CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195541 (108589)

Formula C₁₇H₁₉Cl₂N₇O

MW 408.29

InChIKey RNSLRQNDXRSASX-DEQWKVSHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

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 3.91

logP 4.7874

PSA 96.76

MR 107.674

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.6116

PM7_Total_Energy_ev -4475.37638

PM7_Electronic_Energy_ev -34682.77167

PM7_Dipole_Debye 7.09156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -1.063

PM7_COSMO_Area_square_ang 410.34

PM7_COSMO_Volue_cubic_ang 452.08

PM7_Electron_Affinity_ev 1.063

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 7.713

PM7_Global_Hardness_ev 3.8565

PM7_Global_Softness_ev 0.25930247633864906

PM7_Chemical_Potential_ev -4.9195

PM7_Electronigativity_ev 4.9195

PM7_Back_Donation_Energy_ev -0.964125

PM7_Electrophilicity_ev 3.1377518799429533

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

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

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

InChI 1/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)/f/h20,23-24H

InChI_3D 1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)

AuxInfo 1/1/N:14,15,13,16,2,3,1,17,7,6,5,10,11,9,4,8,12,26,27,22,20,19,23,24,18,21,25/E:(1,2)(5,6)(12,13)(18,19)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHHHHHH/rB:;;;d1s4;d2s3;s4;d4;s1;s2;d3;;s7;;;;s5s14s15;d7;s8d9;d10s11;s8s16s18;s6s12;s9;s12s23;d12;s10;s11;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s22;s23;s24;/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;3.0028,1.262,0;-.132,1.5079,0;.868,2.5079,0;3.0028,-2.2695,0;.868,1.5079,0;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;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-.132,2.0079,0;-.132,1.0079,0;-.632,1.5079,0;.368,2.5079,0;1.368,2.5079,0;.868,3.0079,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;1.368,1.5079,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7327,-.5082,0;

Duplicates ChEBI195541

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195541.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195541.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195541.sdf

Formula	C₁₇H₁₉Cl₂N₇O
MW	408.29
InChIKey	RNSLRQNDXRSASX-DEQWKVSHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
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	3.91
logP	4.7874
PSA	96.76
MR	107.674
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.6116
PM7_Total_Energy_ev	-4475.37638
PM7_Electronic_Energy_ev	-34682.77167
PM7_Dipole_Debye	7.09156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-1.063
PM7_COSMO_Area_square_ang	410.34
PM7_COSMO_Volue_cubic_ang	452.08
PM7_Electron_Affinity_ev	1.063
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	7.713
PM7_Global_Hardness_ev	3.8565
PM7_Global_Softness_ev	0.25930247633864906
PM7_Chemical_Potential_ev	-4.9195
PM7_Electronigativity_ev	4.9195
PM7_Back_Donation_Energy_ev	-0.964125
PM7_Electrophilicity_ev	3.1377518799429533
OPENEYE_Name	1-(2,6-dichloro-4-pyridyl)-3-[(4-isopropyl-1,3-dimethyl-pyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILES	c1c(c2c(nn(c2nc1NNC(=O)Nc3cc(nc(c3)Cl)Cl)C)C)C(C)C
Canonical_SMILES	O=C(Nc1cc(Cl)nc(c1)Cl)NNc1cc(C(C)C)c2c(n1)n(C)nc2C
InChI	1/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)/f/h20,23-24H
InChI_3D	1S/C17H19Cl2N7O/c1-8(2)11-7-14(22-16-15(11)9(3)25-26(16)4)23-24-17(27)20-10-5-12(18)21-13(19)6-10/h5-8H,1-4H3,(H,22,23)(H2,20,21,24,27)
AuxInfo	1/1/N:14,15,13,16,2,3,1,17,7,6,5,10,11,9,4,8,12,26,27,22,20,19,23,24,18,21,25/E:(1,2)(5,6)(12,13)(18,19)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCNNNNNNNOClClHHHHHHHHHHHHHHHHHHH/rB:;;;d1s4;d2s3;s4;d4;s1;s2;d3;;s7;;;;s5s14s15;d7;s8d9;d10s11;s8s16s18;s6s12;s9;s12s23;d12;s10;s11;s1;s2;s3;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s22;s23;s24;/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;3.0028,1.262,0;-.132,1.5079,0;.868,2.5079,0;3.0028,-2.2695,0;.868,1.5079,0;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;2.5273,1.4166,0;3.1574,1.7376,0;3.4784,1.1075,0;-.132,2.0079,0;-.132,1.0079,0;-.632,1.5079,0;.368,2.5079,0;1.368,2.5079,0;.868,3.0079,0;2.5272,-2.424,0;3.4783,-2.115,0;3.1573,-2.745,0;1.368,1.5079,0;-3.4648,-.5107,0;-.8646,-2.007,0;-1.7327,-.5082,0;
Duplicates	ChEBI195541
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195541.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195541.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195541.sdf