CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199085 (2542029)

Formula C₂₄H₁₉FN₈O

MW 454.47

InChIKey BUHFGMQEBAQYST-APVMSTBTNA-N

Entry_Date 2023-10-01

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 79.34931

PM7_Total_Energy_ev -5453.00821

PM7_Electronic_Energy_ev -49186.32422

PM7_Dipole_Debye 2.52648

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -0.715

PM7_COSMO_Area_square_ang 403.4

PM7_COSMO_Volue_cubic_ang 526.09

PM7_Electron_Affinity_ev 0.715

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 7.945

PM7_Global_Hardness_ev 3.9725

PM7_Global_Softness_ev 0.2517306482064191

PM7_Chemical_Potential_ev -4.6875

PM7_Electronigativity_ev 4.6875

PM7_Back_Donation_Energy_ev -0.993125

PM7_Electrophilicity_ev 2.7655955003146633

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

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

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

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

AuxInfo 1/1/N:1,3,4,2,8,9,5,6,7,10,13,12,11,14,15,21,17,19,20,18,16,22,23,24,34,25,26,29,30,31,32,27,28,33/E:(5,6)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;s7;;;;d10;;s2s14;s11d15;s6d7;s5d11;s3d12;d4s12;s8d9;s10;;;s13d23;d14;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:-4.3092,-3.5181,0;.868,-.4979,0;-3.4483,-3.0093,0;-5.1834,-3.0218,0;;-8.6505,-3.0419,0;-9.5288,-1.5457,0;-9.5173,-3.5508,0;-10.3957,-2.0546,0;-2.5981,1.5006,0;.868,1.5137,0;-4.3268,-1.513,0;-3.4671,.9955,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-8.6606,-2.0419,0;0,1.0058,0;-3.4527,-2.0093,0;-5.1966,-2.0168,0;-10.3943,-3.0597,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.9286,-2.0293,0;-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;-7.7982,-1.5356,0;-6.0662,-1.5231,0;-6.9214,-3.0293,0;-11.2567,-3.566,0;-4.3049,-4.0181,0;.8677,-.9979,0;-3.0135,-3.2562,0;-5.6138,-3.2762,0;-.4327,-.2506,0;-8.2153,-3.2881,0;-9.5317,-1.0457,0;-9.5122,-4.0507,0;-10.8298,-1.8064,0;-2.5989,2.0006,0;.868,2.0137,0;-4.329,-1.013,0;-3.9001,1.2455,0;2.8483,-.7881,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;-7.8019,-1.0356,0;-6.0699,-1.0231,0;

Duplicates CHEMBL5199085

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199085.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199085.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199085.sdf

Formula	C₂₄H₁₉FN₈O
MW	454.47
InChIKey	BUHFGMQEBAQYST-APVMSTBTNA-N
Entry_Date	2023-10-01
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	79.34931
PM7_Total_Energy_ev	-5453.00821
PM7_Electronic_Energy_ev	-49186.32422
PM7_Dipole_Debye	2.52648
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-0.715
PM7_COSMO_Area_square_ang	403.4
PM7_COSMO_Volue_cubic_ang	526.09
PM7_Electron_Affinity_ev	0.715
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	7.945
PM7_Global_Hardness_ev	3.9725
PM7_Global_Softness_ev	0.2517306482064191
PM7_Chemical_Potential_ev	-4.6875
PM7_Electronigativity_ev	4.6875
PM7_Back_Donation_Energy_ev	-0.993125
PM7_Electrophilicity_ev	2.7655955003146633
OPENEYE_Name	1-(4-fluorophenyl)-3-[3-[[4-(1~{H}-indazol-6-ylamino)pyrimidin-2-yl]amino]phenyl]urea
SMILES	c1cc(cc(c1)NC(=O)Nc2ccc(cc2)F)Nc3nccc(n3)Nc4ccc5cn[nH]c5c4
Canonical_SMILES	O=C(Nc1ccc(cc1)F)Nc1cccc(c1)Nc1nccc(n1)Nc1ccc2c(c1)[nH]nc2
InChI	1/C24H19FN8O/c25-16-5-8-17(9-6-16)30-24(34)31-19-3-1-2-18(12-19)29-23-26-11-10-22(32-23)28-20-7-4-15-14-27-33-21(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/c25-16-5-8-17(9-6-16)30-24(34)31-19-3-1-2-18(12-19)29-23-26-11-10-22(32-23)28-20-7-4-15-14-27-33-21(15)13-20/h1-14H,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)
AuxInfo	1/1/N:1,3,4,2,8,9,5,6,7,10,13,12,11,14,15,21,17,19,20,18,16,22,23,24,34,25,26,29,30,31,32,27,28,33/E:(5,6)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;;;d6;s7;;;;d10;;s2s14;s11d15;s6d7;s5d11;s3d12;d4s12;s8d9;s10;;;s13d23;d14;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:-4.3092,-3.5181,0;.868,-.4979,0;-3.4483,-3.0093,0;-5.1834,-3.0218,0;;-8.6505,-3.0419,0;-9.5288,-1.5457,0;-9.5173,-3.5508,0;-10.3957,-2.0546,0;-2.5981,1.5006,0;.868,1.5137,0;-4.3268,-1.513,0;-3.4671,.9955,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-8.6606,-2.0419,0;0,1.0058,0;-3.4527,-2.0093,0;-5.1966,-2.0168,0;-10.3943,-3.0597,0;-1.732,1.0008,0;-2.5953,-.5043,0;-6.9286,-2.0293,0;-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;-7.7982,-1.5356,0;-6.0662,-1.5231,0;-6.9214,-3.0293,0;-11.2567,-3.566,0;-4.3049,-4.0181,0;.8677,-.9979,0;-3.0135,-3.2562,0;-5.6138,-3.2762,0;-.4327,-.2506,0;-8.2153,-3.2881,0;-9.5317,-1.0457,0;-9.5122,-4.0507,0;-10.8298,-1.8064,0;-2.5989,2.0006,0;.868,2.0137,0;-4.329,-1.013,0;-3.9001,1.2455,0;2.8483,-.7881,0;2.8483,1.7923,0;-.8689,2.0033,0;-2.1551,-1.7518,0;-7.8019,-1.0356,0;-6.0699,-1.0231,0;
Duplicates	CHEMBL5199085
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199085.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199085.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199085.sdf