CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194654 (2537284)

Formula C₂₂H₂₀O₄

MW 348.4

InChIKey KIIGUICWDQXILT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.26

logP 4.6104

PSA 44.76

MR 101.229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.35714

PM7_Total_Energy_ev -4151.36879

PM7_Electronic_Energy_ev -31214.40108

PM7_Dipole_Debye 4.72021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.174

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 377.13

PM7_COSMO_Volue_cubic_ang 421.28

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 9.174

PM7_Energy_Gap_ev 8.326

PM7_Global_Hardness_ev 4.163

PM7_Global_Softness_ev 0.24021138601969733

PM7_Chemical_Potential_ev -5.011

PM7_Electronigativity_ev 5.011

PM7_Back_Donation_Energy_ev -1.04075

PM7_Electrophilicity_ev 3.015868484266154

OPENEYE_Name phenyl-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone

SMILES c1ccc(cc1)C(=O)c2ccc(cc2)c3cc(c(c(c3)OC)OC)OC

Canonical_SMILES COc1cc(cc(c1OC)OC)c1ccc(cc1)C(=O)c1ccccc1

InChI 1/C22H20O4/c1-24-19-13-18(14-20(25-2)22(19)26-3)15-9-11-17(12-10-15)21(23)16-7-5-4-6-8-16/h4-14H,1-3H3

InChI_3D 1S/C22H20O4/c1-24-19-13-18(14-20(25-2)22(19)26-3)15-9-11-17(12-10-15)21(23)16-7-5-4-6-8-16/h4-14H,1-3H3

AuxInfo 1/0/N:20,21,22,1,2,3,6,7,4,5,8,9,10,11,12,14,15,13,16,17,19,18,23,24,25,26/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(19,20)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11s12;d6s7;s8d9;s10;d11;d16s17;s14s15;;;;d19;s16s20;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7425,5.7681,0;2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;.872,5.2655,0;1.7395,3.763,0;3.4702,6.7656,0;4.3377,5.2631,0;2.6071,5.2656,0;3.4731,5.7656,0;0,2.0104,0;.866,4.2604,0;4.3407,7.2682,0;5.2082,5.7657,0;5.2142,6.7708,0;0,3.7604,0;3.4703,8.7657,0;6.9403,5.7606,0;6.0802,8.2708,0;-.866,4.2604,0;4.3378,8.2682,0;6.0728,5.2631,0;6.0802,7.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.7432,6.2681,0;3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4397,5.5168,0;1.7409,3.263,0;3.0368,7.015,0;4.337,4.7631,0;3.2216,8.3319,0;3.719,9.1994,0;3.0365,9.0144,0;6.6916,6.1943,0;7.189,5.3268,0;7.374,6.0093,0;5.5802,8.2708,0;6.5802,8.2708,0;6.0802,8.7708,0;

Duplicates CHEMBL5194654

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194654.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194654.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194654.sdf

Formula	C₂₂H₂₀O₄
MW	348.4
InChIKey	KIIGUICWDQXILT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.26
logP	4.6104
PSA	44.76
MR	101.229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.35714
PM7_Total_Energy_ev	-4151.36879
PM7_Electronic_Energy_ev	-31214.40108
PM7_Dipole_Debye	4.72021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.174
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	377.13
PM7_COSMO_Volue_cubic_ang	421.28
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	9.174
PM7_Energy_Gap_ev	8.326
PM7_Global_Hardness_ev	4.163
PM7_Global_Softness_ev	0.24021138601969733
PM7_Chemical_Potential_ev	-5.011
PM7_Electronigativity_ev	5.011
PM7_Back_Donation_Energy_ev	-1.04075
PM7_Electrophilicity_ev	3.015868484266154
OPENEYE_Name	phenyl-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
SMILES	c1ccc(cc1)C(=O)c2ccc(cc2)c3cc(c(c(c3)OC)OC)OC
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1ccc(cc1)C(=O)c1ccccc1
InChI	1/C22H20O4/c1-24-19-13-18(14-20(25-2)22(19)26-3)15-9-11-17(12-10-15)21(23)16-7-5-4-6-8-16/h4-14H,1-3H3
InChI_3D	1S/C22H20O4/c1-24-19-13-18(14-20(25-2)22(19)26-3)15-9-11-17(12-10-15)21(23)16-7-5-4-6-8-16/h4-14H,1-3H3
AuxInfo	1/0/N:20,21,22,1,2,3,6,7,4,5,8,9,10,11,12,14,15,13,16,17,19,18,23,24,25,26/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(19,20)(24,25)/rA:46nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;s4d5;d10s11s12;d6s7;s8d9;s10;d11;d16s17;s14s15;;;;d19;s16s20;s17s21;s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;1.7425,5.7681,0;2.61,4.2656,0;-.8675,1.5027,0;.8675,1.5027,0;.872,5.2655,0;1.7395,3.763,0;3.4702,6.7656,0;4.3377,5.2631,0;2.6071,5.2656,0;3.4731,5.7656,0;0,2.0104,0;.866,4.2604,0;4.3407,7.2682,0;5.2082,5.7657,0;5.2142,6.7708,0;0,3.7604,0;3.4703,8.7657,0;6.9403,5.7606,0;6.0802,8.2708,0;-.866,4.2604,0;4.3378,8.2682,0;6.0728,5.2631,0;6.0802,7.2708,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.7432,6.2681,0;3.0434,4.0162,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4397,5.5168,0;1.7409,3.263,0;3.0368,7.015,0;4.337,4.7631,0;3.2216,8.3319,0;3.719,9.1994,0;3.0365,9.0144,0;6.6916,6.1943,0;7.189,5.3268,0;7.374,6.0093,0;5.5802,8.2708,0;6.5802,8.2708,0;6.0802,8.7708,0;
Duplicates	CHEMBL5194654
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194654.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194654.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194654.sdf