CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105308 (5505)

Formula C₂₁H₂₄ClN₃O₃

MW 401.89

InChIKey XIIBKTBVZUVQDD-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.2

logP 4.5909

PSA 81.18

MR 108.962

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.31172

PM7_Total_Energy_ev -4615.48593

PM7_Electronic_Energy_ev -37679.15765

PM7_Dipole_Debye 5.73699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.35

PM7_LUMO_Energy_ev -1.338

PM7_COSMO_Area_square_ang 407.65

PM7_COSMO_Volue_cubic_ang 474.56

PM7_Electron_Affinity_ev 1.338

PM7_Ionization_Energy_ev 9.35

PM7_Energy_Gap_ev 8.012

PM7_Global_Hardness_ev 4.006

PM7_Global_Softness_ev 0.24962556165751373

PM7_Chemical_Potential_ev -5.344

PM7_Electronigativity_ev 5.344

PM7_Back_Donation_Energy_ev -1.0015

PM7_Electrophilicity_ev 3.564445332001997

OPENEYE_Name methyl 2-chloro-4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxaline-2-carbonyl)amino]benzoate

SMILES c1cc(cc(c1C(=O)OC)Cl)NC(=O)c2cnc3c(n2)C(CCC3(C)C)(C)C

Canonical_SMILES COC(=O)c1ccc(cc1Cl)NC(=O)c1cnc2c(n1)C(C)(C)CCC2(C)C

InChI 1/C21H24ClN3O3/c1-20(2)8-9-21(3,4)17-16(20)23-11-15(25-17)18(26)24-12-6-7-13(14(22)10-12)19(27)28-5/h6-7,10-11H,8-9H2,1-5H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H24ClN3O3/c1-20(2)8-9-21(3,4)17-16(20)23-11-15(25-17)18(26)24-12-6-7-13(14(22)10-12)19(27)28-5/h6-7,10-11H,8-9H2,1-5H3,(H,24,26)

AuxInfo 1/1/N:17,18,19,20,21,2,1,13,14,3,4,6,5,7,8,9,10,12,11,15,16,28,22,24,23,26,25,27/E:(1,2)(3,4)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;;s9;s5;s8;;s13;s9s13;s10s14;s15;s15;s16;s16;;s4d9;s8d10;s6s12;d11;d12;s11s21;s7;s1;s2;s3;s4;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:6.938,-3.0077,0;6.0742,-2.5038,0;6.9441,-1.0026,0;3.4735,.0022,0;7.8093,-2.5065,0;6.0728,-1.5038,0;7.8168,-1.5014,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;8.673,-3.0104,0;4.3408,-1.5036,0;;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;-.2596,1.8462,0;1.5122,1.2726,0;1.9909,-2.8456,0;-.256,-2.8449,0;9.5323,-4.5143,0;2.6012,.5067,0;2.6038,-1.5046,0;5.2069,-1.0037,0;9.5413,-2.5143,0;4.3407,-2.5036,0;8.6685,-4.0104,0;8.6836,-1.0027,0;6.9365,-3.5077,0;5.6407,-2.7532,0;6.9434,-.5026,0;3.9064,.2523,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.4759,0;-.4925,-.9193,0;-.642,1.5241,0;.1228,2.1683,0;-.5817,2.2286,0;1.1298,1.5947,0;1.8343,1.655,0;1.8946,.9505,0;2.3744,-2.5248,0;1.6075,-3.1665,0;2.3118,-3.2291,0;.1273,-3.166,0;-.5771,-3.2282,0;-.6393,-2.5238,0;9.2803,-4.9462,0;9.7842,-4.0824,0;9.9642,-4.7662,0;5.2069,-.5037,0;

Duplicates CHEMBL105308

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105308.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105308.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105308.sdf

Formula	C₂₁H₂₄ClN₃O₃
MW	401.89
InChIKey	XIIBKTBVZUVQDD-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.2
logP	4.5909
PSA	81.18
MR	108.962
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.31172
PM7_Total_Energy_ev	-4615.48593
PM7_Electronic_Energy_ev	-37679.15765
PM7_Dipole_Debye	5.73699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.35
PM7_LUMO_Energy_ev	-1.338
PM7_COSMO_Area_square_ang	407.65
PM7_COSMO_Volue_cubic_ang	474.56
PM7_Electron_Affinity_ev	1.338
PM7_Ionization_Energy_ev	9.35
PM7_Energy_Gap_ev	8.012
PM7_Global_Hardness_ev	4.006
PM7_Global_Softness_ev	0.24962556165751373
PM7_Chemical_Potential_ev	-5.344
PM7_Electronigativity_ev	5.344
PM7_Back_Donation_Energy_ev	-1.0015
PM7_Electrophilicity_ev	3.564445332001997
OPENEYE_Name	methyl 2-chloro-4-[(5,5,8,8-tetramethyl-6,7-dihydroquinoxaline-2-carbonyl)amino]benzoate
SMILES	c1cc(cc(c1C(=O)OC)Cl)NC(=O)c2cnc3c(n2)C(CCC3(C)C)(C)C
Canonical_SMILES	COC(=O)c1ccc(cc1Cl)NC(=O)c1cnc2c(n1)C(C)(C)CCC2(C)C
InChI	1/C21H24ClN3O3/c1-20(2)8-9-21(3,4)17-16(20)23-11-15(25-17)18(26)24-12-6-7-13(14(22)10-12)19(27)28-5/h6-7,10-11H,8-9H2,1-5H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H24ClN3O3/c1-20(2)8-9-21(3,4)17-16(20)23-11-15(25-17)18(26)24-12-6-7-13(14(22)10-12)19(27)28-5/h6-7,10-11H,8-9H2,1-5H3,(H,24,26)
AuxInfo	1/1/N:17,18,19,20,21,2,1,13,14,3,4,6,5,7,8,9,10,12,11,15,16,28,22,24,23,26,25,27/E:(1,2)(3,4)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;;s9;s5;s8;;s13;s9s13;s10s14;s15;s15;s16;s16;;s4d9;s8d10;s6s12;d11;d12;s11s21;s7;s1;s2;s3;s4;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s24;/rC:6.938,-3.0077,0;6.0742,-2.5038,0;6.9441,-1.0026,0;3.4735,.0022,0;7.8093,-2.5065,0;6.0728,-1.5038,0;7.8168,-1.5014,0;3.4748,-1.0035,0;1.7358,0,0;1.7371,-1.0057,0;8.673,-3.0104,0;4.3408,-1.5036,0;;0,-1.0057,0;.8679,.5078,0;.8679,-1.5035,0;-.2596,1.8462,0;1.5122,1.2726,0;1.9909,-2.8456,0;-.256,-2.8449,0;9.5323,-4.5143,0;2.6012,.5067,0;2.6038,-1.5046,0;5.2069,-1.0037,0;9.5413,-2.5143,0;4.3407,-2.5036,0;8.6685,-4.0104,0;8.6836,-1.0027,0;6.9365,-3.5077,0;5.6407,-2.7532,0;6.9434,-.5026,0;3.9064,.2523,0;-.4922,-.0878,0;-.1728,.4692,0;-.1701,-1.4759,0;-.4925,-.9193,0;-.642,1.5241,0;.1228,2.1683,0;-.5817,2.2286,0;1.1298,1.5947,0;1.8343,1.655,0;1.8946,.9505,0;2.3744,-2.5248,0;1.6075,-3.1665,0;2.3118,-3.2291,0;.1273,-3.166,0;-.5771,-3.2282,0;-.6393,-2.5238,0;9.2803,-4.9462,0;9.7842,-4.0824,0;9.9642,-4.7662,0;5.2069,-.5037,0;
Duplicates	CHEMBL105308
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105308.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105308.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105308.sdf