CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9752_t0 (4492)

Formula C₃₃H₆₄O₂

MW 492.87

InChIKey BYKYTXUAKJDVPV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 98

Rotat_Bonds 30

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 13.47

logP 11.4773

PSA 34.14

MR 161.145

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.27505

PM7_Total_Energy_ev -5511.90034

PM7_Electronic_Energy_ev -58077.01708

PM7_Dipole_Debye 4.19611

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.119

PM7_LUMO_Energy_ev 0.446

PM7_COSMO_Area_square_ang 606.51

PM7_COSMO_Volue_cubic_ang 769.04

PM7_Electron_Affinity_ev -0.446

PM7_Ionization_Energy_ev 10.119

PM7_Energy_Gap_ev 10.565

PM7_Global_Hardness_ev 5.2825

PM7_Global_Softness_ev 0.18930430667297682

PM7_Chemical_Potential_ev -4.8365

PM7_Electronigativity_ev 4.8365

PM7_Back_Donation_Energy_ev -1.320625

PM7_Electrophilicity_ev 2.214077827733081

OPENEYE_Name tritriacontane-16,18-dione

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

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC

InChI 1/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3

InChI_3D 1S/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3

AuxInfo 1/0/N:3,4,8,9,12,13,16,17,20,21,24,25,28,29,32,33,30,31,26,27,22,23,18,19,14,15,10,11,6,7,5,1,2,34,35/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)(32,33)(34,35)/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s30;s29s31;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;s32;s32;s33;s33;/rC:;-1,-1.7321,0;-7.5,12.9904,0;6.5,-14.7224,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;-7,12.1244,0;6,-13.8564,0;-1,1.7321,0;0,-3.4641,0;-6.5,11.2583,0;5.5,-12.9904,0;-1.5,2.5981,0;.5,-4.3301,0;-6,10.3923,0;5,-12.1244,0;-2,3.4641,0;1,-5.1962,0;-5.5,9.5263,0;4.5,-11.2583,0;-2.5,4.3301,0;1.5,-6.0622,0;-5,8.6603,0;4,-10.3923,0;-3,5.1962,0;2,-6.9282,0;-4.5,7.7942,0;3.5,-9.5263,0;-3.5,6.0622,0;2.5,-7.7942,0;-4,6.9282,0;3,-8.6603,0;1,0,0;-2,-1.7321,0;-7.933,12.7404,0;-7.067,13.2404,0;-7.75,13.4234,0;6.933,-14.4724,0;6.067,-14.9724,0;6.75,-15.1555,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.067,-2.3481,0;-.933,-2.8481,0;-6.567,12.3744,0;-7.433,11.8744,0;5.567,-14.1064,0;6.433,-13.6064,0;-1.433,1.4821,0;-.567,1.9821,0;.433,-3.2141,0;-.433,-3.7141,0;-6.067,11.5083,0;-6.933,11.0083,0;5.067,-13.2404,0;5.933,-12.7404,0;-1.933,2.3481,0;-1.067,2.8481,0;.933,-4.0801,0;.067,-4.5801,0;-5.567,10.6423,0;-6.433,10.1423,0;4.567,-12.3744,0;5.433,-11.8744,0;-2.433,3.2141,0;-1.567,3.7141,0;1.433,-4.9462,0;.567,-5.4462,0;-5.067,9.7763,0;-5.933,9.2763,0;4.067,-11.5083,0;4.933,-11.0083,0;-2.933,4.0801,0;-2.067,4.5801,0;1.933,-5.8122,0;1.067,-6.3122,0;-4.567,8.9103,0;-5.433,8.4103,0;3.567,-10.6423,0;4.433,-10.1423,0;-3.433,4.9462,0;-2.567,5.4462,0;2.433,-6.6782,0;1.567,-7.1782,0;-4.067,8.0442,0;-4.933,7.5442,0;3.067,-9.7763,0;3.933,-9.2763,0;-3.933,5.8122,0;-3.067,6.3122,0;2.933,-7.5442,0;2.067,-8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;2.567,-8.9103,0;3.433,-8.4103,0;

Duplicates ChEBI9752_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9752_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9752_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9752_t0.sdf

Formula	C₃₃H₆₄O₂
MW	492.87
InChIKey	BYKYTXUAKJDVPV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	98
Rotat_Bonds	30
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	13.47
logP	11.4773
PSA	34.14
MR	161.145
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.27505
PM7_Total_Energy_ev	-5511.90034
PM7_Electronic_Energy_ev	-58077.01708
PM7_Dipole_Debye	4.19611
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.119
PM7_LUMO_Energy_ev	0.446
PM7_COSMO_Area_square_ang	606.51
PM7_COSMO_Volue_cubic_ang	769.04
PM7_Electron_Affinity_ev	-0.446
PM7_Ionization_Energy_ev	10.119
PM7_Energy_Gap_ev	10.565
PM7_Global_Hardness_ev	5.2825
PM7_Global_Softness_ev	0.18930430667297682
PM7_Chemical_Potential_ev	-4.8365
PM7_Electronigativity_ev	4.8365
PM7_Back_Donation_Energy_ev	-1.320625
PM7_Electrophilicity_ev	2.214077827733081
OPENEYE_Name	tritriacontane-16,18-dione
SMILES	C(=O)(CC(=O)CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC
InChI	1/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
InChI_3D	1S/C33H64O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-31H2,1-2H3
AuxInfo	1/0/N:3,4,8,9,12,13,16,17,20,21,24,25,28,29,32,33,30,31,26,27,22,23,18,19,14,15,10,11,6,7,5,1,2,34,35/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)(32,33)(34,35)/rA:99nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s30;s29s31;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;s32;s32;s33;s33;/rC:;-1,-1.7321,0;-7.5,12.9904,0;6.5,-14.7224,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;-7,12.1244,0;6,-13.8564,0;-1,1.7321,0;0,-3.4641,0;-6.5,11.2583,0;5.5,-12.9904,0;-1.5,2.5981,0;.5,-4.3301,0;-6,10.3923,0;5,-12.1244,0;-2,3.4641,0;1,-5.1962,0;-5.5,9.5263,0;4.5,-11.2583,0;-2.5,4.3301,0;1.5,-6.0622,0;-5,8.6603,0;4,-10.3923,0;-3,5.1962,0;2,-6.9282,0;-4.5,7.7942,0;3.5,-9.5263,0;-3.5,6.0622,0;2.5,-7.7942,0;-4,6.9282,0;3,-8.6603,0;1,0,0;-2,-1.7321,0;-7.933,12.7404,0;-7.067,13.2404,0;-7.75,13.4234,0;6.933,-14.4724,0;6.067,-14.9724,0;6.75,-15.1555,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.067,-2.3481,0;-.933,-2.8481,0;-6.567,12.3744,0;-7.433,11.8744,0;5.567,-14.1064,0;6.433,-13.6064,0;-1.433,1.4821,0;-.567,1.9821,0;.433,-3.2141,0;-.433,-3.7141,0;-6.067,11.5083,0;-6.933,11.0083,0;5.067,-13.2404,0;5.933,-12.7404,0;-1.933,2.3481,0;-1.067,2.8481,0;.933,-4.0801,0;.067,-4.5801,0;-5.567,10.6423,0;-6.433,10.1423,0;4.567,-12.3744,0;5.433,-11.8744,0;-2.433,3.2141,0;-1.567,3.7141,0;1.433,-4.9462,0;.567,-5.4462,0;-5.067,9.7763,0;-5.933,9.2763,0;4.067,-11.5083,0;4.933,-11.0083,0;-2.933,4.0801,0;-2.067,4.5801,0;1.933,-5.8122,0;1.067,-6.3122,0;-4.567,8.9103,0;-5.433,8.4103,0;3.567,-10.6423,0;4.433,-10.1423,0;-3.433,4.9462,0;-2.567,5.4462,0;2.433,-6.6782,0;1.567,-7.1782,0;-4.067,8.0442,0;-4.933,7.5442,0;3.067,-9.7763,0;3.933,-9.2763,0;-3.933,5.8122,0;-3.067,6.3122,0;2.933,-7.5442,0;2.067,-8.0442,0;-3.567,7.1782,0;-4.433,6.6782,0;2.567,-8.9103,0;3.433,-8.4103,0;
Duplicates	ChEBI9752_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9752_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9752_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009750-0000009999/ChEBI9752_t0.sdf