CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195746 (2538476)

Formula C₁₅H₁₅Cl₂N₇O

MW 380.24

InChIKey NVTQLQZXOAQHCI-PCCCEYSUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.9724

PSA 96.76

MR 98.0601

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.73452

PM7_Total_Energy_ev -4175.55092

PM7_Electronic_Energy_ev -30050.98653

PM7_Dipole_Debye 7.06019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -1.069

PM7_COSMO_Area_square_ang 378.28

PM7_COSMO_Volue_cubic_ang 406.34

PM7_Electron_Affinity_ev 1.069

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 7.74

PM7_Global_Hardness_ev 3.87

PM7_Global_Softness_ev 0.25839793281653745

PM7_Chemical_Potential_ev -4.939

PM7_Electronigativity_ev 4.939

PM7_Back_Donation_Energy_ev -0.9675

PM7_Electrophilicity_ev 3.15164354005168

OPENEYE_Name 1-(2,6-dichloro-4-pyridyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

SMILES c1c(c2c(nn(c2nc1NNC(=O)Nc3cc(nc(c3)Cl)Cl)C)C)C

Canonical_SMILES O=C(Nc1cc(Cl)nc(c1)Cl)NNc1cc(C)c2c(n1)n(C)nc2C

InChI 1/C15H15Cl2N7O/c1-7-4-12(20-14-13(7)8(2)23-24(14)3)21-22-15(25)18-9-5-10(16)19-11(17)6-9/h4-6H,1-3H3,(H,20,21)(H2,18,19,22,25)/f/h18,21-22H

InChI_3D 1S/C15H15Cl2N7O/c1-7-4-12(20-14-13(7)8(2)23-24(14)3)21-22-15(25)18-9-5-10(16)19-11(17)6-9/h4-6H,1-3H3,(H,20,21)(H2,18,19,22,25)

AuxInfo 1/1/N:13,14,15,1,2,3,5,7,6,10,11,9,4,8,12,24,25,20,18,17,21,22,16,19,23/E:(5,6)(10,11)(16,17)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHH/rB:;;;d1s4;d2s3;s4;d4;s1;s2;d3;;s5;s7;;d7;s8d9;d10s11;s8s15s16;s6s12;s9;s12s21;d12;s10;s11;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;s22;/rC:;-4.3251,-2.5119,0;-5.1947,-1.0106,0;1.736,0,0;.868,.5079,0;-4.3294,-1.5119,0;2.6938,.311,0;1.736,-1.0071,0;0,-1.0058,0;-5.1949,-3.0157,0;-6.0645,-1.5144,0;-2.5974,-1.5094,0;.868,1.5079,0;3.0028,1.262,0;3.0028,-2.2695,0;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;-5.1906,-4.0157,0;-6.9298,-1.013,0;-.4337,.2487,0;-3.8914,-2.7607,0;-5.1947,-.5106,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7327,-.5082,0;

Duplicates CHEMBL5195746

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195746.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195746.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195746.sdf

Formula	C₁₅H₁₅Cl₂N₇O
MW	380.24
InChIKey	NVTQLQZXOAQHCI-PCCCEYSUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.9724
PSA	96.76
MR	98.0601
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.73452
PM7_Total_Energy_ev	-4175.55092
PM7_Electronic_Energy_ev	-30050.98653
PM7_Dipole_Debye	7.06019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-1.069
PM7_COSMO_Area_square_ang	378.28
PM7_COSMO_Volue_cubic_ang	406.34
PM7_Electron_Affinity_ev	1.069
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	7.74
PM7_Global_Hardness_ev	3.87
PM7_Global_Softness_ev	0.25839793281653745
PM7_Chemical_Potential_ev	-4.939
PM7_Electronigativity_ev	4.939
PM7_Back_Donation_Energy_ev	-0.9675
PM7_Electrophilicity_ev	3.15164354005168
OPENEYE_Name	1-(2,6-dichloro-4-pyridyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILES	c1c(c2c(nn(c2nc1NNC(=O)Nc3cc(nc(c3)Cl)Cl)C)C)C
Canonical_SMILES	O=C(Nc1cc(Cl)nc(c1)Cl)NNc1cc(C)c2c(n1)n(C)nc2C
InChI	1/C15H15Cl2N7O/c1-7-4-12(20-14-13(7)8(2)23-24(14)3)21-22-15(25)18-9-5-10(16)19-11(17)6-9/h4-6H,1-3H3,(H,20,21)(H2,18,19,22,25)/f/h18,21-22H
InChI_3D	1S/C15H15Cl2N7O/c1-7-4-12(20-14-13(7)8(2)23-24(14)3)21-22-15(25)18-9-5-10(16)19-11(17)6-9/h4-6H,1-3H3,(H,20,21)(H2,18,19,22,25)
AuxInfo	1/1/N:13,14,15,1,2,3,5,7,6,10,11,9,4,8,12,24,25,20,18,17,21,22,16,19,23/E:(5,6)(10,11)(16,17)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHH/rB:;;;d1s4;d2s3;s4;d4;s1;s2;d3;;s5;s7;;d7;s8d9;d10s11;s8s15s16;s6s12;s9;s12s21;d12;s10;s11;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;s22;/rC:;-4.3251,-2.5119,0;-5.1947,-1.0106,0;1.736,0,0;.868,.5079,0;-4.3294,-1.5119,0;2.6938,.311,0;1.736,-1.0071,0;0,-1.0058,0;-5.1949,-3.0157,0;-6.0645,-1.5144,0;-2.5974,-1.5094,0;.868,1.5079,0;3.0028,1.262,0;3.0028,-2.2695,0;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;-5.1906,-4.0157,0;-6.9298,-1.013,0;-.4337,.2487,0;-3.8914,-2.7607,0;-5.1947,-.5106,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7327,-.5082,0;
Duplicates	CHEMBL5195746
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195746.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195746.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195746.sdf