CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191511 (2533845)

Formula C₂₁H₁₈ClNO₃

MW 367.83

InChIKey FKIMRGUIZJQRFK-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.07

logP 5.3495

PSA 47.56

MR 104.086

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.65416

PM7_Total_Energy_ev -4160.44409

PM7_Electronic_Energy_ev -31060.44446

PM7_Dipole_Debye 6.83879

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 385.29

PM7_COSMO_Volue_cubic_ang 427.53

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 8.249

PM7_Global_Hardness_ev 4.1245

PM7_Global_Softness_ev 0.24245363074312037

PM7_Chemical_Potential_ev -4.9135

PM7_Electronigativity_ev 4.9135

PM7_Back_Donation_Energy_ev -1.031125

PM7_Electrophilicity_ev 2.926716238331919

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

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

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

InChI 1/C21H18ClNO3/c1-25-18-5-3-4-14(12-18)19-13-15(6-11-20(19)26-2)21(24)23-17-9-7-16(22)8-10-17/h3-13H,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C21H18ClNO3/c1-25-18-5-3-4-14(12-18)19-13-15(6-11-20(19)26-2)21(24)23-17-9-7-16(22)8-10-17/h3-13H,1-2H3,(H,23,24)

AuxInfo 1/1/N:20,21,1,2,6,3,8,9,4,5,7,11,10,12,14,18,15,16,13,17,19,26,22,23,24,25/E:(7,8)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4;s5;;;s2d11;s10s12;s3d10;s4d5;d6s11;s7d13;s8d9;s14;;;s15s19;d19;s16s20;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;/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;0,2.0104,0;1.7284,-1.0089,0;6.9365,3.0093,0;4.3332,.5002,0;-.866,3.5104,0;.8646,-2.5102,0;4.3317,1.5002,0;5.2,.0015,0;0,3.0104,0;.8631,-1.5102,0;7.8018,3.5106,0;-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;

Duplicates CHEMBL5191511

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191511.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191511.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191511.sdf

Formula	C₂₁H₁₈ClNO₃
MW	367.83
InChIKey	FKIMRGUIZJQRFK-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.07
logP	5.3495
PSA	47.56
MR	104.086
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.65416
PM7_Total_Energy_ev	-4160.44409
PM7_Electronic_Energy_ev	-31060.44446
PM7_Dipole_Debye	6.83879
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	385.29
PM7_COSMO_Volue_cubic_ang	427.53
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	8.249
PM7_Global_Hardness_ev	4.1245
PM7_Global_Softness_ev	0.24245363074312037
PM7_Chemical_Potential_ev	-4.9135
PM7_Electronigativity_ev	4.9135
PM7_Back_Donation_Energy_ev	-1.031125
PM7_Electrophilicity_ev	2.926716238331919
OPENEYE_Name	~{N}-(4-chlorophenyl)-4-methoxy-3-(3-methoxyphenyl)benzamide
SMILES	c1cc(cc(c1)OC)c2cc(ccc2OC)C(=O)Nc3ccc(cc3)Cl
Canonical_SMILES	COc1cccc(c1)c1cc(ccc1OC)C(=O)Nc1ccc(cc1)Cl
InChI	1/C21H18ClNO3/c1-25-18-5-3-4-14(12-18)19-13-15(6-11-20(19)26-2)21(24)23-17-9-7-16(22)8-10-17/h3-13H,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C21H18ClNO3/c1-25-18-5-3-4-14(12-18)19-13-15(6-11-20(19)26-2)21(24)23-17-9-7-16(22)8-10-17/h3-13H,1-2H3,(H,23,24)
AuxInfo	1/1/N:20,21,1,2,6,3,8,9,4,5,7,11,10,12,14,18,15,16,13,17,19,26,22,23,24,25/E:(7,8)(9,10)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;d4;s5;;;s2d11;s10s12;s3d10;s4d5;d6s11;s7d13;s8d9;s14;;;s15s19;d19;s16s20;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s20;s21;s21;s21;s22;/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;0,2.0104,0;1.7284,-1.0089,0;6.9365,3.0093,0;4.3332,.5002,0;-.866,3.5104,0;.8646,-2.5102,0;4.3317,1.5002,0;5.2,.0015,0;0,3.0104,0;.8631,-1.5102,0;7.8018,3.5106,0;-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;
Duplicates	CHEMBL5191511
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191511.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191511.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191511.sdf