CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103843 (3955)

Formula C₂₀H₂₀ClNO₄

MW 373.84

InChIKey HMKTWSFUMBEBMP-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.65

logP 4.7733

PSA 64.63

MR 100.552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.45149

PM7_Total_Energy_ev -4360.65973

PM7_Electronic_Energy_ev -34034.57672

PM7_Dipole_Debye 7.02141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.16

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 380.58

PM7_COSMO_Volue_cubic_ang 434.66

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 9.16

PM7_Energy_Gap_ev 8.327

PM7_Global_Hardness_ev 4.1635

PM7_Global_Softness_ev 0.24018253872943437

PM7_Chemical_Potential_ev -4.9965

PM7_Electronigativity_ev 4.9965

PM7_Back_Donation_Energy_ev -1.040875

PM7_Electrophilicity_ev 2.998080010808214

OPENEYE_Name cyclopentyl 2-chloro-5-[(2-methoxybenzoyl)amino]benzoate

SMILES c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C(=O)OC3CCCC3)Cl)OC

Canonical_SMILES COc1ccccc1C(=O)Nc1ccc(c(c1)C(=O)OC1CCCC1)Cl

InChI 1/C20H20ClNO4/c1-25-18-9-5-4-8-15(18)19(23)22-13-10-11-17(21)16(12-13)20(24)26-14-6-2-3-7-14/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H20ClNO4/c1-25-18-9-5-4-8-15(18)19(23)22-13-10-11-17(21)16(12-13)20(24)26-14-6-2-3-7-14/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,22,23)

AuxInfo 1/1/N:20,15,16,1,2,17,18,3,5,4,6,7,10,19,8,9,12,11,13,14,26,21,22,23,24,25/E:(2,3)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s8;s9;;s15;s15;s16;s17s18;;s10s13;d13;d14;s11s20;s14s19;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6055,4.4976,0;-.8675,1.5027,0;3.4775,4.9976,0;3.4686,2.9925,0;.8675,1.5027,0;4.3406,3.4925,0;2.6054,3.4976,0;0,2.0104,0;4.3495,4.4976,0;1.735,2.0001,0;5.2036,2.9874,0;8.9884,3.3992,0;9.1925,2.4186,0;7.9932,3.5104,0;8.3196,1.9217,0;7.5829,2.5984,0;-.866,3.5104,0;1.7379,3.0001,0;2.5995,1.4976,0;5.1977,1.9875,0;0,3.0104,0;6.0726,3.4823,0;5.217,4.9951,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1729,4.7483,0;-1.3012,1.7514,0;3.4775,5.4976,0;3.4664,2.4925,0;9.4859,3.449,0;8.9913,3.8992,0;9.3934,1.9607,0;9.6688,2.5708,0;8.0999,3.9989,0;7.5184,3.6671,0;7.9451,1.5904,0;8.6105,1.515,0;7.2858,2.1962,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.3057,3.2514,0;

Duplicates CHEMBL103843

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103843.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103843.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103843.sdf

Formula	C₂₀H₂₀ClNO₄
MW	373.84
InChIKey	HMKTWSFUMBEBMP-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.65
logP	4.7733
PSA	64.63
MR	100.552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.45149
PM7_Total_Energy_ev	-4360.65973
PM7_Electronic_Energy_ev	-34034.57672
PM7_Dipole_Debye	7.02141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.16
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	380.58
PM7_COSMO_Volue_cubic_ang	434.66
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	9.16
PM7_Energy_Gap_ev	8.327
PM7_Global_Hardness_ev	4.1635
PM7_Global_Softness_ev	0.24018253872943437
PM7_Chemical_Potential_ev	-4.9965
PM7_Electronigativity_ev	4.9965
PM7_Back_Donation_Energy_ev	-1.040875
PM7_Electrophilicity_ev	2.998080010808214
OPENEYE_Name	cyclopentyl 2-chloro-5-[(2-methoxybenzoyl)amino]benzoate
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(c(c2)C(=O)OC3CCCC3)Cl)OC
Canonical_SMILES	COc1ccccc1C(=O)Nc1ccc(c(c1)C(=O)OC1CCCC1)Cl
InChI	1/C20H20ClNO4/c1-25-18-9-5-4-8-15(18)19(23)22-13-10-11-17(21)16(12-13)20(24)26-14-6-2-3-7-14/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H20ClNO4/c1-25-18-9-5-4-8-15(18)19(23)22-13-10-11-17(21)16(12-13)20(24)26-14-6-2-3-7-14/h4-5,8-12,14H,2-3,6-7H2,1H3,(H,22,23)
AuxInfo	1/1/N:20,15,16,1,2,17,18,3,5,4,6,7,10,19,8,9,12,11,13,14,26,21,22,23,24,25/E:(2,3)(6,7)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;s8;s9;;s15;s15;s16;s17s18;;s10s13;d13;d14;s11s20;s14s19;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;2.6055,4.4976,0;-.8675,1.5027,0;3.4775,4.9976,0;3.4686,2.9925,0;.8675,1.5027,0;4.3406,3.4925,0;2.6054,3.4976,0;0,2.0104,0;4.3495,4.4976,0;1.735,2.0001,0;5.2036,2.9874,0;8.9884,3.3992,0;9.1925,2.4186,0;7.9932,3.5104,0;8.3196,1.9217,0;7.5829,2.5984,0;-.866,3.5104,0;1.7379,3.0001,0;2.5995,1.4976,0;5.1977,1.9875,0;0,3.0104,0;6.0726,3.4823,0;5.217,4.9951,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;2.1729,4.7483,0;-1.3012,1.7514,0;3.4775,5.4976,0;3.4664,2.4925,0;9.4859,3.449,0;8.9913,3.8992,0;9.3934,1.9607,0;9.6688,2.5708,0;8.0999,3.9989,0;7.5184,3.6671,0;7.9451,1.5904,0;8.6105,1.515,0;7.2858,2.1962,0;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;1.3057,3.2514,0;
Duplicates	CHEMBL103843
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103843.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103843.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103750-0000103999/CHEMBL103843.sdf