,-11.2583,0;3,-6.9282,0;5,-10.3923,0;3.5,-7.7942,0;4.5,-9.5263,0;4,-8.6603,0;8,-19.0526,0;9.5,-16.4545,0;.5,0,0;-1,-.866,0;6.5,-18.6865,0;6.5,-17.6865,0;6,-18.1865,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;7.567,-17.0705,0;8.433,-17.5705,0;7.567,-15.8385,0;8.433,-15.3385,0;-3.067,6.3122,0;-3.933,5.8122,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;7.067,-14.9724,0;7.933,-14.4724,0;-2.567,5.4462,0;-3.433,4.9462,0;-1.933,2.3481,0;-1.067,2.8481,0;1.433,-3.2141,0;.567,-3.7141,0;6.567,-14.1064,0;7.433,-13.6064,0;-2.067,4.5801,0;-2.933,4.0801,0;-2.433,3.2141,0;-1.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;6.067,-13.2404,0;6.933,-12.7404,0;2.433,-4.9462,0;1.567,-5.4462,0;5.567,-12.3744,0;6.433,-11.8744,0;2.933,-5.8122,0;2.067,-6.3122,0;5.067,-11.5083,0;5.933,-11.0083,0;3.433,-6.6782,0;2.567,-7.1782,0;4.567,-10.6423,0;5.433,-10.1423,0;3.933,-7.5442,0;3.067,-8.0442,0;4.067,-9.7763,0;4.933,-9.2763,0;4.433,-8.4103,0;3.567,-8.9103,0;
Duplicates	ChEBI185350_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185350_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185350_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185350_t0.sdf