CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191279 (105116)

Formula C₃₀H₆₀O

MW 436.8

InChIKey ISKFXOKNNWWGBM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 31

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 27

Unbranched_Chain 28

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 13.46

logP 11.128

PSA 17.07

MR 146.524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.05292

PM7_Total_Energy_ev -4793.81484

PM7_Electronic_Energy_ev -50009.07687

PM7_Dipole_Debye 2.84857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.002

PM7_LUMO_Energy_ev 0.91

PM7_COSMO_Area_square_ang 550.31

PM7_COSMO_Volue_cubic_ang 700.93

PM7_Electron_Affinity_ev -0.91

PM7_Ionization_Energy_ev 10.002

PM7_Energy_Gap_ev 10.912

PM7_Global_Hardness_ev 5.456

PM7_Global_Softness_ev 0.18328445747800587

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -1.364

PM7_Electrophilicity_ev 1.8938889296187684

OPENEYE_Name triacontan-2-one

SMILES C(=O)(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C

InChI 1/C30H60O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(2)31/h3-29H2,1-2H3

InChI_3D 1S/C30H60O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(2)31/h3-29H2,1-2H3

AuxInfo 1/0/N:3,2,5,7,9,11,13,15,17,19,21,23,25,27,29,30,28,26,24,22,20,18,16,14,12,10,8,6,4,1,31/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;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;/rC:;-.5,-.866,0;-14,24.2487,0;-.5,.866,0;-13.5,23.3827,0;-1,1.7321,0;-13,22.5167,0;-1.5,2.5981,0;-12.5,21.6506,0;-2,3.4641,0;-12,20.7846,0;-2.5,4.3301,0;-11.5,19.9186,0;-3,5.1962,0;-11,19.0526,0;-3.5,6.0622,0;-10.5,18.1865,0;-4,6.9282,0;-10,17.3205,0;-4.5,7.7942,0;-9.5,16.4545,0;-5,8.6603,0;-9,15.5885,0;-5.5,9.5263,0;-8.5,14.7224,0;-6,10.3923,0;-8,13.8564,0;-6.5,11.2583,0;-7.5,12.9904,0;-7,12.1244,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-13.567,24.4987,0;-14.433,23.9987,0;-14.25,24.6817,0;-.933,.616,0;-.067,1.116,0;-13.933,23.1327,0;-13.067,23.6327,0;-1.433,1.4821,0;-.567,1.9821,0;-13.433,22.2667,0;-12.567,22.7667,0;-1.933,2.3481,0;-1.067,2.8481,0;-12.933,21.4006,0;-12.067,21.9006,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.433,20.5346,0;-11.567,21.0346,0;-2.933,4.0801,0;-2.067,4.5801,0;-11.933,19.6686,0;-11.067,20.1686,0;-2.567,5.4462,0;-3.433,4.9462,0;-11.433,18.8026,0;-10.567,19.3026,0;-3.067,6.3122,0;-3.933,5.8122,0;-10.933,17.9365,0;-10.067,18.4365,0;-3.567,7.1782,0;-4.433,6.6782,0;-10.433,17.0705,0;-9.567,17.5705,0;-4.067,8.0442,0;-4.933,7.5442,0;-9.933,16.2045,0;-9.067,16.7045,0;-4.567,8.9103,0;-5.433,8.4103,0;-9.433,15.3385,0;-8.567,15.8385,0;-5.067,9.7763,0;-5.933,9.2763,0;-8.933,14.4724,0;-8.067,14.9724,0;-5.567,10.6423,0;-6.433,10.1423,0;-8.433,13.6064,0;-7.567,14.1064,0;-6.067,11.5083,0;-6.933,11.0083,0;-7.933,12.7404,0;-7.067,13.2404,0;-6.567,12.3744,0;-7.433,11.8744,0;

Duplicates ChEBI191279

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191279.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191279.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191279.sdf

Formula	C₃₀H₆₀O
MW	436.8
InChIKey	ISKFXOKNNWWGBM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	31
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	27
Unbranched_Chain	28
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	13.46
logP	11.128
PSA	17.07
MR	146.524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.05292
PM7_Total_Energy_ev	-4793.81484
PM7_Electronic_Energy_ev	-50009.07687
PM7_Dipole_Debye	2.84857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.002
PM7_LUMO_Energy_ev	0.91
PM7_COSMO_Area_square_ang	550.31
PM7_COSMO_Volue_cubic_ang	700.93
PM7_Electron_Affinity_ev	-0.91
PM7_Ionization_Energy_ev	10.002
PM7_Energy_Gap_ev	10.912
PM7_Global_Hardness_ev	5.456
PM7_Global_Softness_ev	0.18328445747800587
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-1.364
PM7_Electrophilicity_ev	1.8938889296187684
OPENEYE_Name	triacontan-2-one
SMILES	C(=O)(C)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)C
InChI	1/C30H60O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(2)31/h3-29H2,1-2H3
InChI_3D	1S/C30H60O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(2)31/h3-29H2,1-2H3
AuxInfo	1/0/N:3,2,5,7,9,11,13,15,17,19,21,23,25,27,29,30,28,26,24,22,20,18,16,14,12,10,8,6,4,1,31/rA:91nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;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;/rC:;-.5,-.866,0;-14,24.2487,0;-.5,.866,0;-13.5,23.3827,0;-1,1.7321,0;-13,22.5167,0;-1.5,2.5981,0;-12.5,21.6506,0;-2,3.4641,0;-12,20.7846,0;-2.5,4.3301,0;-11.5,19.9186,0;-3,5.1962,0;-11,19.0526,0;-3.5,6.0622,0;-10.5,18.1865,0;-4,6.9282,0;-10,17.3205,0;-4.5,7.7942,0;-9.5,16.4545,0;-5,8.6603,0;-9,15.5885,0;-5.5,9.5263,0;-8.5,14.7224,0;-6,10.3923,0;-8,13.8564,0;-6.5,11.2583,0;-7.5,12.9904,0;-7,12.1244,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-13.567,24.4987,0;-14.433,23.9987,0;-14.25,24.6817,0;-.933,.616,0;-.067,1.116,0;-13.933,23.1327,0;-13.067,23.6327,0;-1.433,1.4821,0;-.567,1.9821,0;-13.433,22.2667,0;-12.567,22.7667,0;-1.933,2.3481,0;-1.067,2.8481,0;-12.933,21.4006,0;-12.067,21.9006,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.433,20.5346,0;-11.567,21.0346,0;-2.933,4.0801,0;-2.067,4.5801,0;-11.933,19.6686,0;-11.067,20.1686,0;-2.567,5.4462,0;-3.433,4.9462,0;-11.433,18.8026,0;-10.567,19.3026,0;-3.067,6.3122,0;-3.933,5.8122,0;-10.933,17.9365,0;-10.067,18.4365,0;-3.567,7.1782,0;-4.433,6.6782,0;-10.433,17.0705,0;-9.567,17.5705,0;-4.067,8.0442,0;-4.933,7.5442,0;-9.933,16.2045,0;-9.067,16.7045,0;-4.567,8.9103,0;-5.433,8.4103,0;-9.433,15.3385,0;-8.567,15.8385,0;-5.067,9.7763,0;-5.933,9.2763,0;-8.933,14.4724,0;-8.067,14.9724,0;-5.567,10.6423,0;-6.433,10.1423,0;-8.433,13.6064,0;-7.567,14.1064,0;-6.067,11.5083,0;-6.933,11.0083,0;-7.933,12.7404,0;-7.067,13.2404,0;-6.567,12.3744,0;-7.433,11.8744,0;
Duplicates	ChEBI191279
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191279.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191279.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191279.sdf