CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190182 (2532355)

Formula C₂₁H₁₉NO₄

MW 349.39

InChIKey FFDZBJXTUCRQFT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.4017

PSA 67.79

MR 101.099

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.52826

PM7_Total_Energy_ev -4202.26612

PM7_Electronic_Energy_ev -31304.4956

PM7_Dipole_Debye 4.65708

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.607

PM7_LUMO_Energy_ev -0.662

PM7_COSMO_Area_square_ang 375.66

PM7_COSMO_Volue_cubic_ang 416.35

PM7_Electron_Affinity_ev 0.662

PM7_Ionization_Energy_ev 8.607

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 2.703409723096287

OPENEYE_Name ~{N}-(4-hydroxyphenyl)-4-methoxy-3-(3-methoxyphenyl)benzamide

SMILES c1cc(cc(c1)OC)c2cc(ccc2OC)C(=O)Nc3ccc(cc3)O

Canonical_SMILES COc1cccc(c1)c1cc(ccc1OC)C(=O)Nc1ccc(cc1)O

InChI 1/C21H19NO4/c1-25-18-5-3-4-14(12-18)19-13-15(6-11-20(19)26-2)21(24)22-16-7-9-17(23)10-8-16/h3-13,23H,1-2H3,(H,22,24)/f/h22H

InChI_3D 1S/C21H19NO4/c1-25-18-5-3-4-14(12-18)19-13-15(6-11-20(19)26-2)21(24)22-16-7-9-17(23)10-8-16/h3-13,23H,1-2H3,(H,22,24)

AuxInfo 1/1/N:20,21,1,2,6,3,4,5,8,9,7,11,10,12,14,15,16,17,13,18,19,22,24,23,25,26/E:(7,8)(9,10)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4;s5;;;s2d11;s10s12;s3d10;s4d5;s8d9;d6s11;s7d13;s14;;;s15s19;d19;s16;s17s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s24;/rC:-.8675,.4975,0;;3.4723,-1.0011,0;5.1926,3.0015,0;6.0623,1.5003,0;-.8675,1.5027,0;2.6026,-1.505,0;6.0623,3.5054,0;6.9321,2.0042,0;2.6026,.5002,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-.0011,0;5.197,2.0015,0;6.9365,3.0093,0;0,2.0104,0;1.7284,-1.0089,0;4.3332,.5002,0;-.866,3.5104,0;.8646,-2.5102,0;4.3317,1.5002,0;5.2,.0015,0;7.8018,3.5106,0;0,3.0104,0;.8631,-1.5102,0;-1.3001,.2469,0;0,-.5,0;3.9061,-1.2498,0;4.7588,3.2503,0;6.0623,1.0003,0;-1.3012,1.7514,0;2.6048,-2.005,0;6.0601,4.0054,0;7.3647,1.7536,0;2.6025,1.0002,0;1.3012,1.7514,0;-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;3.8983,1.7496,0;7.801,4.0106,0;

Duplicates CHEMBL5190182

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190182.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190182.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190182.sdf

Formula	C₂₁H₁₉NO₄
MW	349.39
InChIKey	FFDZBJXTUCRQFT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.4017
PSA	67.79
MR	101.099
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.52826
PM7_Total_Energy_ev	-4202.26612
PM7_Electronic_Energy_ev	-31304.4956
PM7_Dipole_Debye	4.65708
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.607
PM7_LUMO_Energy_ev	-0.662
PM7_COSMO_Area_square_ang	375.66
PM7_COSMO_Volue_cubic_ang	416.35
PM7_Electron_Affinity_ev	0.662
PM7_Ionization_Energy_ev	8.607
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	2.703409723096287
OPENEYE_Name	~{N}-(4-hydroxyphenyl)-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILES	c1cc(cc(c1)OC)c2cc(ccc2OC)C(=O)Nc3ccc(cc3)O
Canonical_SMILES	COc1cccc(c1)c1cc(ccc1OC)C(=O)Nc1ccc(cc1)O
InChI	1/C21H19NO4/c1-25-18-5-3-4-14(12-18)19-13-15(6-11-20(19)26-2)21(24)22-16-7-9-17(23)10-8-16/h3-13,23H,1-2H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H19NO4/c1-25-18-5-3-4-14(12-18)19-13-15(6-11-20(19)26-2)21(24)22-16-7-9-17(23)10-8-16/h3-13,23H,1-2H3,(H,22,24)
AuxInfo	1/1/N:20,21,1,2,6,3,4,5,8,9,7,11,10,12,14,15,16,17,13,18,19,22,24,23,25,26/E:(7,8)(9,10)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4;s5;;;s2d11;s10s12;s3d10;s4d5;s8d9;d6s11;s7d13;s14;;;s15s19;d19;s16;s17s20;s18s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;s24;/rC:-.8675,.4975,0;;3.4723,-1.0011,0;5.1926,3.0015,0;6.0623,1.5003,0;-.8675,1.5027,0;2.6026,-1.505,0;6.0623,3.5054,0;6.9321,2.0042,0;2.6026,.5002,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;3.4679,-.0011,0;5.197,2.0015,0;6.9365,3.0093,0;0,2.0104,0;1.7284,-1.0089,0;4.3332,.5002,0;-.866,3.5104,0;.8646,-2.5102,0;4.3317,1.5002,0;5.2,.0015,0;7.8018,3.5106,0;0,3.0104,0;.8631,-1.5102,0;-1.3001,.2469,0;0,-.5,0;3.9061,-1.2498,0;4.7588,3.2503,0;6.0623,1.0003,0;-1.3012,1.7514,0;2.6048,-2.005,0;6.0601,4.0054,0;7.3647,1.7536,0;2.6025,1.0002,0;1.3012,1.7514,0;-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;3.8983,1.7496,0;7.801,4.0106,0;
Duplicates	CHEMBL5190182
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190182.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190182.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190182.sdf