CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178122 (94280)

Formula C₂₈H₅₆O₂

MW 424.75

InChIKey PTZHJVIKISISFU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 30

Number_Rings 0

Number_Bonds 85

Rotat_Bonds 27

Unbranched_Chain 22

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 10.94

logP 9.3202

PSA 37.3

MR 138.072

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.15082

PM7_Total_Energy_ev -4789.12061

PM7_Electronic_Energy_ev -42852.78698

PM7_Dipole_Debye 1.20446

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.863

PM7_LUMO_Energy_ev 0.907

PM7_COSMO_Area_square_ang 563.56

PM7_COSMO_Volue_cubic_ang 650.35

PM7_Electron_Affinity_ev -0.907

PM7_Ionization_Energy_ev 9.863

PM7_Energy_Gap_ev 10.77

PM7_Global_Hardness_ev 5.385

PM7_Global_Softness_ev 0.18570102135561745

PM7_Chemical_Potential_ev -4.478

PM7_Electronigativity_ev 4.478

PM7_Back_Donation_Energy_ev -1.34625

PM7_Electrophilicity_ev 1.8618833797585888

OPENEYE_Name 28-hydroxyoctacosan-7-one

SMILES C(=O)(CCCCCC)CCCCCCCCCCCCCCCCCCCCCO

Canonical_SMILES OCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCC

InChI 1/C28H56O2/c1-2-3-4-22-25-28(30)26-23-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-24-27-29/h29H,2-27H2,1H3

InChI_3D 1S/C28H56O2/c1-2-3-4-22-25-28(30)26-23-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-24-27-29/h29H,2-27H2,1H3

AuxInfo 1/0/N:2,5,8,9,18,17,19,16,20,15,21,14,22,13,23,12,24,11,25,10,26,6,7,27,3,4,28,1,30,29/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;s4;s5;s6s8;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;d1;s28;s2;s2;s2;s3;s3;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;s30;/rC:;-3,-5.1962,0;-.5,-.866,0;-.5,.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-1,1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;-3,5.1962,0;-3.5,6.0622,0;-4,6.9282,0;-4.5,7.7942,0;-5,8.6603,0;-5.5,9.5263,0;-6,10.3923,0;-6.5,11.2583,0;-7,12.1244,0;-7.5,12.9904,0;-8,13.8564,0;-8.5,14.7224,0;-9,15.5885,0;-9.5,16.4545,0;-10,17.3205,0;-10.5,18.1865,0;1,0,0;-11,19.0526,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.933,5.8122,0;-3.067,6.3122,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.933,7.5442,0;-4.067,8.0442,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.933,9.2763,0;-5.067,9.7763,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.933,11.0083,0;-6.067,11.5083,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.933,12.7404,0;-7.067,13.2404,0;-8.433,13.6064,0;-7.567,14.1064,0;-8.933,14.4724,0;-8.067,14.9724,0;-9.433,15.3385,0;-8.567,15.8385,0;-9.933,16.2045,0;-9.067,16.7045,0;-10.433,17.0705,0;-9.567,17.5705,0;-10.933,17.9365,0;-10.067,18.4365,0;-11.5,19.0526,0;

Duplicates ChEBI178122

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178122.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178122.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178122.sdf

Formula	C₂₈H₅₆O₂
MW	424.75
InChIKey	PTZHJVIKISISFU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	30
Number_Rings	0
Number_Bonds	85
Rotat_Bonds	27
Unbranched_Chain	22
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	10.94
logP	9.3202
PSA	37.3
MR	138.072
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.15082
PM7_Total_Energy_ev	-4789.12061
PM7_Electronic_Energy_ev	-42852.78698
PM7_Dipole_Debye	1.20446
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.863
PM7_LUMO_Energy_ev	0.907
PM7_COSMO_Area_square_ang	563.56
PM7_COSMO_Volue_cubic_ang	650.35
PM7_Electron_Affinity_ev	-0.907
PM7_Ionization_Energy_ev	9.863
PM7_Energy_Gap_ev	10.77
PM7_Global_Hardness_ev	5.385
PM7_Global_Softness_ev	0.18570102135561745
PM7_Chemical_Potential_ev	-4.478
PM7_Electronigativity_ev	4.478
PM7_Back_Donation_Energy_ev	-1.34625
PM7_Electrophilicity_ev	1.8618833797585888
OPENEYE_Name	28-hydroxyoctacosan-7-one
SMILES	C(=O)(CCCCCC)CCCCCCCCCCCCCCCCCCCCCO
Canonical_SMILES	OCCCCCCCCCCCCCCCCCCCCCC(=O)CCCCCC
InChI	1/C28H56O2/c1-2-3-4-22-25-28(30)26-23-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-24-27-29/h29H,2-27H2,1H3
InChI_3D	1S/C28H56O2/c1-2-3-4-22-25-28(30)26-23-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-24-27-29/h29H,2-27H2,1H3
AuxInfo	1/0/N:2,5,8,9,18,17,19,16,20,15,21,14,22,13,23,12,24,11,25,10,26,6,7,27,3,4,28,1,30,29/rA:86nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s3;s4;s5;s6s8;s7;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;d1;s28;s2;s2;s2;s3;s3;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;s30;/rC:;-3,-5.1962,0;-.5,-.866,0;-.5,.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-1,1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;-1.5,2.5981,0;-2,3.4641,0;-2.5,4.3301,0;-3,5.1962,0;-3.5,6.0622,0;-4,6.9282,0;-4.5,7.7942,0;-5,8.6603,0;-5.5,9.5263,0;-6,10.3923,0;-6.5,11.2583,0;-7,12.1244,0;-7.5,12.9904,0;-8,13.8564,0;-8.5,14.7224,0;-9,15.5885,0;-9.5,16.4545,0;-10,17.3205,0;-10.5,18.1865,0;1,0,0;-11,19.0526,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.25,-5.6292,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.933,4.0801,0;-2.067,4.5801,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.933,5.8122,0;-3.067,6.3122,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.933,7.5442,0;-4.067,8.0442,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.933,9.2763,0;-5.067,9.7763,0;-6.433,10.1423,0;-5.567,10.6423,0;-6.933,11.0083,0;-6.067,11.5083,0;-7.433,11.8744,0;-6.567,12.3744,0;-7.933,12.7404,0;-7.067,13.2404,0;-8.433,13.6064,0;-7.567,14.1064,0;-8.933,14.4724,0;-8.067,14.9724,0;-9.433,15.3385,0;-8.567,15.8385,0;-9.933,16.2045,0;-9.067,16.7045,0;-10.433,17.0705,0;-9.567,17.5705,0;-10.933,17.9365,0;-10.067,18.4365,0;-11.5,19.0526,0;
Duplicates	ChEBI178122
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178122.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178122.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178122.sdf