CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180794_t0 (96577)

Formula C₂₅H₄₈O₂

MW 380.65

InChIKey SOESCFNYWOSBQY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 27

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 22

Unbranched_Chain 13

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 9.51

logP 8.3565

PSA 34.14

MR 122.689

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.92794

PM7_Total_Energy_ev -4312.19054

PM7_Electronic_Energy_ev -38696.03619

PM7_Dipole_Debye 4.71776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.144

PM7_LUMO_Energy_ev 0.43

PM7_COSMO_Area_square_ang 486.5

PM7_COSMO_Volue_cubic_ang 584.22

PM7_Electron_Affinity_ev -0.43

PM7_Ionization_Energy_ev 10.144

PM7_Energy_Gap_ev 10.574

PM7_Global_Hardness_ev 5.287

PM7_Global_Softness_ev 0.18914318138831096

PM7_Chemical_Potential_ev -4.857

PM7_Electronigativity_ev 4.857

PM7_Back_Donation_Energy_ev -1.32175

PM7_Electrophilicity_ev 2.2309862871193493

OPENEYE_Name pentacosane-10,12-dione

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

Canonical_SMILES CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC

InChI 1/C25H48O2/c1-3-5-7-9-11-12-13-14-16-18-20-22-25(27)23-24(26)21-19-17-15-10-8-6-4-2/h3-23H2,1-2H3

InChI_3D 1S/C25H48O2/c1-3-5-7-9-11-12-13-14-16-18-20-22-25(27)23-24(26)21-19-17-15-10-8-6-4-2/h3-23H2,1-2H3

AuxInfo 1/0/N:4,3,9,8,13,12,17,16,21,20,23,25,24,22,18,19,14,15,10,11,6,7,5,1,2,26,27/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23s24;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;/rC:;-1,-1.7321,0;-4.5,7.7942,0;5.5,-12.9904,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;-4,6.9282,0;5,-12.1244,0;-1,1.7321,0;0,-3.4641,0;-3.5,6.0622,0;4.5,-11.2583,0;-1.5,2.5981,0;.5,-4.3301,0;-3,5.1962,0;4,-10.3923,0;-2,3.4641,0;1,-5.1962,0;-2.5,4.3301,0;3.5,-9.5263,0;1.5,-6.0622,0;3,-8.6603,0;2,-6.9282,0;2.5,-7.7942,0;1,0,0;-2,-1.7321,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;5.933,-12.7404,0;5.067,-13.2404,0;5.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.067,-2.3481,0;-.933,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;4.567,-12.3744,0;5.433,-11.8744,0;-1.433,1.4821,0;-.567,1.9821,0;.433,-3.2141,0;-.433,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;4.067,-11.5083,0;4.933,-11.0083,0;-1.933,2.3481,0;-1.067,2.8481,0;.933,-4.0801,0;.067,-4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;3.567,-10.6423,0;4.433,-10.1423,0;-2.433,3.2141,0;-1.567,3.7141,0;1.433,-4.9462,0;.567,-5.4462,0;-2.067,4.5801,0;-2.933,4.0801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.933,-5.8122,0;1.067,-6.3122,0;2.567,-8.9103,0;3.433,-8.4103,0;2.433,-6.6782,0;1.567,-7.1782,0;2.067,-8.0442,0;2.933,-7.5442,0;

Duplicates ChEBI180794_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180794_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180794_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180794_t0.sdf

Formula	C₂₅H₄₈O₂
MW	380.65
InChIKey	SOESCFNYWOSBQY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	27
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	22
Unbranched_Chain	13
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	9.51
logP	8.3565
PSA	34.14
MR	122.689
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.92794
PM7_Total_Energy_ev	-4312.19054
PM7_Electronic_Energy_ev	-38696.03619
PM7_Dipole_Debye	4.71776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.144
PM7_LUMO_Energy_ev	0.43
PM7_COSMO_Area_square_ang	486.5
PM7_COSMO_Volue_cubic_ang	584.22
PM7_Electron_Affinity_ev	-0.43
PM7_Ionization_Energy_ev	10.144
PM7_Energy_Gap_ev	10.574
PM7_Global_Hardness_ev	5.287
PM7_Global_Softness_ev	0.18914318138831096
PM7_Chemical_Potential_ev	-4.857
PM7_Electronigativity_ev	4.857
PM7_Back_Donation_Energy_ev	-1.32175
PM7_Electrophilicity_ev	2.2309862871193493
OPENEYE_Name	pentacosane-10,12-dione
SMILES	C(=O)(CC(=O)CCCCCCCCCCCCC)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCC
InChI	1/C25H48O2/c1-3-5-7-9-11-12-13-14-16-18-20-22-25(27)23-24(26)21-19-17-15-10-8-6-4-2/h3-23H2,1-2H3
InChI_3D	1S/C25H48O2/c1-3-5-7-9-11-12-13-14-16-18-20-22-25(27)23-24(26)21-19-17-15-10-8-6-4-2/h3-23H2,1-2H3
AuxInfo	1/0/N:4,3,9,8,13,12,17,16,21,20,23,25,24,22,18,19,14,15,10,11,6,7,5,1,2,26,27/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s18;s17;s19;s21;s22;s23s24;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;/rC:;-1,-1.7321,0;-4.5,7.7942,0;5.5,-12.9904,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;-4,6.9282,0;5,-12.1244,0;-1,1.7321,0;0,-3.4641,0;-3.5,6.0622,0;4.5,-11.2583,0;-1.5,2.5981,0;.5,-4.3301,0;-3,5.1962,0;4,-10.3923,0;-2,3.4641,0;1,-5.1962,0;-2.5,4.3301,0;3.5,-9.5263,0;1.5,-6.0622,0;3,-8.6603,0;2,-6.9282,0;2.5,-7.7942,0;1,0,0;-2,-1.7321,0;-4.933,7.5442,0;-4.067,8.0442,0;-4.75,8.2272,0;5.933,-12.7404,0;5.067,-13.2404,0;5.75,-13.4234,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-.067,-2.3481,0;-.933,-2.8481,0;-3.567,7.1782,0;-4.433,6.6782,0;4.567,-12.3744,0;5.433,-11.8744,0;-1.433,1.4821,0;-.567,1.9821,0;.433,-3.2141,0;-.433,-3.7141,0;-3.067,6.3122,0;-3.933,5.8122,0;4.067,-11.5083,0;4.933,-11.0083,0;-1.933,2.3481,0;-1.067,2.8481,0;.933,-4.0801,0;.067,-4.5801,0;-2.567,5.4462,0;-3.433,4.9462,0;3.567,-10.6423,0;4.433,-10.1423,0;-2.433,3.2141,0;-1.567,3.7141,0;1.433,-4.9462,0;.567,-5.4462,0;-2.067,4.5801,0;-2.933,4.0801,0;3.067,-9.7763,0;3.933,-9.2763,0;1.933,-5.8122,0;1.067,-6.3122,0;2.567,-8.9103,0;3.433,-8.4103,0;2.433,-6.6782,0;1.567,-7.1782,0;2.067,-8.0442,0;2.933,-7.5442,0;
Duplicates	ChEBI180794_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180794_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180794_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180794_t0.sdf