CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190109 (2532283)

Formula C₂₃H₂₁ClN₆O₃

MW 464.91

InChIKey CVFLFURMPBTNEC-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.07

logP 2.6897

PSA 102.24

MR 123.422

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.13276

PM7_Total_Energy_ev -5374.20972

PM7_Electronic_Energy_ev -45495.23907

PM7_Dipole_Debye 7.27044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.104

PM7_LUMO_Energy_ev -1.386

PM7_COSMO_Area_square_ang 466.05

PM7_COSMO_Volue_cubic_ang 535.73

PM7_Electron_Affinity_ev 1.386

PM7_Ionization_Energy_ev 9.104

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -5.245

PM7_Electronigativity_ev 5.245

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 3.564398160145115

OPENEYE_Name (2~{S})-~{N}-(4-chlorophenyl)-~{N}-methyl-3-phenyl-2-[[2-(triazolo[4,5-b]pyridin-3-yloxy)acetyl]amino]propanamide

SMILES c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)Cl)C)NC(=O)COn3c4c(cccn4)nn3

Canonical_SMILES O=C(N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1)COn1nnc2c1nccc2

InChI 1/C23H21ClN6O3/c1-29(18-11-9-17(24)10-12-18)23(32)20(14-16-6-3-2-4-7-16)26-21(31)15-33-30-22-19(27-28-30)8-5-13-25-22/h2-13,20H,14-15H2,1H3,(H,26,31)/f/h26H

InChI_3D 1S/C23H21ClN6O3/c1-29(18-11-9-17(24)10-12-18)23(32)20(14-16-6-3-2-4-7-16)26-21(31)15-33-30-22-19(27-28-30)8-5-13-25-22/h2-13,20H,14-15H2,1H3,(H,26,31)/t20-/m0/s1

AuxInfo 1/1/N:20,1,2,3,4,5,6,7,10,11,8,9,12,21,22,13,16,15,14,23,18,17,19,33,24,28,25,26,29,27,30,31,32/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;s4;d5s6;s7;s8d9;s10d11;d14;;;;s13;s18;s19s21;d12s17;s14;d25;s17s26;s18s23;s15s19s20;d18;d19;s22s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s28;/rC:5.4122,-7.7671,0;6.3641,-7.4609,0;4.6671,-7.1001,0;;6.5732,-6.4777,0;4.8761,-6.1169,0;.868,.5079,0;6.8681,-.9121,0;8.5651,-1.273,0;7.0771,.0711,0;8.7742,-.2897,0;0,-1.0058,0;5.8302,-5.8007,0;1.736,0,0;7.6131,-1.5792,0;8.0312,.3873,0;1.736,-1.0071,0;4.959,-2.6854,0;6.4541,-2.8663,0;8.1483,-3.2265,0;6.0382,-4.8226,0;3.9809,-2.4774,0;6.2462,-3.8444,0;.868,-1.5037,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;5.268,-3.6365,0;7.4052,-2.5573,0;5.6282,-1.9423,0;5.711,-2.1971,0;3.0028,-2.2695,0;8.2392,1.3654,0;5.3082,-8.2562,0;6.7352,-7.796,0;4.1918,-7.2553,0;-.4337,.2487,0;7.0492,-6.3246,0;4.5036,-5.7834,0;.868,1.0079,0;6.3928,-1.0673,0;8.9362,-1.6081,0;6.7046,.4046,0;9.2502,-.1367,0;-.4327,-1.2564,0;8.4829,-2.8549,0;7.8137,-3.598,0;8.5199,-3.5611,0;6.5273,-4.9265,0;5.5491,-4.7186,0;4.0849,-1.9884,0;3.8769,-2.9665,0;6.7352,-3.9484,0;4.9334,-4.008,0;

Duplicates CHEMBL5190109

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190109.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190109.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190109.sdf

Formula	C₂₃H₂₁ClN₆O₃
MW	464.91
InChIKey	CVFLFURMPBTNEC-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.07
logP	2.6897
PSA	102.24
MR	123.422
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.13276
PM7_Total_Energy_ev	-5374.20972
PM7_Electronic_Energy_ev	-45495.23907
PM7_Dipole_Debye	7.27044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.104
PM7_LUMO_Energy_ev	-1.386
PM7_COSMO_Area_square_ang	466.05
PM7_COSMO_Volue_cubic_ang	535.73
PM7_Electron_Affinity_ev	1.386
PM7_Ionization_Energy_ev	9.104
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-5.245
PM7_Electronigativity_ev	5.245
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	3.564398160145115
OPENEYE_Name	(2~{S})-~{N}-(4-chlorophenyl)-~{N}-methyl-3-phenyl-2-[[2-(triazolo[4,5-b]pyridin-3-yloxy)acetyl]amino]propanamide
SMILES	c1ccc(cc1)CC(C(=O)N(c2ccc(cc2)Cl)C)NC(=O)COn3c4c(cccn4)nn3
Canonical_SMILES	O=C(N[C@H](C(=O)N(c1ccc(cc1)Cl)C)Cc1ccccc1)COn1nnc2c1nccc2
InChI	1/C23H21ClN6O3/c1-29(18-11-9-17(24)10-12-18)23(32)20(14-16-6-3-2-4-7-16)26-21(31)15-33-30-22-19(27-28-30)8-5-13-25-22/h2-13,20H,14-15H2,1H3,(H,26,31)/f/h26H
InChI_3D	1S/C23H21ClN6O3/c1-29(18-11-9-17(24)10-12-18)23(32)20(14-16-6-3-2-4-7-16)26-21(31)15-33-30-22-19(27-28-30)8-5-13-25-22/h2-13,20H,14-15H2,1H3,(H,26,31)/t20-/m0/s1
AuxInfo	1/1/N:20,1,2,3,4,5,6,7,10,11,8,9,12,21,22,13,16,15,14,23,18,17,19,33,24,28,25,26,29,27,30,31,32/E:(3,4)(6,7)(9,10)(11,12)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;;d8;s9;s4;d5s6;s7;s8d9;s10d11;d14;;;;s13;s18;s19s21;d12s17;s14;d25;s17s26;s18s23;s15s19s20;d18;d19;s22s27;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s22;s22;s23;s28;/rC:5.4122,-7.7671,0;6.3641,-7.4609,0;4.6671,-7.1001,0;;6.5732,-6.4777,0;4.8761,-6.1169,0;.868,.5079,0;6.8681,-.9121,0;8.5651,-1.273,0;7.0771,.0711,0;8.7742,-.2897,0;0,-1.0058,0;5.8302,-5.8007,0;1.736,0,0;7.6131,-1.5792,0;8.0312,.3873,0;1.736,-1.0071,0;4.959,-2.6854,0;6.4541,-2.8663,0;8.1483,-3.2265,0;6.0382,-4.8226,0;3.9809,-2.4774,0;6.2462,-3.8444,0;.868,-1.5037,0;2.6938,.311,0;3.2858,-.5036,0;2.6938,-1.3184,0;5.268,-3.6365,0;7.4052,-2.5573,0;5.6282,-1.9423,0;5.711,-2.1971,0;3.0028,-2.2695,0;8.2392,1.3654,0;5.3082,-8.2562,0;6.7352,-7.796,0;4.1918,-7.2553,0;-.4337,.2487,0;7.0492,-6.3246,0;4.5036,-5.7834,0;.868,1.0079,0;6.3928,-1.0673,0;8.9362,-1.6081,0;6.7046,.4046,0;9.2502,-.1367,0;-.4327,-1.2564,0;8.4829,-2.8549,0;7.8137,-3.598,0;8.5199,-3.5611,0;6.5273,-4.9265,0;5.5491,-4.7186,0;4.0849,-1.9884,0;3.8769,-2.9665,0;6.7352,-3.9484,0;4.9334,-4.008,0;
Duplicates	CHEMBL5190109
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190109.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190109.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190109.sdf