CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183896 (98643)

Formula C₂₁H₂₆O₄

MW 342.43

InChIKey OOGZWXIAHJKVAH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 13

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.9595

PSA 77.76

MR 100.842

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.37549

PM7_Total_Energy_ev -4112.56214

PM7_Electronic_Energy_ev -29946.54554

PM7_Dipole_Debye 3.341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.433

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 399.54

PM7_COSMO_Volue_cubic_ang 436.29

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 9.433

PM7_Energy_Gap_ev 8.853

PM7_Global_Hardness_ev 4.4265

PM7_Global_Softness_ev 0.22591212018524795

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -1.106625

PM7_Electrophilicity_ev 2.8312484186151585

OPENEYE_Name 9-phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-one

SMILES c1ccc(cc1)CCCCCCCCC(=O)c2c(cc(cc2O)O)O

Canonical_SMILES Oc1cc(O)c(c(c1)O)C(=O)CCCCCCCCc1ccccc1

InChI 1/C21H26O4/c22-17-14-19(24)21(20(25)15-17)18(23)13-9-4-2-1-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,14-15,22,24-25H,1-4,6,9-10,13H2

InChI_3D 1S/C21H26O4/c22-17-14-19(24)21(20(25)15-17)18(23)13-9-4-2-1-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,14-15,22,24-25H,1-4,6,9-10,13H2

AuxInfo 1/0/N:20,21,18,19,1,16,2,3,17,14,4,5,15,6,7,9,10,13,11,12,8,23,22,24,25/E:(7,8)(11,12)(14,15)(19,20)(24,25)/rA:51nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s8;s9;s13;s14;s15;s16;s17;s18;s19s20;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,13.0157,0;2.601,11.5155,0;.866,11.5104,0;0,2.0104,0;2.5981,12.5207,0;.8631,12.5156,0;1.735,11.0053,0;0,11.0104,0;0,3.0104,0;0,10.0104,0;0,4.0104,0;0,9.0104,0;0,5.0104,0;0,8.0104,0;0,6.0104,0;0,7.0104,0;-.866,11.5104,0;3.4619,13.0245,0;-.0037,13.0143,0;1.738,10.0053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7276,13.5157,0;3.0355,11.2681,0;-.5,3.0104,0;.5,3.0104,0;.5,10.0104,0;-.5,10.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,9.0104,0;-.5,9.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,7.0104,0;-.5,7.0104,0;3.4597,13.5245,0;-.4364,12.7636,0;2.1717,9.7565,0;

Duplicates ChEBI183896

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183896.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183896.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183896.sdf

Formula	C₂₁H₂₆O₄
MW	342.43
InChIKey	OOGZWXIAHJKVAH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	13
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.9595
PSA	77.76
MR	100.842
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.37549
PM7_Total_Energy_ev	-4112.56214
PM7_Electronic_Energy_ev	-29946.54554
PM7_Dipole_Debye	3.341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.433
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	399.54
PM7_COSMO_Volue_cubic_ang	436.29
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	9.433
PM7_Energy_Gap_ev	8.853
PM7_Global_Hardness_ev	4.4265
PM7_Global_Softness_ev	0.22591212018524795
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-1.106625
PM7_Electrophilicity_ev	2.8312484186151585
OPENEYE_Name	9-phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-one
SMILES	c1ccc(cc1)CCCCCCCCC(=O)c2c(cc(cc2O)O)O
Canonical_SMILES	Oc1cc(O)c(c(c1)O)C(=O)CCCCCCCCc1ccccc1
InChI	1/C21H26O4/c22-17-14-19(24)21(20(25)15-17)18(23)13-9-4-2-1-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,14-15,22,24-25H,1-4,6,9-10,13H2
InChI_3D	1S/C21H26O4/c22-17-14-19(24)21(20(25)15-17)18(23)13-9-4-2-1-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,14-15,22,24-25H,1-4,6,9-10,13H2
AuxInfo	1/0/N:20,21,18,19,1,16,2,3,17,14,4,5,15,6,7,9,10,13,11,12,8,23,22,24,25/E:(7,8)(11,12)(14,15)(19,20)(24,25)/rA:51nCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;d7s8;s8;s9;s13;s14;s15;s16;s17;s18;s19s20;d13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s24;s25;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7291,13.0157,0;2.601,11.5155,0;.866,11.5104,0;0,2.0104,0;2.5981,12.5207,0;.8631,12.5156,0;1.735,11.0053,0;0,11.0104,0;0,3.0104,0;0,10.0104,0;0,4.0104,0;0,9.0104,0;0,5.0104,0;0,8.0104,0;0,6.0104,0;0,7.0104,0;-.866,11.5104,0;3.4619,13.0245,0;-.0037,13.0143,0;1.738,10.0053,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7276,13.5157,0;3.0355,11.2681,0;-.5,3.0104,0;.5,3.0104,0;.5,10.0104,0;-.5,10.0104,0;-.5,4.0104,0;.5,4.0104,0;.5,9.0104,0;-.5,9.0104,0;-.5,5.0104,0;.5,5.0104,0;.5,8.0104,0;-.5,8.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,7.0104,0;-.5,7.0104,0;3.4597,13.5245,0;-.4364,12.7636,0;2.1717,9.7565,0;
Duplicates	ChEBI183896
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183896.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183896.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183896.sdf