CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197335 (2540204)

Formula C₂₄H₁₉ClN₈O

MW 470.92

InChIKey VUYLVRXYLYJMMD-APVMSTBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 6.4295

PSA 119.65

MR 134.503

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.03342

PM7_Total_Energy_ev -5254.20855

PM7_Electronic_Energy_ev -48927.19765

PM7_Dipole_Debye 2.18263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev -0.82

PM7_COSMO_Area_square_ang 414.94

PM7_COSMO_Volue_cubic_ang 540.24

PM7_Electron_Affinity_ev 0.82

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 7.887

PM7_Global_Hardness_ev 3.9435

PM7_Global_Softness_ev 0.2535818435400025

PM7_Chemical_Potential_ev -4.7635

PM7_Electronigativity_ev 4.7635

PM7_Back_Donation_Energy_ev -0.985875

PM7_Electrophilicity_ev 2.877004215798149

OPENEYE_Name 1-[3-[[5-chloro-4-(1~{H}-indazol-6-ylamino)pyrimidin-2-yl]amino]phenyl]-3-phenyl-urea

SMILES c1ccc(cc1)NC(=O)Nc2cccc(c2)Nc3ncc(c(n3)Nc4ccc5cn[nH]c5c4)Cl

Canonical_SMILES O=C(Nc1ccccc1)Nc1cccc(c1)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)Cl

InChI 1/C24H19ClN8O/c25-20-14-26-23(32-22(20)28-19-10-9-15-13-27-33-21(15)12-19)29-17-7-4-8-18(11-17)31-24(34)30-16-5-2-1-3-6-16/h1-14H,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)/f/h28-31,33H

InChI_3D 1S/C24H19ClN8O/c25-20-14-26-23(32-22(20)28-19-10-9-15-13-27-33-21(15)12-19)29-17-7-4-8-18(11-17)31-24(34)30-16-5-2-1-3-6-16/h1-14H,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)

AuxInfo 1/1/N:1,2,3,4,6,7,8,9,5,10,12,11,13,14,15,17,19,20,18,21,16,22,23,24,34,25,26,29,30,31,32,27,28,33/E:(2,3)(5,6)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;;;;;s5s13;s11d15;d6s7;s10d11;s8d12;d9s12;d14;s21;;;s14d23;d13;d22s23;s16s26;s18s22;s19s23;s17s24;s20s24;d24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s30;s31;s32;/rC:-7.7692,-7.5462,0;-6.9024,-8.045,0;-7.7765,-6.5462,0;-5.1876,-2.0168,0;.868,-.4979,0;-6.0341,-7.5386,0;-6.9081,-6.0398,0;-4.3223,-1.5156,0;-5.1833,-3.022,0;;.868,1.5137,0;-3.4483,-3.0145,0;2.6938,-.3126,0;-3.4671,.9955,0;1.736,-.0013,0;1.736,1.0058,0;-6.0325,-6.5335,0;0,1.0058,0;-3.4527,-2.0093,0;-4.3136,-3.526,0;-2.5981,1.5006,0;-1.732,1.0008,0;-2.5953,-.5043,0;-5.1731,-5.0297,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-5.1687,-6.0297,0;-4.3092,-4.5259,0;-6.0412,-4.5335,0;-2.5997,2.5006,0;-8.2011,-7.7981,0;-6.901,-8.545,0;-8.2109,-6.2987,0;-5.6214,-1.7681,0;.8677,-.9979,0;-5.6007,-7.788,0;-6.9118,-5.5399,0;-4.3245,-1.0156,0;-5.6159,-3.2726,0;-.4327,-.2506,0;.868,2.0137,0;-3.0135,-3.2613,0;2.8483,-.7881,0;-3.9001,1.2455,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;-4.7346,-6.2778,0;-3.8751,-4.7741,0;

Duplicates CHEMBL5197335

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197335.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197335.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197335.sdf

Formula	C₂₄H₁₉ClN₈O
MW	470.92
InChIKey	VUYLVRXYLYJMMD-APVMSTBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	6.4295
PSA	119.65
MR	134.503
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.03342
PM7_Total_Energy_ev	-5254.20855
PM7_Electronic_Energy_ev	-48927.19765
PM7_Dipole_Debye	2.18263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	-0.82
PM7_COSMO_Area_square_ang	414.94
PM7_COSMO_Volue_cubic_ang	540.24
PM7_Electron_Affinity_ev	0.82
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	7.887
PM7_Global_Hardness_ev	3.9435
PM7_Global_Softness_ev	0.2535818435400025
PM7_Chemical_Potential_ev	-4.7635
PM7_Electronigativity_ev	4.7635
PM7_Back_Donation_Energy_ev	-0.985875
PM7_Electrophilicity_ev	2.877004215798149
OPENEYE_Name	1-[3-[[5-chloro-4-(1~{H}-indazol-6-ylamino)pyrimidin-2-yl]amino]phenyl]-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)Nc2cccc(c2)Nc3ncc(c(n3)Nc4ccc5cn[nH]c5c4)Cl
Canonical_SMILES	O=C(Nc1ccccc1)Nc1cccc(c1)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)Cl
InChI	1/C24H19ClN8O/c25-20-14-26-23(32-22(20)28-19-10-9-15-13-27-33-21(15)12-19)29-17-7-4-8-18(11-17)31-24(34)30-16-5-2-1-3-6-16/h1-14H,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)/f/h28-31,33H
InChI_3D	1S/C24H19ClN8O/c25-20-14-26-23(32-22(20)28-19-10-9-15-13-27-33-21(15)12-19)29-17-7-4-8-18(11-17)31-24(34)30-16-5-2-1-3-6-16/h1-14H,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)
AuxInfo	1/1/N:1,2,3,4,6,7,8,9,5,10,12,11,13,14,15,17,19,20,18,21,16,22,23,24,34,25,26,29,30,31,32,27,28,33/E:(2,3)(5,6)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;;;;;s5s13;s11d15;d6s7;s10d11;s8d12;d9s12;d14;s21;;;s14d23;d13;d22s23;s16s26;s18s22;s19s23;s17s24;s20s24;d24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s30;s31;s32;/rC:-7.7692,-7.5462,0;-6.9024,-8.045,0;-7.7765,-6.5462,0;-5.1876,-2.0168,0;.868,-.4979,0;-6.0341,-7.5386,0;-6.9081,-6.0398,0;-4.3223,-1.5156,0;-5.1833,-3.022,0;;.868,1.5137,0;-3.4483,-3.0145,0;2.6938,-.3126,0;-3.4671,.9955,0;1.736,-.0013,0;1.736,1.0058,0;-6.0325,-6.5335,0;0,1.0058,0;-3.4527,-2.0093,0;-4.3136,-3.526,0;-2.5981,1.5006,0;-1.732,1.0008,0;-2.5953,-.5043,0;-5.1731,-5.0297,0;-3.47,-.0094,0;3.2858,.5022,0;-1.7264,.0008,0;2.6938,1.3168,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-5.1687,-6.0297,0;-4.3092,-4.5259,0;-6.0412,-4.5335,0;-2.5997,2.5006,0;-8.2011,-7.7981,0;-6.901,-8.545,0;-8.2109,-6.2987,0;-5.6214,-1.7681,0;.8677,-.9979,0;-5.6007,-7.788,0;-6.9118,-5.5399,0;-4.3245,-1.0156,0;-5.6159,-3.2726,0;-.4327,-.2506,0;.868,2.0137,0;-3.0135,-3.2613,0;2.8483,-.7881,0;-3.9001,1.2455,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;-4.7346,-6.2778,0;-3.8751,-4.7741,0;
Duplicates	CHEMBL5197335
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197335.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197335.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197335.sdf