CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197537 (2540412)

Formula C₂₄H₁₉FN₈O

MW 454.47

InChIKey LICBTHNZXIPHIX-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 2.74

logP 5.9152

PSA 119.65

MR 129.451

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.00198

PM7_Total_Energy_ev -5453.05934

PM7_Electronic_Energy_ev -46808.21837

PM7_Dipole_Debye 4.76628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.351

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 433.34

PM7_COSMO_Volue_cubic_ang 514.17

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.351

PM7_Energy_Gap_ev 7.73

PM7_Global_Hardness_ev 3.865

PM7_Global_Softness_ev 0.258732212160414

PM7_Chemical_Potential_ev -4.486

PM7_Electronigativity_ev 4.486

PM7_Back_Donation_Energy_ev -0.96625

PM7_Electrophilicity_ev 2.603388874514877

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

SMILES c1cc(cc(c1)F)NC(=O)Nc2ccc(cc2)Nc3nccc(n3)Nc4ccc5cn[nH]c5c4

Canonical_SMILES O=C(Nc1cccc(c1)F)Nc1ccc(cc1)Nc1nccc(n1)Nc1ccc2c(c1)[nH]nc2

InChI 1/C24H19FN8O/c25-16-2-1-3-19(12-16)31-24(34)30-18-8-6-17(7-9-18)29-23-26-11-10-22(32-23)28-20-5-4-15-14-27-33-21(15)13-20/h1-14H,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)/f/h28-31,33H

InChI_3D 1S/C24H19FN8O/c25-16-2-1-3-19(12-16)31-24(34)30-18-8-6-17(7-9-18)29-23-26-11-10-22(32-23)28-20-5-4-15-14-27-33-21(15)13-20/h1-14H,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)

AuxInfo 1/1/N:1,9,3,2,4,5,6,7,8,10,13,12,11,14,15,21,17,18,20,19,16,22,23,24,34,25,26,29,30,31,32,27,28,33/E:(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;;;d10;;s2s14;s11d15;s5d6;s7d8;s4d11;s3d12;d9s12;s10;;;s13d23;d14;d22s23;s16s26;s19s22;s17s23;s18s24;s20s24;d24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s30;s31;s32;/rC:-10.3868,-3.0573,0;.868,-.4979,0;-9.5158,-3.5485,0;;-3.4439,-3.0093,0;-4.3202,-1.5118,0;-4.3115,-3.5169,0;-5.1877,-2.0194,0;-10.3941,-2.0521,0;-2.5981,1.5006,0;.868,1.5137,0;-8.6592,-2.0395,0;-3.4671,.9955,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-3.4527,-2.0093,0;-5.1879,-3.0246,0;0,1.0058,0;-8.6519,-3.0447,0;-9.5303,-1.5381,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.9199,-3.0346,0;-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;-6.051,-3.5296,0;-7.783,-3.5396,0;-6.9257,-2.0346,0;-9.5376,-.5381,0;-10.8177,-3.311,0;.8677,-.9979,0;-9.5121,-4.0484,0;-.4327,-.2506,0;-3.0091,-3.2561,0;-4.3223,-1.0118,0;-4.3072,-4.0169,0;-5.6215,-1.7707,0;-10.8297,-1.8065,0;-2.5989,2.0006,0;.868,2.0137,0;-8.2273,-1.7876,0;-3.9001,1.2455,0;2.8483,-.7881,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;-6.0481,-4.0296,0;-7.7801,-4.0396,0;

Duplicates CHEMBL5197537

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197537.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197537.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197537.sdf

Formula	C₂₄H₁₉FN₈O
MW	454.47
InChIKey	LICBTHNZXIPHIX-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	2.74
logP	5.9152
PSA	119.65
MR	129.451
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.00198
PM7_Total_Energy_ev	-5453.05934
PM7_Electronic_Energy_ev	-46808.21837
PM7_Dipole_Debye	4.76628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.351
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	433.34
PM7_COSMO_Volue_cubic_ang	514.17
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.351
PM7_Energy_Gap_ev	7.73
PM7_Global_Hardness_ev	3.865
PM7_Global_Softness_ev	0.258732212160414
PM7_Chemical_Potential_ev	-4.486
PM7_Electronigativity_ev	4.486
PM7_Back_Donation_Energy_ev	-0.96625
PM7_Electrophilicity_ev	2.603388874514877
OPENEYE_Name	1-(3-fluorophenyl)-3-[4-[[4-(1~{H}-indazol-6-ylamino)pyrimidin-2-yl]amino]phenyl]urea
SMILES	c1cc(cc(c1)F)NC(=O)Nc2ccc(cc2)Nc3nccc(n3)Nc4ccc5cn[nH]c5c4
Canonical_SMILES	O=C(Nc1cccc(c1)F)Nc1ccc(cc1)Nc1nccc(n1)Nc1ccc2c(c1)[nH]nc2
InChI	1/C24H19FN8O/c25-16-2-1-3-19(12-16)31-24(34)30-18-8-6-17(7-9-18)29-23-26-11-10-22(32-23)28-20-5-4-15-14-27-33-21(15)13-20/h1-14H,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)/f/h28-31,33H
InChI_3D	1S/C24H19FN8O/c25-16-2-1-3-19(12-16)31-24(34)30-18-8-6-17(7-9-18)29-23-26-11-10-22(32-23)28-20-5-4-15-14-27-33-21(15)13-20/h1-14H,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)
AuxInfo	1/1/N:1,9,3,2,4,5,6,7,8,10,13,12,11,14,15,21,17,18,20,19,16,22,23,24,34,25,26,29,30,31,32,27,28,33/E:(6,7)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;d5;s6;s1;;;;d10;;s2s14;s11d15;s5d6;s7d8;s4d11;s3d12;d9s12;s10;;;s13d23;d14;d22s23;s16s26;s19s22;s17s23;s18s24;s20s24;d24;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s30;s31;s32;/rC:-10.3868,-3.0573,0;.868,-.4979,0;-9.5158,-3.5485,0;;-3.4439,-3.0093,0;-4.3202,-1.5118,0;-4.3115,-3.5169,0;-5.1877,-2.0194,0;-10.3941,-2.0521,0;-2.5981,1.5006,0;.868,1.5137,0;-8.6592,-2.0395,0;-3.4671,.9955,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-3.4527,-2.0093,0;-5.1879,-3.0246,0;0,1.0058,0;-8.6519,-3.0447,0;-9.5303,-1.5381,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.9199,-3.0346,0;-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;-6.051,-3.5296,0;-7.783,-3.5396,0;-6.9257,-2.0346,0;-9.5376,-.5381,0;-10.8177,-3.311,0;.8677,-.9979,0;-9.5121,-4.0484,0;-.4327,-.2506,0;-3.0091,-3.2561,0;-4.3223,-1.0118,0;-4.3072,-4.0169,0;-5.6215,-1.7707,0;-10.8297,-1.8065,0;-2.5989,2.0006,0;.868,2.0137,0;-8.2273,-1.7876,0;-3.9001,1.2455,0;2.8483,-.7881,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;-6.0481,-4.0296,0;-7.7801,-4.0396,0;
Duplicates	CHEMBL5197537
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197537.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197537.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197537.sdf