CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5660_t0 (2425)

Formula C₃₁H₆₀O₂

MW 464.81

InChIKey LZBJUTTUMRSJBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 93

Number_Heavy_Atoms 33

Number_Rings 0

Number_Bonds 92

Rotat_Bonds 28

Unbranched_Chain 15

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 12.48

logP 10.6971

PSA 34.14

MR 151.531

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.32424

PM7_Total_Energy_ev -5211.86221

PM7_Electronic_Energy_ev -54621.30481

PM7_Dipole_Debye 4.80986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.059

PM7_LUMO_Energy_ev 0.602

PM7_COSMO_Area_square_ang 570.44

PM7_COSMO_Volue_cubic_ang 726.48

PM7_Electron_Affinity_ev -0.602

PM7_Ionization_Energy_ev 10.059

PM7_Energy_Gap_ev 10.661

PM7_Global_Hardness_ev 5.3305

PM7_Global_Softness_ev 0.18759966232060782

PM7_Chemical_Potential_ev -4.7285

PM7_Electronigativity_ev 4.7285

PM7_Back_Donation_Energy_ev -1.332625

PM7_Electrophilicity_ev 2.0972434340118187

OPENEYE_Name hentriacontane-14,16-dione

SMILES C(=O)(CC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC

InChI 1/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3

InChI_3D 1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3

AuxInfo 1/0/N:4,3,9,8,13,12,17,16,21,20,25,24,29,28,31,30,26,27,22,23,18,19,14,15,10,11,6,7,5,1,2,32,33/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s29s30;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;s31;s31;/rC:;-1,-1.7321,0;-6.5,11.2583,0;6.5,-14.7224,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;-6,10.3923,0;6,-13.8564,0;-1,1.7321,0;0,-3.4641,0;-5.5,9.5263,0;5.5,-12.9904,0;-1.5,2.5981,0;.5,-4.3301,0;-5,8.6603,0;5,-12.1244,0;-2,3.4641,0;1,-5.1962,0;-4.5,7.7942,0;4.5,-11.2583,0;-2.5,4.3301,0;1.5,-6.0622,0;-4,6.9282,0;4,-10.3923,0;-3,5.1962,0;2,-6.9282,0;-3.5,6.0622,0;3.5,-9.5263,0;2.5,-7.7942,0;3,-8.6603,0;1,0,0;-2,-1.7321,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;6.933,-14.4724,0;6.067,-14.9724,0;6.75,-15.1555,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-.067,-2.3481,0;-.933,-2.8481,0;-6.433,10.1423,0;-5.567,10.6423,0;5.567,-14.1064,0;6.433,-13.6064,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-3.2141,0;-.433,-3.7141,0;-5.933,9.2763,0;-5.067,9.7763,0;5.067,-13.2404,0;5.933,-12.7404,0;-1.067,2.8481,0;-1.933,2.3481,0;.933,-4.0801,0;.067,-4.5801,0;-5.433,8.4103,0;-4.567,8.9103,0;4.567,-12.3744,0;5.433,-11.8744,0;-1.567,3.7141,0;-2.433,3.2141,0;1.433,-4.9462,0;.567,-5.4462,0;-4.933,7.5442,0;-4.067,8.0442,0;4.067,-11.5083,0;4.933,-11.0083,0;-2.067,4.5801,0;-2.933,4.0801,0;1.933,-5.8122,0;1.067,-6.3122,0;-4.433,6.6782,0;-3.567,7.1782,0;3.567,-10.6423,0;4.433,-10.1423,0;-2.567,5.4462,0;-3.433,4.9462,0;2.433,-6.6782,0;1.567,-7.1782,0;-3.933,5.8122,0;-3.067,6.3122,0;3.067,-9.7763,0;3.933,-9.2763,0;2.933,-7.5442,0;2.067,-8.0442,0;2.567,-8.9103,0;3.433,-8.4103,0;

Duplicates ChEBI5660_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5660_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5660_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5660_t0.sdf

Formula	C₃₁H₆₀O₂
MW	464.81
InChIKey	LZBJUTTUMRSJBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	93
Number_Heavy_Atoms	33
Number_Rings	0
Number_Bonds	92
Rotat_Bonds	28
Unbranched_Chain	15
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	12.48
logP	10.6971
PSA	34.14
MR	151.531
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.32424
PM7_Total_Energy_ev	-5211.86221
PM7_Electronic_Energy_ev	-54621.30481
PM7_Dipole_Debye	4.80986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.059
PM7_LUMO_Energy_ev	0.602
PM7_COSMO_Area_square_ang	570.44
PM7_COSMO_Volue_cubic_ang	726.48
PM7_Electron_Affinity_ev	-0.602
PM7_Ionization_Energy_ev	10.059
PM7_Energy_Gap_ev	10.661
PM7_Global_Hardness_ev	5.3305
PM7_Global_Softness_ev	0.18759966232060782
PM7_Chemical_Potential_ev	-4.7285
PM7_Electronigativity_ev	4.7285
PM7_Back_Donation_Energy_ev	-1.332625
PM7_Electrophilicity_ev	2.0972434340118187
OPENEYE_Name	hentriacontane-14,16-dione
SMILES	C(=O)(CC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC
InChI	1/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3
InChI_3D	1S/C31H60O2/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-31(33)29-30(32)27-25-23-21-19-17-14-12-10-8-6-4-2/h3-29H2,1-2H3
AuxInfo	1/0/N:4,3,9,8,13,12,17,16,21,20,25,24,29,28,31,30,26,27,22,23,18,19,14,15,10,11,6,7,5,1,2,32,33/rA:93nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24s26;s25;s27;s29s30;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;s31;s31;/rC:;-1,-1.7321,0;-6.5,11.2583,0;6.5,-14.7224,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;-6,10.3923,0;6,-13.8564,0;-1,1.7321,0;0,-3.4641,0;-5.5,9.5263,0;5.5,-12.9904,0;-1.5,2.5981,0;.5,-4.3301,0;-5,8.6603,0;5,-12.1244,0;-2,3.4641,0;1,-5.1962,0;-4.5,7.7942,0;4.5,-11.2583,0;-2.5,4.3301,0;1.5,-6.0622,0;-4,6.9282,0;4,-10.3923,0;-3,5.1962,0;2,-6.9282,0;-3.5,6.0622,0;3.5,-9.5263,0;2.5,-7.7942,0;3,-8.6603,0;1,0,0;-2,-1.7321,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;6.933,-14.4724,0;6.067,-14.9724,0;6.75,-15.1555,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-.067,-2.3481,0;-.933,-2.8481,0;-6.433,10.1423,0;-5.567,10.6423,0;5.567,-14.1064,0;6.433,-13.6064,0;-.567,1.9821,0;-1.433,1.4821,0;.433,-3.2141,0;-.433,-3.7141,0;-5.933,9.2763,0;-5.067,9.7763,0;5.067,-13.2404,0;5.933,-12.7404,0;-1.067,2.8481,0;-1.933,2.3481,0;.933,-4.0801,0;.067,-4.5801,0;-5.433,8.4103,0;-4.567,8.9103,0;4.567,-12.3744,0;5.433,-11.8744,0;-1.567,3.7141,0;-2.433,3.2141,0;1.433,-4.9462,0;.567,-5.4462,0;-4.933,7.5442,0;-4.067,8.0442,0;4.067,-11.5083,0;4.933,-11.0083,0;-2.067,4.5801,0;-2.933,4.0801,0;1.933,-5.8122,0;1.067,-6.3122,0;-4.433,6.6782,0;-3.567,7.1782,0;3.567,-10.6423,0;4.433,-10.1423,0;-2.567,5.4462,0;-3.433,4.9462,0;2.433,-6.6782,0;1.567,-7.1782,0;-3.933,5.8122,0;-3.067,6.3122,0;3.067,-9.7763,0;3.933,-9.2763,0;2.933,-7.5442,0;2.067,-8.0442,0;2.567,-8.9103,0;3.433,-8.4103,0;
Duplicates	ChEBI5660_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5660_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5660_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5660_t0.sdf