CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189314 (2531378)

Formula C₂₃H₁₉NO₄

MW 373.41

InChIKey RWPKUJVCWISBJL-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 -45.81543

PM7_Total_Energy_ev -4446.72518

PM7_Electronic_Energy_ev -33555.43398

PM7_Dipole_Debye 8.59027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 408.02

PM7_COSMO_Volue_cubic_ang 450.19

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.031

PM7_Global_Hardness_ev 4.0155

PM7_Global_Softness_ev 0.24903498941601296

PM7_Chemical_Potential_ev -5.1625

PM7_Electronigativity_ev 5.1625

PM7_Back_Donation_Energy_ev -1.003875

PM7_Electrophilicity_ev 3.3185663366953055

OPENEYE_Name 3-[4-(3,5-dimethoxybenzoyl)phenyl]-5-methoxy-benzonitrile

SMILES C(#N)c1cc(cc(c1)OC)c2ccc(cc2)C(=O)c3cc(cc(c3)OC)OC

Canonical_SMILES COc1cc(C#N)cc(c1)c1ccc(cc1)C(=O)c1cc(OC)cc(c1)OC

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

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

AuxInfo 1/0/N:21,22,23,2,3,4,5,6,7,8,9,10,11,1,12,13,15,14,16,17,18,19,20,24,25,26,27,28/E:(2,3)(4,5)(6,7)(11,12)(21,22)(27,28)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;;;;s1d6s7;s2d3;s6d8s13;s4d5;d9s10;d7s8;s9d11;d10s11;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:1.7372,-2.9988,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,-1.5013,0;-.0001,-3.0052,0;-.8698,-1.5039,0;.8675,5.2604,0;1.7373,3.7591,0;2.6026,5.2629,0;.8697,-2.5013,0;;0,-1,0;0,2.0104,0;.866,4.2604,0;-.8743,-2.509,0;1.7313,5.7642,0;2.61,4.2578,0;0,3.7604,0;-2.6063,-2.5115,0;2.593,7.2667,0;3.4782,2.759,0;2.6046,-3.4963,0;-.866,4.2604,0;-1.7396,-3.0103,0;1.7284,6.7642,0;3.4767,3.759,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2506,0;.0021,-3.5052,0;-1.3024,-1.2532,0;.4341,5.5098,0;1.7365,3.2591,0;3.0345,5.5148,0;-2.3569,-2.0781,0;-2.8557,-2.9449,0;-3.0397,-2.2621,0;2.8443,6.8344,0;2.3418,7.699,0;3.0253,7.518,0;2.9782,2.7583,0;3.9782,2.7597,0;3.4789,2.259,0;

Duplicates CHEMBL5189314

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189314.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189314.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189314.sdf

Formula	C₂₃H₁₉NO₄
MW	373.41
InChIKey	RWPKUJVCWISBJL-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	-45.81543
PM7_Total_Energy_ev	-4446.72518
PM7_Electronic_Energy_ev	-33555.43398
PM7_Dipole_Debye	8.59027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	408.02
PM7_COSMO_Volue_cubic_ang	450.19
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.031
PM7_Global_Hardness_ev	4.0155
PM7_Global_Softness_ev	0.24903498941601296
PM7_Chemical_Potential_ev	-5.1625
PM7_Electronigativity_ev	5.1625
PM7_Back_Donation_Energy_ev	-1.003875
PM7_Electrophilicity_ev	3.3185663366953055
OPENEYE_Name	3-[4-(3,5-dimethoxybenzoyl)phenyl]-5-methoxy-benzonitrile
SMILES	C(#N)c1cc(cc(c1)OC)c2ccc(cc2)C(=O)c3cc(cc(c3)OC)OC
Canonical_SMILES	COc1cc(C#N)cc(c1)c1ccc(cc1)C(=O)c1cc(OC)cc(c1)OC
InChI	1/C23H19NO4/c1-26-20-9-15(14-24)8-18(10-20)16-4-6-17(7-5-16)23(25)19-11-21(27-2)13-22(12-19)28-3/h4-13H,1-3H3
InChI_3D	1S/C23H19NO4/c1-26-20-9-15(14-24)8-18(10-20)16-4-6-17(7-5-16)23(25)19-11-21(27-2)13-22(12-19)28-3/h4-13H,1-3H3
AuxInfo	1/0/N:21,22,23,2,3,4,5,6,7,8,9,10,11,1,12,13,15,14,16,17,18,19,20,24,25,26,27,28/E:(2,3)(4,5)(6,7)(11,12)(21,22)(27,28)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;;;;s1d6s7;s2d3;s6d8s13;s4d5;d9s10;d7s8;s9d11;d10s11;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:1.7372,-2.9988,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,-1.5013,0;-.0001,-3.0052,0;-.8698,-1.5039,0;.8675,5.2604,0;1.7373,3.7591,0;2.6026,5.2629,0;.8697,-2.5013,0;;0,-1,0;0,2.0104,0;.866,4.2604,0;-.8743,-2.509,0;1.7313,5.7642,0;2.61,4.2578,0;0,3.7604,0;-2.6063,-2.5115,0;2.593,7.2667,0;3.4782,2.759,0;2.6046,-3.4963,0;-.866,4.2604,0;-1.7396,-3.0103,0;1.7284,6.7642,0;3.4767,3.759,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,-1.2506,0;.0021,-3.5052,0;-1.3024,-1.2532,0;.4341,5.5098,0;1.7365,3.2591,0;3.0345,5.5148,0;-2.3569,-2.0781,0;-2.8557,-2.9449,0;-3.0397,-2.2621,0;2.8443,6.8344,0;2.3418,7.699,0;3.0253,7.518,0;2.9782,2.7583,0;3.9782,2.7597,0;3.4789,2.259,0;
Duplicates	CHEMBL5189314
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189314.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189314.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189314.sdf