CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195821 (2538557)

Formula C₁₉H₁₉ClN₂O₃

MW 358.82

InChIKey NHRGHUNFEQJXJC-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 4.4738

PSA 64.35

MR 98.5233

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.33698

PM7_Total_Energy_ev -4114.93177

PM7_Electronic_Energy_ev -31166.48479

PM7_Dipole_Debye 3.2436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.984

PM7_LUMO_Energy_ev -1.198

PM7_COSMO_Area_square_ang 367.73

PM7_COSMO_Volue_cubic_ang 414.49

PM7_Electron_Affinity_ev 1.198

PM7_Ionization_Energy_ev 8.984

PM7_Energy_Gap_ev 7.786

PM7_Global_Hardness_ev 3.893

PM7_Global_Softness_ev 0.25687130747495507

PM7_Chemical_Potential_ev -5.091

PM7_Electronigativity_ev 5.091

PM7_Back_Donation_Energy_ev -0.97325

PM7_Electrophilicity_ev 3.3288313639866427

OPENEYE_Name 1-[3-(4-chloro-3,5-dimethyl-phenoxy)propyl]benzimidazole-2-carboxylic acid

SMILES c1ccc2c(c1)nc(n2CCCOc3cc(c(c(c3)C)Cl)C)C(=O)O

Canonical_SMILES OC(=O)c1nc2c(n1CCCOc1cc(C)c(c(c1)C)Cl)cccc2

InChI 1/C19H19ClN2O3/c1-12-10-14(11-13(2)17(12)20)25-9-5-8-22-16-7-4-3-6-15(16)21-18(22)19(23)24/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,23,24)/f/h23H

InChI_3D 1S/C19H19ClN2O3/c1-12-10-14(11-13(2)17(12)20)25-9-5-8-22-16-7-4-3-6-15(16)21-18(22)19(23)24/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,23,24)

AuxInfo 1/1/N:15,16,1,2,17,3,4,18,19,5,6,7,8,11,9,10,12,13,14,25,20,21,22,23,24/E:(1,2)(10,11)(12,13)(23,24)/F:15,16,1,2,17,3,4,18,19,5,6,7,8,11,9,10,12,13,14,25,20,21,23,22,24/E:(1,2)(10,11)(12,13)/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;s13;s7;s8;;s17;s17;s9d13;s10s13s18;d14;s14;s11s19;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.2145,6.2808,0;5.5751,4.5837,0;6.1977,6.4898,0;6.5584,4.7927,0;1.736,-.0013,0;1.736,1.0058,0;4.9082,5.3289,0;6.8746,5.7468,0;3.2858,.5022,0;4.2858,.5023,0;6.7336,8.1557,0;7.2253,4.0475,0;3.3119,3.2189,0;3.0029,2.2678,0;3.621,4.1699,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7858,-.3637,0;4.7857,1.3683,0;3.93,5.121,0;7.8528,5.9547,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.8794,6.6519,0;5.4199,4.1084,0;6.2576,8.3088,0;7.2096,8.0026,0;6.8867,8.6317,0;7.5978,4.381,0;6.8527,3.7141,0;7.5587,3.675,0;2.8364,3.3734,0;3.7874,3.0644,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1454,4.3245,0;4.0965,4.0154,0;5.2857,1.3683,0;

Duplicates CHEMBL5195821

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195821.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195821.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195821.sdf

Formula	C₁₉H₁₉ClN₂O₃
MW	358.82
InChIKey	NHRGHUNFEQJXJC-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	4.4738
PSA	64.35
MR	98.5233
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.33698
PM7_Total_Energy_ev	-4114.93177
PM7_Electronic_Energy_ev	-31166.48479
PM7_Dipole_Debye	3.2436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.984
PM7_LUMO_Energy_ev	-1.198
PM7_COSMO_Area_square_ang	367.73
PM7_COSMO_Volue_cubic_ang	414.49
PM7_Electron_Affinity_ev	1.198
PM7_Ionization_Energy_ev	8.984
PM7_Energy_Gap_ev	7.786
PM7_Global_Hardness_ev	3.893
PM7_Global_Softness_ev	0.25687130747495507
PM7_Chemical_Potential_ev	-5.091
PM7_Electronigativity_ev	5.091
PM7_Back_Donation_Energy_ev	-0.97325
PM7_Electrophilicity_ev	3.3288313639866427
OPENEYE_Name	1-[3-(4-chloro-3,5-dimethyl-phenoxy)propyl]benzimidazole-2-carboxylic acid
SMILES	c1ccc2c(c1)nc(n2CCCOc3cc(c(c(c3)C)Cl)C)C(=O)O
Canonical_SMILES	OC(=O)c1nc2c(n1CCCOc1cc(C)c(c(c1)C)Cl)cccc2
InChI	1/C19H19ClN2O3/c1-12-10-14(11-13(2)17(12)20)25-9-5-8-22-16-7-4-3-6-15(16)21-18(22)19(23)24/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,23,24)/f/h23H
InChI_3D	1S/C19H19ClN2O3/c1-12-10-14(11-13(2)17(12)20)25-9-5-8-22-16-7-4-3-6-15(16)21-18(22)19(23)24/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,23,24)
AuxInfo	1/1/N:15,16,1,2,17,3,4,18,19,5,6,7,8,11,9,10,12,13,14,25,20,21,22,23,24/E:(1,2)(10,11)(12,13)(23,24)/F:15,16,1,2,17,3,4,18,19,5,6,7,8,11,9,10,12,13,14,25,20,21,23,22,24/E:(1,2)(10,11)(12,13)/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;d3;d4s9;s5d6;s7d8;;s13;s7;s8;;s17;s17;s9d13;s10s13s18;d14;s14;s11s19;s12;s1;s2;s3;s4;s5;s6;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;5.2145,6.2808,0;5.5751,4.5837,0;6.1977,6.4898,0;6.5584,4.7927,0;1.736,-.0013,0;1.736,1.0058,0;4.9082,5.3289,0;6.8746,5.7468,0;3.2858,.5022,0;4.2858,.5023,0;6.7336,8.1557,0;7.2253,4.0475,0;3.3119,3.2189,0;3.0029,2.2678,0;3.621,4.1699,0;2.6938,-.3126,0;2.6938,1.3168,0;4.7858,-.3637,0;4.7857,1.3683,0;3.93,5.121,0;7.8528,5.9547,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.8794,6.6519,0;5.4199,4.1084,0;6.2576,8.3088,0;7.2096,8.0026,0;6.8867,8.6317,0;7.5978,4.381,0;6.8527,3.7141,0;7.5587,3.675,0;2.8364,3.3734,0;3.7874,3.0644,0;3.4784,2.1133,0;2.5273,2.4224,0;3.1454,4.3245,0;4.0965,4.0154,0;5.2857,1.3683,0;
Duplicates	CHEMBL5195821
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195821.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195821.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195821.sdf