CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189208 (2531265)

Formula C₂₃H₂₁NO₅

MW 391.42

InChIKey HTAXXDZFQNKTJL-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.4827

PSA 73.86

MR 110.356

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.27631

PM7_Total_Energy_ev -4770.26298

PM7_Electronic_Energy_ev -37226.6405

PM7_Dipole_Debye 6.62747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.115

PM7_LUMO_Energy_ev -0.75

PM7_COSMO_Area_square_ang 418.15

PM7_COSMO_Volue_cubic_ang 463.77

PM7_Electron_Affinity_ev 0.75

PM7_Ionization_Energy_ev 9.115

PM7_Energy_Gap_ev 8.365

PM7_Global_Hardness_ev 4.1825

PM7_Global_Softness_ev 0.2390914524805738

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -1.045625

PM7_Electrophilicity_ev 2.9084944710101612

OPENEYE_Name methyl 3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]benzoate

SMILES c1cc(cc(c1)OC)c2cc(ccc2OC)C(=O)Nc3cccc(c3)C(=O)OC

Canonical_SMILES COc1cccc(c1)c1cc(ccc1OC)C(=O)Nc1cccc(c1)C(=O)OC

InChI 1/C23H21NO5/c1-27-19-9-5-6-15(13-19)20-14-16(10-11-21(20)28-2)22(25)24-18-8-4-7-17(12-18)23(26)29-3/h4-14H,1-3H3,(H,24,25)/f/h24H

InChI_3D 1S/C23H21NO5/c1-27-19-9-5-6-15(13-19)20-14-16(10-11-21(20)28-2)22(25)24-18-8-4-7-17(12-18)23(26)29-3/h4-14H,1-3H3,(H,24,25)

AuxInfo 1/1/N:21,22,23,2,1,3,4,6,7,5,8,11,10,9,12,14,15,16,17,13,18,19,20,24,25,26,27,28,29/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2;s1;d5;;;;s3d10;s9s12;s5d9;s4d11;d6s11;d7s10;s8d13;s14;s15;;;;s16s19;d19;d20;s17s21;s18s22;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:-.8675,.4975,0;6.9409,2.0093,0;;6.9365,3.0093,0;3.4723,-1.0011,0;6.0711,1.5054,0;-.8675,1.5027,0;2.6026,-1.505,0;2.6026,.5002,0;.8675,1.5027,0;5.2014,3.0067,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-.0011,0;6.0712,3.5106,0;5.197,2.0015,0;0,2.0104,0;1.7284,-1.0089,0;4.3332,.5002,0;6.0711,4.5106,0;-.866,3.5104,0;.8646,-2.5102,0;6.9371,6.0106,0;4.3317,1.5002,0;5.2,.0015,0;5.2051,5.0105,0;0,3.0104,0;.8631,-1.5102,0;6.9371,5.0106,0;-1.3001,.2469,0;7.3747,1.7606,0;0,-.5,0;7.3692,3.26,0;3.9061,-1.2498,0;6.0734,1.0054,0;-1.3012,1.7514,0;2.6048,-2.005,0;2.6025,1.0002,0;1.3012,1.7514,0;4.7687,3.2573,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.3646,-2.5094,0;.3646,-2.5109,0;.8654,-3.0102,0;7.4371,6.0106,0;6.4371,6.0106,0;6.937,6.5106,0;3.8983,1.7496,0;

Duplicates CHEMBL5189208

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189208.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189208.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189208.sdf

Formula	C₂₃H₂₁NO₅
MW	391.42
InChIKey	HTAXXDZFQNKTJL-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.4827
PSA	73.86
MR	110.356
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.27631
PM7_Total_Energy_ev	-4770.26298
PM7_Electronic_Energy_ev	-37226.6405
PM7_Dipole_Debye	6.62747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.115
PM7_LUMO_Energy_ev	-0.75
PM7_COSMO_Area_square_ang	418.15
PM7_COSMO_Volue_cubic_ang	463.77
PM7_Electron_Affinity_ev	0.75
PM7_Ionization_Energy_ev	9.115
PM7_Energy_Gap_ev	8.365
PM7_Global_Hardness_ev	4.1825
PM7_Global_Softness_ev	0.2390914524805738
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-1.045625
PM7_Electrophilicity_ev	2.9084944710101612
OPENEYE_Name	methyl 3-[[4-methoxy-3-(3-methoxyphenyl)benzoyl]amino]benzoate
SMILES	c1cc(cc(c1)OC)c2cc(ccc2OC)C(=O)Nc3cccc(c3)C(=O)OC
Canonical_SMILES	COc1cccc(c1)c1cc(ccc1OC)C(=O)Nc1cccc(c1)C(=O)OC
InChI	1/C23H21NO5/c1-27-19-9-5-6-15(13-19)20-14-16(10-11-21(20)28-2)22(25)24-18-8-4-7-17(12-18)23(26)29-3/h4-14H,1-3H3,(H,24,25)/f/h24H
InChI_3D	1S/C23H21NO5/c1-27-19-9-5-6-15(13-19)20-14-16(10-11-21(20)28-2)22(25)24-18-8-4-7-17(12-18)23(26)29-3/h4-14H,1-3H3,(H,24,25)
AuxInfo	1/1/N:21,22,23,2,1,3,4,6,7,5,8,11,10,9,12,14,15,16,17,13,18,19,20,24,25,26,27,28,29/F:m/rA:50nCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s2;s1;d5;;;;s3d10;s9s12;s5d9;s4d11;d6s11;d7s10;s8d13;s14;s15;;;;s16s19;d19;d20;s17s21;s18s22;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;/rC:-.8675,.4975,0;6.9409,2.0093,0;;6.9365,3.0093,0;3.4723,-1.0011,0;6.0711,1.5054,0;-.8675,1.5027,0;2.6026,-1.505,0;2.6026,.5002,0;.8675,1.5027,0;5.2014,3.0067,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-.0011,0;6.0712,3.5106,0;5.197,2.0015,0;0,2.0104,0;1.7284,-1.0089,0;4.3332,.5002,0;6.0711,4.5106,0;-.866,3.5104,0;.8646,-2.5102,0;6.9371,6.0106,0;4.3317,1.5002,0;5.2,.0015,0;5.2051,5.0105,0;0,3.0104,0;.8631,-1.5102,0;6.9371,5.0106,0;-1.3001,.2469,0;7.3747,1.7606,0;0,-.5,0;7.3692,3.26,0;3.9061,-1.2498,0;6.0734,1.0054,0;-1.3012,1.7514,0;2.6048,-2.005,0;2.6025,1.0002,0;1.3012,1.7514,0;4.7687,3.2573,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.3646,-2.5094,0;.3646,-2.5109,0;.8654,-3.0102,0;7.4371,6.0106,0;6.4371,6.0106,0;6.937,6.5106,0;3.8983,1.7496,0;
Duplicates	CHEMBL5189208
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189208.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189208.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189208.sdf