CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178683_s0 (94794)

Formula C₂₀H₄₀O

MW 296.54

InChIKey HKRYKDQSFPAHCR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 7

Chiral_Centers 2

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 8.04

logP 6.9388

PSA 17.07

MR 98.454

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.07744

PM7_Total_Energy_ev -3294.23931

PM7_Electronic_Energy_ev -26791.38456

PM7_Dipole_Debye 3.2697

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.056

PM7_LUMO_Energy_ev 0.862

PM7_COSMO_Area_square_ang 417.58

PM7_COSMO_Volue_cubic_ang 461.12

PM7_Electron_Affinity_ev -0.862

PM7_Ionization_Energy_ev 10.056

PM7_Energy_Gap_ev 10.918

PM7_Global_Hardness_ev 5.459

PM7_Global_Softness_ev 0.18318373328448434

PM7_Chemical_Potential_ev -4.597

PM7_Electronigativity_ev 4.597

PM7_Back_Donation_Energy_ev -1.36475

PM7_Electrophilicity_ev 1.9355567869573183

OPENEYE_Name (6~{R},14~{R})-6,14-dimethyloctadecan-2-one

SMILES C(=O)(C)CCCC(C)CCCCCCCC(C)CCCC

Canonical_SMILES CCCC[C@H](CCCCCCC[C@H](CCCC(=O)C)C)C

InChI 1/C20H40O/c1-5-6-13-18(2)14-10-8-7-9-11-15-19(3)16-12-17-20(4)21/h18-19H,5-17H2,1-4H3

InChI_3D 1S/C20H40O/c1-5-6-13-18(2)14-10-8-7-9-11-15-19(3)16-12-17-20(4)21/h18-19H,5-17H2,1-4H3/t18-,19-/m1/s1

AuxInfo 1/0/N:3,5,4,2,7,9,10,12,11,14,13,8,16,18,17,15,6,20,19,1,21/rA:61cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s3;s6;s7;;s10;s10;s11;s12;s8;s9;s13;s14;s4s15s17;s5s16s18;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;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;s20;/rC:;-.5,-.866,0;.1962,11.6603,0;-1.134,3.9641,0;-3.7679,10.5263,0;-.5,.866,0;-.6699,11.1603,0;-1,1.7321,0;-1.5359,10.6603,0;-4,6.9282,0;-3.5,6.0622,0;-4.5,7.7942,0;-3,5.1962,0;-5,8.6603,0;-1.5,2.5981,0;-2.4019,10.1603,0;-2.5,4.3301,0;-4.134,9.1603,0;-2,3.4641,0;-3.2679,9.6603,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.4462,11.2272,0;-.0538,12.0933,0;.6292,11.9103,0;-1.384,4.3971,0;-.884,3.5311,0;-.701,4.2141,0;-4.201,10.2763,0;-3.3349,10.7763,0;-4.0179,10.9593,0;-.933,.616,0;-.067,1.116,0;-.9199,11.5933,0;-.4199,10.7272,0;-1.433,1.4821,0;-.567,1.9821,0;-1.2859,10.2272,0;-1.7859,11.0933,0;-4.433,6.6782,0;-3.567,7.1782,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.433,8.4103,0;-5.25,9.0933,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.1519,9.7272,0;-2.6519,10.5933,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.384,9.5933,0;-3.884,8.7272,0;-2.433,3.2141,0;-3.0179,9.2272,0;

Duplicates ChEBI178683_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178683_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178683_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178683_s0.sdf

Formula	C₂₀H₄₀O
MW	296.54
InChIKey	HKRYKDQSFPAHCR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	7
Chiral_Centers	2
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	8.04
logP	6.9388
PSA	17.07
MR	98.454
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.07744
PM7_Total_Energy_ev	-3294.23931
PM7_Electronic_Energy_ev	-26791.38456
PM7_Dipole_Debye	3.2697
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.056
PM7_LUMO_Energy_ev	0.862
PM7_COSMO_Area_square_ang	417.58
PM7_COSMO_Volue_cubic_ang	461.12
PM7_Electron_Affinity_ev	-0.862
PM7_Ionization_Energy_ev	10.056
PM7_Energy_Gap_ev	10.918
PM7_Global_Hardness_ev	5.459
PM7_Global_Softness_ev	0.18318373328448434
PM7_Chemical_Potential_ev	-4.597
PM7_Electronigativity_ev	4.597
PM7_Back_Donation_Energy_ev	-1.36475
PM7_Electrophilicity_ev	1.9355567869573183
OPENEYE_Name	(6~{R},14~{R})-6,14-dimethyloctadecan-2-one
SMILES	C(=O)(C)CCCC(C)CCCCCCCC(C)CCCC
Canonical_SMILES	CCCC[C@H](CCCCCCC[C@H](CCCC(=O)C)C)C
InChI	1/C20H40O/c1-5-6-13-18(2)14-10-8-7-9-11-15-19(3)16-12-17-20(4)21/h18-19H,5-17H2,1-4H3
InChI_3D	1S/C20H40O/c1-5-6-13-18(2)14-10-8-7-9-11-15-19(3)16-12-17-20(4)21/h18-19H,5-17H2,1-4H3/t18-,19-/m1/s1
AuxInfo	1/0/N:3,5,4,2,7,9,10,12,11,14,13,8,16,18,17,15,6,20,19,1,21/rA:61cCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s3;s6;s7;;s10;s10;s11;s12;s8;s9;s13;s14;s4s15s17;s5s16s18;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;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;s20;/rC:;-.5,-.866,0;.1962,11.6603,0;-1.134,3.9641,0;-3.7679,10.5263,0;-.5,.866,0;-.6699,11.1603,0;-1,1.7321,0;-1.5359,10.6603,0;-4,6.9282,0;-3.5,6.0622,0;-4.5,7.7942,0;-3,5.1962,0;-5,8.6603,0;-1.5,2.5981,0;-2.4019,10.1603,0;-2.5,4.3301,0;-4.134,9.1603,0;-2,3.4641,0;-3.2679,9.6603,0;1,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.4462,11.2272,0;-.0538,12.0933,0;.6292,11.9103,0;-1.384,4.3971,0;-.884,3.5311,0;-.701,4.2141,0;-4.201,10.2763,0;-3.3349,10.7763,0;-4.0179,10.9593,0;-.933,.616,0;-.067,1.116,0;-.9199,11.5933,0;-.4199,10.7272,0;-1.433,1.4821,0;-.567,1.9821,0;-1.2859,10.2272,0;-1.7859,11.0933,0;-4.433,6.6782,0;-3.567,7.1782,0;-3.067,6.3122,0;-3.933,5.8122,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.567,5.4462,0;-3.433,4.9462,0;-5.433,8.4103,0;-5.25,9.0933,0;-1.933,2.3481,0;-1.067,2.8481,0;-2.1519,9.7272,0;-2.6519,10.5933,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.384,9.5933,0;-3.884,8.7272,0;-2.433,3.2141,0;-3.0179,9.2272,0;
Duplicates	ChEBI178683_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178683_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178683_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178683_s0.sdf