CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100195 (216)

Formula C₂₂H₂₃ClN₆O₄

MW 470.91

InChIKey WGFSFQGWINXFDC-PWIKPTQSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.8982

PSA 123.65

MR 123.475

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.8334

PM7_Total_Energy_ev -5576.34994

PM7_Electronic_Energy_ev -50657.29507

PM7_Dipole_Debye 7.08419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.133

PM7_LUMO_Energy_ev -1.098

PM7_COSMO_Area_square_ang 436.2

PM7_COSMO_Volue_cubic_ang 532.06

PM7_Electron_Affinity_ev 1.098

PM7_Ionization_Energy_ev 9.133

PM7_Energy_Gap_ev 8.035

PM7_Global_Hardness_ev 4.0175

PM7_Global_Softness_ev 0.24891101431238333

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -1.004375

PM7_Electrophilicity_ev 3.2567940572495333

OPENEYE_Name ~{tert}-butyl ~{N}-[4-[[9-chloro-2-(2-furyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-4-oxo-butyl]carbamate

SMILES c1cc(oc1)c2nc3c4cc(ccc4nc(n3n2)NC(=O)CCCNC(=O)OC(C)(C)C)Cl

Canonical_SMILES O=C(Nc1nc2ccc(cc2c2n1nc(n2)c1ccco1)Cl)CCCNC(=O)OC(C)(C)C

InChI 1/C22H23ClN6O4/c1-22(2,3)33-21(31)24-10-4-7-17(30)26-20-25-15-9-8-13(23)12-14(15)19-27-18(28-29(19)20)16-6-5-11-32-16/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,24,31)(H,25,26,30)/f/h24,26H

InChI_3D 1S/C22H23ClN6O4/c1-22(2,3)33-21(31)24-10-4-7-17(30)26-20-25-15-9-8-13(23)12-14(15)19-27-18(28-29(19)20)16-6-5-11-32-16/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,24,31)(H,25,26,30)

AuxInfo 1/1/N:16,17,18,20,1,4,19,3,2,21,6,5,9,7,8,10,14,11,12,13,15,22,33,28,25,27,23,24,26,29,30,31,32/E:(1,2,3)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s10;s7;;;;;;;s14;s19;s20;s16s17s18;s11d12;d11;s8d13;s12s13s24;s13s14;s15s21;d14;d15;s6s10;s15s22;s9;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;s28;/rC:4.6617,5.0498,0;.8679,-.4978,0;;3.9163,4.381,0;.8679,1.5134,0;5.5255,4.546,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;4.3198,3.4643,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;5.2069,.0028,0;8.6719,-2.9961,0;9.5388,-5.4958,0;10.5385,-4.4955,0;8.5385,-4.4961,0;6.073,-.4969,0;6.9392,-.9966,0;7.8054,-1.4964,0;9.5385,-4.4958,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;4.341,-.4975,0;8.6716,-1.9961,0;5.2065,1.0028,0;7.8061,-3.4964,0;5.3191,3.5671,0;9.5381,-3.4958,0;-.8675,1.5031,0;4.611,5.5472,0;.8677,-.9978,0;-.4327,-.2506,0;3.4275,4.4864,0;.8679,2.0134,0;5.9825,4.7487,0;9.0388,-5.496,0;10.0388,-5.4956,0;9.539,-5.9958,0;10.5386,-4.9955,0;10.5383,-3.9955,0;11.0385,-4.4953,0;8.5383,-3.9961,0;8.5386,-4.9961,0;8.0385,-4.4963,0;6.3229,-.0638,0;5.8232,-.93,0;7.1891,-.5636,0;6.6894,-1.4297,0;8.0553,-1.0633,0;7.5556,-1.9295,0;4.3412,-.9975,0;9.1045,-1.7459,0;

Duplicates CHEMBL100195

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100195.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100195.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100195.sdf

Formula	C₂₂H₂₃ClN₆O₄
MW	470.91
InChIKey	WGFSFQGWINXFDC-PWIKPTQSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.8982
PSA	123.65
MR	123.475
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.8334
PM7_Total_Energy_ev	-5576.34994
PM7_Electronic_Energy_ev	-50657.29507
PM7_Dipole_Debye	7.08419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.133
PM7_LUMO_Energy_ev	-1.098
PM7_COSMO_Area_square_ang	436.2
PM7_COSMO_Volue_cubic_ang	532.06
PM7_Electron_Affinity_ev	1.098
PM7_Ionization_Energy_ev	9.133
PM7_Energy_Gap_ev	8.035
PM7_Global_Hardness_ev	4.0175
PM7_Global_Softness_ev	0.24891101431238333
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-1.004375
PM7_Electrophilicity_ev	3.2567940572495333
OPENEYE_Name	~{tert}-butyl ~{N}-[4-[[9-chloro-2-(2-furyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]-4-oxo-butyl]carbamate
SMILES	c1cc(oc1)c2nc3c4cc(ccc4nc(n3n2)NC(=O)CCCNC(=O)OC(C)(C)C)Cl
Canonical_SMILES	O=C(Nc1nc2ccc(cc2c2n1nc(n2)c1ccco1)Cl)CCCNC(=O)OC(C)(C)C
InChI	1/C22H23ClN6O4/c1-22(2,3)33-21(31)24-10-4-7-17(30)26-20-25-15-9-8-13(23)12-14(15)19-27-18(28-29(19)20)16-6-5-11-32-16/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,24,31)(H,25,26,30)/f/h24,26H
InChI_3D	1S/C22H23ClN6O4/c1-22(2,3)33-21(31)24-10-4-7-17(30)26-20-25-15-9-8-13(23)12-14(15)19-27-18(28-29(19)20)16-6-5-11-32-16/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,24,31)(H,25,26,30)
AuxInfo	1/1/N:16,17,18,20,1,4,19,3,2,21,6,5,9,7,8,10,14,11,12,13,15,22,33,28,25,27,23,24,26,29,30,31,32/E:(1,2,3)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s1;;d1;s5;s2d7;s3d5;d4;s10;s7;;;;;;;s14;s19;s20;s16s17s18;s11d12;d11;s8d13;s12s13s24;s13s14;s15s21;d14;d15;s6s10;s15s22;s9;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s27;s28;/rC:4.6617,5.0498,0;.8679,-.4978,0;;3.9163,4.381,0;.8679,1.5134,0;5.5255,4.546,0;1.7358,1.0056,0;1.7371,0,0;0,1.0056,0;4.3198,3.4643,0;3.817,2.5999,0;2.6012,1.5124,0;3.4748,.0022,0;5.2069,.0028,0;8.6719,-2.9961,0;9.5388,-5.4958,0;10.5385,-4.4955,0;8.5385,-4.4961,0;6.073,-.4969,0;6.9392,-.9966,0;7.8054,-1.4964,0;9.5385,-4.4958,0;2.814,2.4976,0;4.224,1.6775,0;2.6038,-.4989,0;3.4726,1.0054,0;4.341,-.4975,0;8.6716,-1.9961,0;5.2065,1.0028,0;7.8061,-3.4964,0;5.3191,3.5671,0;9.5381,-3.4958,0;-.8675,1.5031,0;4.611,5.5472,0;.8677,-.9978,0;-.4327,-.2506,0;3.4275,4.4864,0;.8679,2.0134,0;5.9825,4.7487,0;9.0388,-5.496,0;10.0388,-5.4956,0;9.539,-5.9958,0;10.5386,-4.9955,0;10.5383,-3.9955,0;11.0385,-4.4953,0;8.5383,-3.9961,0;8.5386,-4.9961,0;8.0385,-4.4963,0;6.3229,-.0638,0;5.8232,-.93,0;7.1891,-.5636,0;6.6894,-1.4297,0;8.0553,-1.0633,0;7.5556,-1.9295,0;4.3412,-.9975,0;9.1045,-1.7459,0;
Duplicates	CHEMBL100195
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100195.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100195.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100195.sdf