CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185068_t0 (99734)

Formula C₂₁H₄₀O₂

MW 324.55

InChIKey QTRYUTJOIDZDOP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 18

Unbranched_Chain 15

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 7.54

logP 6.7961

PSA 34.14

MR 103.461

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.85268

PM7_Total_Energy_ev -3712.43209

PM7_Electronic_Energy_ev -27356.9701

PM7_Dipole_Debye 3.66016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.182

PM7_LUMO_Energy_ev 0.41

PM7_COSMO_Area_square_ang 460.35

PM7_COSMO_Volue_cubic_ang 479.08

PM7_Electron_Affinity_ev -0.41

PM7_Ionization_Energy_ev 10.182

PM7_Energy_Gap_ev 10.592

PM7_Global_Hardness_ev 5.296

PM7_Global_Softness_ev 0.18882175226586104

PM7_Chemical_Potential_ev -4.886

PM7_Electronigativity_ev 4.886

PM7_Back_Donation_Energy_ev -1.324

PM7_Electrophilicity_ev 2.253870468277946

OPENEYE_Name henicosane-4,6-dione

SMILES C(=O)(CC(=O)CCCCCCCCCCCCCCC)CCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)CC(=O)CCC

InChI 1/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h3-19H2,1-2H3

InChI_3D 1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h3-19H2,1-2H3

AuxInfo 1/0/N:4,3,9,8,11,13,15,17,19,21,20,18,16,14,12,10,6,7,5,1,2,22,23/rA:63nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3s6;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;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;/rC:;-1,-1.7321,0;-1.5,2.5981,0;6.5,-14.7224,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;-1,1.7321,0;6,-13.8564,0;0,-3.4641,0;5.5,-12.9904,0;.5,-4.3301,0;5,-12.1244,0;1,-5.1962,0;4.5,-11.2583,0;1.5,-6.0622,0;4,-10.3923,0;2,-6.9282,0;3.5,-9.5263,0;2.5,-7.7942,0;3,-8.6603,0;1,0,0;-2,-1.7321,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;6.933,-14.4724,0;6.067,-14.9724,0;6.75,-15.1555,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-.067,-2.3481,0;-.933,-2.8481,0;-1.433,1.4821,0;-.567,1.9821,0;5.567,-14.1064,0;6.433,-13.6064,0;.433,-3.2141,0;-.433,-3.7141,0;5.067,-13.2404,0;5.933,-12.7404,0;.933,-4.0801,0;.067,-4.5801,0;4.567,-12.3744,0;5.433,-11.8744,0;1.433,-4.9462,0;.567,-5.4462,0;4.067,-11.5083,0;4.933,-11.0083,0;1.933,-5.8122,0;1.067,-6.3122,0;3.567,-10.6423,0;4.433,-10.1423,0;2.433,-6.6782,0;1.567,-7.1782,0;3.067,-9.7763,0;3.933,-9.2763,0;2.933,-7.5442,0;2.067,-8.0442,0;2.567,-8.9103,0;3.433,-8.4103,0;

Duplicates ChEBI185068_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185068_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185068_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185068_t0.sdf

Formula	C₂₁H₄₀O₂
MW	324.55
InChIKey	QTRYUTJOIDZDOP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	18
Unbranched_Chain	15
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	7.54
logP	6.7961
PSA	34.14
MR	103.461
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.85268
PM7_Total_Energy_ev	-3712.43209
PM7_Electronic_Energy_ev	-27356.9701
PM7_Dipole_Debye	3.66016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.182
PM7_LUMO_Energy_ev	0.41
PM7_COSMO_Area_square_ang	460.35
PM7_COSMO_Volue_cubic_ang	479.08
PM7_Electron_Affinity_ev	-0.41
PM7_Ionization_Energy_ev	10.182
PM7_Energy_Gap_ev	10.592
PM7_Global_Hardness_ev	5.296
PM7_Global_Softness_ev	0.18882175226586104
PM7_Chemical_Potential_ev	-4.886
PM7_Electronigativity_ev	4.886
PM7_Back_Donation_Energy_ev	-1.324
PM7_Electrophilicity_ev	2.253870468277946
OPENEYE_Name	henicosane-4,6-dione
SMILES	C(=O)(CC(=O)CCCCCCCCCCCCCCC)CCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)CC(=O)CCC
InChI	1/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h3-19H2,1-2H3
InChI_3D	1S/C21H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)19-20(22)17-4-2/h3-19H2,1-2H3
AuxInfo	1/0/N:4,3,9,8,11,13,15,17,19,21,20,18,16,14,12,10,6,7,5,1,2,22,23/rA:63nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3s6;s4;s7;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s20;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;/rC:;-1,-1.7321,0;-1.5,2.5981,0;6.5,-14.7224,0;-.5,-.866,0;-.5,.866,0;-.5,-2.5981,0;-1,1.7321,0;6,-13.8564,0;0,-3.4641,0;5.5,-12.9904,0;.5,-4.3301,0;5,-12.1244,0;1,-5.1962,0;4.5,-11.2583,0;1.5,-6.0622,0;4,-10.3923,0;2,-6.9282,0;3.5,-9.5263,0;2.5,-7.7942,0;3,-8.6603,0;1,0,0;-2,-1.7321,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;6.933,-14.4724,0;6.067,-14.9724,0;6.75,-15.1555,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-.067,-2.3481,0;-.933,-2.8481,0;-1.433,1.4821,0;-.567,1.9821,0;5.567,-14.1064,0;6.433,-13.6064,0;.433,-3.2141,0;-.433,-3.7141,0;5.067,-13.2404,0;5.933,-12.7404,0;.933,-4.0801,0;.067,-4.5801,0;4.567,-12.3744,0;5.433,-11.8744,0;1.433,-4.9462,0;.567,-5.4462,0;4.067,-11.5083,0;4.933,-11.0083,0;1.933,-5.8122,0;1.067,-6.3122,0;3.567,-10.6423,0;4.433,-10.1423,0;2.433,-6.6782,0;1.567,-7.1782,0;3.067,-9.7763,0;3.933,-9.2763,0;2.933,-7.5442,0;2.067,-8.0442,0;2.567,-8.9103,0;3.433,-8.4103,0;
Duplicates	ChEBI185068_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185068_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185068_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185068_t0.sdf