CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5658 (2423)

Formula C₃₁H₆₂O

MW 450.83

InChIKey UNRFDARCMOHDBJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 94

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 93

Rotat_Bonds 28

Unbranched_Chain 15

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 13.82

logP 11.5181

PSA 17.07

MR 151.331

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.66791

PM7_Total_Energy_ev -4943.77448

PM7_Electronic_Energy_ev -51164.2752

PM7_Dipole_Debye 3.31701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.91

PM7_LUMO_Energy_ev 0.857

PM7_COSMO_Area_square_ang 592.49

PM7_COSMO_Volue_cubic_ang 715.95

PM7_Electron_Affinity_ev -0.857

PM7_Ionization_Energy_ev 9.91

PM7_Energy_Gap_ev 10.767

PM7_Global_Hardness_ev 5.3835

PM7_Global_Softness_ev 0.1857527630723507

PM7_Chemical_Potential_ev -4.5265

PM7_Electronigativity_ev 4.5265

PM7_Back_Donation_Energy_ev -1.345875

PM7_Electrophilicity_ev 1.9029629655428624

OPENEYE_Name hentriacontan-16-one

SMILES C(=O)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC

InChI 1/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3

InChI_3D 1S/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3

AuxInfo 1/0/N:2,3,6,7,10,11,14,15,18,19,22,23,26,27,30,31,28,29,24,25,20,21,16,17,12,13,8,9,4,5,1,32/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)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27s29;d1;s2;s2;s2;s3;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;s29;s29;s30;s30;s31;s31;/rC:;-7.5,-12.9904,0;-7.5,12.9904,0;-.5,-.866,0;-.5,.866,0;-7,-12.1244,0;-7,12.1244,0;-1,-1.7321,0;-1,1.7321,0;-6.5,-11.2583,0;-6.5,11.2583,0;-1.5,-2.5981,0;-1.5,2.5981,0;-6,-10.3923,0;-6,10.3923,0;-2,-3.4641,0;-2,3.4641,0;-5.5,-9.5263,0;-5.5,9.5263,0;-2.5,-4.3301,0;-2.5,4.3301,0;-5,-8.6603,0;-5,8.6603,0;-3,-5.1962,0;-3,5.1962,0;-4.5,-7.7942,0;-4.5,7.7942,0;-3.5,-6.0622,0;-3.5,6.0622,0;-4,-6.9282,0;-4,6.9282,0;1,0,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-7.933,12.7404,0;-7.067,13.2404,0;-7.75,13.4234,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-6.567,12.3744,0;-7.433,11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.433,3.2141,0;-1.567,3.7141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.567,8.9103,0;-5.433,8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.433,4.9462,0;-2.567,5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.567,7.1782,0;-4.433,6.6782,0;

Duplicates ChEBI5658

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5658.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5658.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5658.sdf

Formula	C₃₁H₆₂O
MW	450.83
InChIKey	UNRFDARCMOHDBJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	94
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	93
Rotat_Bonds	28
Unbranched_Chain	15
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	13.82
logP	11.5181
PSA	17.07
MR	151.331
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.66791
PM7_Total_Energy_ev	-4943.77448
PM7_Electronic_Energy_ev	-51164.2752
PM7_Dipole_Debye	3.31701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.91
PM7_LUMO_Energy_ev	0.857
PM7_COSMO_Area_square_ang	592.49
PM7_COSMO_Volue_cubic_ang	715.95
PM7_Electron_Affinity_ev	-0.857
PM7_Ionization_Energy_ev	9.91
PM7_Energy_Gap_ev	10.767
PM7_Global_Hardness_ev	5.3835
PM7_Global_Softness_ev	0.1857527630723507
PM7_Chemical_Potential_ev	-4.5265
PM7_Electronigativity_ev	4.5265
PM7_Back_Donation_Energy_ev	-1.345875
PM7_Electrophilicity_ev	1.9029629655428624
OPENEYE_Name	hentriacontan-16-one
SMILES	C(=O)(CCCCCCCCCCCCCCC)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC
InChI	1/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChI_3D	1S/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
AuxInfo	1/0/N:2,3,6,7,10,11,14,15,18,19,22,23,26,27,30,31,28,29,24,25,20,21,16,17,12,13,8,9,4,5,1,32/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)/rA:94nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27s29;d1;s2;s2;s2;s3;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;s29;s29;s30;s30;s31;s31;/rC:;-7.5,-12.9904,0;-7.5,12.9904,0;-.5,-.866,0;-.5,.866,0;-7,-12.1244,0;-7,12.1244,0;-1,-1.7321,0;-1,1.7321,0;-6.5,-11.2583,0;-6.5,11.2583,0;-1.5,-2.5981,0;-1.5,2.5981,0;-6,-10.3923,0;-6,10.3923,0;-2,-3.4641,0;-2,3.4641,0;-5.5,-9.5263,0;-5.5,9.5263,0;-2.5,-4.3301,0;-2.5,4.3301,0;-5,-8.6603,0;-5,8.6603,0;-3,-5.1962,0;-3,5.1962,0;-4.5,-7.7942,0;-4.5,7.7942,0;-3.5,-6.0622,0;-3.5,6.0622,0;-4,-6.9282,0;-4,6.9282,0;1,0,0;-7.933,-12.7404,0;-7.067,-13.2404,0;-7.75,-13.4234,0;-7.933,12.7404,0;-7.067,13.2404,0;-7.75,13.4234,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-6.567,-12.3744,0;-7.433,-11.8744,0;-6.567,12.3744,0;-7.433,11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.067,11.5083,0;-6.933,11.0083,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.933,2.3481,0;-1.067,2.8481,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-5.567,10.6423,0;-6.433,10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.433,3.2141,0;-1.567,3.7141,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-5.067,9.7763,0;-5.933,9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.933,4.0801,0;-2.067,4.5801,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-4.567,8.9103,0;-5.433,8.4103,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-3.433,4.9462,0;-2.567,5.4462,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.067,8.0442,0;-4.933,7.5442,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.933,5.8122,0;-3.067,6.3122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.567,7.1782,0;-4.433,6.6782,0;
Duplicates	ChEBI5658
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5658.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5658.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005500-0000005749/ChEBI5658.sdf