CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191649 (2533984)

Formula C₂₃H₂₄ClN₇O₃

MW 481.94

InChIKey QFFMVYNHHXCCPR-XOTWEEAGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 4.49

logP 5.165

PSA 115.22

MR 131.152

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.06124

PM7_Total_Energy_ev -5602.71828

PM7_Electronic_Energy_ev -47120.52341

PM7_Dipole_Debye 4.67685

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -0.827

PM7_COSMO_Area_square_ang 496.3

PM7_COSMO_Volue_cubic_ang 545.13

PM7_Electron_Affinity_ev 0.827

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 7.99

PM7_Global_Hardness_ev 3.995

PM7_Global_Softness_ev 0.2503128911138924

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -0.99875

PM7_Electrophilicity_ev 2.9100981226533165

OPENEYE_Name 1-(2-chloro-6-isopropoxy-4-pyridyl)-3-[[4-(4-methoxyphenyl)-1-methyl-pyrazolo[5,4-b]pyridin-6-yl]amino]urea

SMILES c1cc(ccc1c2cc(nc3c2cnn3C)NNC(=O)Nc4cc(nc(c4)Cl)OC(C)C)OC

Canonical_SMILES COc1ccc(cc1)c1cc(NNC(=O)Nc2cc(Cl)nc(c2)OC(C)C)nc2c1cnn2C

InChI 1/C23H24ClN7O3/c1-13(2)34-21-10-15(9-19(24)27-21)26-23(32)30-29-20-11-17(14-5-7-16(33-4)8-6-14)18-12-25-31(3)22(18)28-20/h5-13H,1-4H3,(H,28,29)(H2,26,27,30,32)/f/h26,29-30H

InChI_3D 1S/C23H24ClN7O3/c1-13(2)34-21-10-15(9-19(24)27-21)26-23(32)30-29-20-11-17(14-5-7-16(33-4)8-6-14)18-12-25-31(3)22(18)28-20/h5-13H,1-4H3,(H,28,29)(H2,26,27,30,32)

AuxInfo 1/1/N:19,20,21,22,1,2,3,4,7,6,5,8,23,10,12,13,11,9,17,15,16,14,18,34,24,28,26,25,29,30,27,31,32,33/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s8;s1d2;d5s9s10;d6s7;s3d4;d9;s5;s6;d7;;;;;;s19s20;d8;s14d15;d16s17;s14s21s24;s12s18;s15;s18s29;d18;s13s22;s16s23;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s28;s29;s30;/rC:.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;;-4.3251,-2.5119,0;-5.1947,-1.0106,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;-4.3294,-1.5119,0;.868,3.5183,0;1.736,-1.0071,0;0,-1.0058,0;-5.1949,-3.0157,0;-6.0645,-1.5144,0;-2.5974,-1.5094,0;-5.5474,-6.1333,0;-6.5549,-4.4056,0;3.0028,-2.2695,0;.002,5.0183,0;-6.0512,-5.2695,0;3.2858,-.5036,0;.868,-1.5037,0;-6.0691,-2.5195,0;2.6938,-1.3184,0;-3.4641,-1.0107,0;-.8653,-1.507,0;-1.732,-1.0082,0;-2.596,-2.5094,0;.868,4.5183,0;-5.1873,-4.7657,0;-6.9298,-1.013,0;-.4321,1.7548,0;2.1681,1.7548,0;-.4332,3.2593,0;2.1692,3.2593,0;-.4337,.2487,0;-3.8914,-2.7607,0;-5.1947,-.5106,0;2.8483,.7865,0;-5.9793,-6.3852,0;-5.1155,-5.8814,0;-5.2955,-6.5652,0;-6.9868,-4.6575,0;-6.123,-4.1537,0;-6.8068,-3.9737,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-.248,4.5853,0;.252,5.4513,0;-.431,5.2683,0;-6.4831,-5.5213,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7328,-.5082,0;

Duplicates CHEMBL5191649

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191649.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191649.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191649.sdf

Formula	C₂₃H₂₄ClN₇O₃
MW	481.94
InChIKey	QFFMVYNHHXCCPR-XOTWEEAGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	4.49
logP	5.165
PSA	115.22
MR	131.152
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.06124
PM7_Total_Energy_ev	-5602.71828
PM7_Electronic_Energy_ev	-47120.52341
PM7_Dipole_Debye	4.67685
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-0.827
PM7_COSMO_Area_square_ang	496.3
PM7_COSMO_Volue_cubic_ang	545.13
PM7_Electron_Affinity_ev	0.827
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	7.99
PM7_Global_Hardness_ev	3.995
PM7_Global_Softness_ev	0.2503128911138924
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-0.99875
PM7_Electrophilicity_ev	2.9100981226533165
OPENEYE_Name	1-(2-chloro-6-isopropoxy-4-pyridyl)-3-[[4-(4-methoxyphenyl)-1-methyl-pyrazolo[5,4-b]pyridin-6-yl]amino]urea
SMILES	c1cc(ccc1c2cc(nc3c2cnn3C)NNC(=O)Nc4cc(nc(c4)Cl)OC(C)C)OC
Canonical_SMILES	COc1ccc(cc1)c1cc(NNC(=O)Nc2cc(Cl)nc(c2)OC(C)C)nc2c1cnn2C
InChI	1/C23H24ClN7O3/c1-13(2)34-21-10-15(9-19(24)27-21)26-23(32)30-29-20-11-17(14-5-7-16(33-4)8-6-14)18-12-25-31(3)22(18)28-20/h5-13H,1-4H3,(H,28,29)(H2,26,27,30,32)/f/h26,29-30H
InChI_3D	1S/C23H24ClN7O3/c1-13(2)34-21-10-15(9-19(24)27-21)26-23(32)30-29-20-11-17(14-5-7-16(33-4)8-6-14)18-12-25-31(3)22(18)28-20/h5-13H,1-4H3,(H,28,29)(H2,26,27,30,32)
AuxInfo	1/1/N:19,20,21,22,1,2,3,4,7,6,5,8,23,10,12,13,11,9,17,15,16,14,18,34,24,28,26,25,29,30,27,31,32,33/E:(1,2)(5,6)(7,8)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;;s8;s1d2;d5s9s10;d6s7;s3d4;d9;s5;s6;d7;;;;;;s19s20;d8;s14d15;d16s17;s14s21s24;s12s18;s15;s18s29;d18;s13s22;s16s23;s17;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s28;s29;s30;/rC:.0005,2.0054,0;1.7355,2.0054,0;.0005,3.0106,0;1.7355,3.0106,0;;-4.3251,-2.5119,0;-5.1947,-1.0106,0;2.6938,.311,0;1.736,0,0;.868,1.5079,0;.868,.5079,0;-4.3294,-1.5119,0;.868,3.5183,0;1.736,-1.0071,0;0,-1.0058,0;-5.1949,-3.0157,0;-6.0645,-1.5144,0;-2.5974,-1.5094,0;-5.5474,-6.1333,0;-6.5549,-4.4056,0;3.0028,-2.2695,0;.002,5.0183,0;-6.0512,-5.2695,0;3.2858,-.5036,0;.868,-1.5037,0;-6.0691,-2.5195,0;2.6938,-1.3184,0;-3.4641,-1.0107,0;-.8653,-1.507,0;-1.732,-1.0082,0;-2.596,-2.5094,0;.868,4.5183,0;-5.1873,-4.7657,0;-6.9298,-1.013,0;-.4321,1.7548,0;2.1681,1.7548,0;-.4332,3.2593,0;2.1692,3.2593,0;-.4337,.2487,0;-3.8914,-2.7607,0;-5.1947,-.5106,0;2.8483,.7865,0;-5.9793,-6.3852,0;-5.1155,-5.8814,0;-5.2955,-6.5652,0;-6.9868,-4.6575,0;-6.123,-4.1537,0;-6.8068,-3.9737,0;3.4783,-2.115,0;2.5272,-2.424,0;3.1573,-2.745,0;-.248,4.5853,0;.252,5.4513,0;-.431,5.2683,0;-6.4831,-5.5213,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7328,-.5082,0;
Duplicates	CHEMBL5191649
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191649.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191649.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191649.sdf