CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196109 (2538865)

Formula C₂₃H₁₉NO₄

MW 373.41

InChIKey XKQWODIDANUIHF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 4.48208

PSA 68.55

MR 105.944

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.18237

PM7_Total_Energy_ev -4446.44169

PM7_Electronic_Energy_ev -35247.84063

PM7_Dipole_Debye 3.1308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.441

PM7_LUMO_Energy_ev -1.099

PM7_COSMO_Area_square_ang 394.33

PM7_COSMO_Volue_cubic_ang 453.45

PM7_Electron_Affinity_ev 1.099

PM7_Ionization_Energy_ev 9.441

PM7_Energy_Gap_ev 8.342

PM7_Global_Hardness_ev 4.171

PM7_Global_Softness_ev 0.2397506593143131

PM7_Chemical_Potential_ev -5.27

PM7_Electronigativity_ev 5.27

PM7_Back_Donation_Energy_ev -1.04275

PM7_Electrophilicity_ev 3.3292855430352435

OPENEYE_Name 3-(4-benzoyl-2,5-dimethoxy-phenyl)-5-methoxy-benzonitrile

SMILES C(#N)c1cc(cc(c1)OC)c2cc(c(cc2OC)C(=O)c3ccccc3)OC

Canonical_SMILES COc1cc(C#N)cc(c1)c1cc(OC)c(cc1OC)C(=O)c1ccccc1

InChI 1/C23H19NO4/c1-26-18-10-15(14-24)9-17(11-18)19-12-22(28-3)20(13-21(19)27-2)23(25)16-7-5-4-6-8-16/h4-13H,1-3H3

InChI_3D 1S/C23H19NO4/c1-26-18-10-15(14-24)9-17(11-18)19-12-22(28-3)20(13-21(19)27-2)23(25)16-7-5-4-6-8-16/h4-13H,1-3H3

AuxInfo 1/0/N:21,23,22,2,3,4,5,6,7,8,9,10,11,1,12,15,13,17,14,16,19,18,20,24,25,26,28,27/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;;;;s1d7s8;s7d9;d10s13;d5s6;s11;d8s9;s10d16;d11s14;s15s16;;;;t1;d20;s17s21;s18s22;s19s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:4.3178,8.2743,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4635,6.7667,0;5.1986,6.7768,0;4.3399,5.2692,0;1.7313,5.7642,0;1.7373,3.7591,0;4.3251,7.2743,0;3.4664,5.7667,0;2.6026,5.2629,0;0,2.0104,0;.866,4.2604,0;5.2104,5.7717,0;.8675,5.2604,0;2.61,4.2578,0;0,3.7604,0;6.9424,5.7819,0;-.0007,6.7592,0;3.4782,2.759,0;4.3105,9.2742,0;-.866,4.2604,0;6.0793,5.2768,0;.0007,5.7592,0;3.4767,3.759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.029,7.0142,0;5.6294,7.0306,0;4.3413,4.7692,0;1.7299,6.2642,0;1.7365,3.2591,0;6.6899,6.2134,0;7.1949,5.3503,0;7.3739,6.0344,0;.4993,6.7599,0;-.5007,6.7584,0;-.0015,7.2592,0;2.9782,2.7583,0;3.9782,2.7597,0;3.4789,2.259,0;

Duplicates CHEMBL5196109

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196109.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196109.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196109.sdf

Formula	C₂₃H₁₉NO₄
MW	373.41
InChIKey	XKQWODIDANUIHF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	4.48208
PSA	68.55
MR	105.944
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.18237
PM7_Total_Energy_ev	-4446.44169
PM7_Electronic_Energy_ev	-35247.84063
PM7_Dipole_Debye	3.1308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.441
PM7_LUMO_Energy_ev	-1.099
PM7_COSMO_Area_square_ang	394.33
PM7_COSMO_Volue_cubic_ang	453.45
PM7_Electron_Affinity_ev	1.099
PM7_Ionization_Energy_ev	9.441
PM7_Energy_Gap_ev	8.342
PM7_Global_Hardness_ev	4.171
PM7_Global_Softness_ev	0.2397506593143131
PM7_Chemical_Potential_ev	-5.27
PM7_Electronigativity_ev	5.27
PM7_Back_Donation_Energy_ev	-1.04275
PM7_Electrophilicity_ev	3.3292855430352435
OPENEYE_Name	3-(4-benzoyl-2,5-dimethoxy-phenyl)-5-methoxy-benzonitrile
SMILES	C(#N)c1cc(cc(c1)OC)c2cc(c(cc2OC)C(=O)c3ccccc3)OC
Canonical_SMILES	COc1cc(C#N)cc(c1)c1cc(OC)c(cc1OC)C(=O)c1ccccc1
InChI	1/C23H19NO4/c1-26-18-10-15(14-24)9-17(11-18)19-12-22(28-3)20(13-21(19)27-2)23(25)16-7-5-4-6-8-16/h4-13H,1-3H3
InChI_3D	1S/C23H19NO4/c1-26-18-10-15(14-24)9-17(11-18)19-12-22(28-3)20(13-21(19)27-2)23(25)16-7-5-4-6-8-16/h4-13H,1-3H3
AuxInfo	1/0/N:21,23,22,2,3,4,5,6,7,8,9,10,11,1,12,15,13,17,14,16,19,18,20,24,25,26,28,27/E:(5,6)(7,8)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;s3;d4;;;;;;s1d7s8;s7d9;d10s13;d5s6;s11;d8s9;s10d16;d11s14;s15s16;;;;t1;d20;s17s21;s18s22;s19s23;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:4.3178,8.2743,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4635,6.7667,0;5.1986,6.7768,0;4.3399,5.2692,0;1.7313,5.7642,0;1.7373,3.7591,0;4.3251,7.2743,0;3.4664,5.7667,0;2.6026,5.2629,0;0,2.0104,0;.866,4.2604,0;5.2104,5.7717,0;.8675,5.2604,0;2.61,4.2578,0;0,3.7604,0;6.9424,5.7819,0;-.0007,6.7592,0;3.4782,2.759,0;4.3105,9.2742,0;-.866,4.2604,0;6.0793,5.2768,0;.0007,5.7592,0;3.4767,3.759,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.029,7.0142,0;5.6294,7.0306,0;4.3413,4.7692,0;1.7299,6.2642,0;1.7365,3.2591,0;6.6899,6.2134,0;7.1949,5.3503,0;7.3739,6.0344,0;.4993,6.7599,0;-.5007,6.7584,0;-.0015,7.2592,0;2.9782,2.7583,0;3.9782,2.7597,0;3.4789,2.259,0;
Duplicates	CHEMBL5196109
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196109.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196109.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196109.sdf