CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198591 (2541516)

Formula C₂₄H₂₁N₉O

MW 451.49

InChIKey INXMKTSBVBWNLU-APVMSTBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 10

HB_Donor 6

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.84

logP 5.9395

PSA 145.67

MR 133.897

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 133.65561

PM7_Total_Energy_ev -5200.36944

PM7_Electronic_Energy_ev -48980.60931

PM7_Dipole_Debye 1.9154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.122

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 407.94

PM7_COSMO_Volue_cubic_ang 530.68

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.122

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -4.3605

PM7_Electronigativity_ev 4.3605

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 2.527443872125482

OPENEYE_Name 1-[3-[[5-amino-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)N

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

InChI 1/C24H21N9O/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,25H2,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)/f/h28-31,33H

InChI_3D 1S/C24H21N9O/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,25H2,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)

AuxInfo 1/1/N:1,2,3,4,6,7,8,9,5,10,12,11,13,14,15,17,19,20,18,21,16,22,23,24,29,25,26,30,31,32,33,27,28,34/E:(2,3)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;;;;;s5s13;s11d15;d6s7;s10d11;s8d12;d9s12;d14;s21;;;s14d23;d13;d22s23;s16s26;s21;s18s22;s19s23;s17s24;s20s24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s29;s30;s31;s32;s33;/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;-2.5997,2.5006,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-5.1687,-6.0297,0;-4.3092,-4.5259,0;-6.0412,-4.5335,0;-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;-2.167,2.7513,0;-3.0331,2.75,0;-.8689,2.0033,0;-2.1551,-1.7518,0;-4.7346,-6.2778,0;-3.8751,-4.7741,0;

Duplicates CHEMBL5198591

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198591.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198591.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198591.sdf

Formula	C₂₄H₂₁N₉O
MW	451.49
InChIKey	INXMKTSBVBWNLU-APVMSTBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	10
HB_Donor	6
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.84
logP	5.9395
PSA	145.67
MR	133.897
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	133.65561
PM7_Total_Energy_ev	-5200.36944
PM7_Electronic_Energy_ev	-48980.60931
PM7_Dipole_Debye	1.9154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.122
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	407.94
PM7_COSMO_Volue_cubic_ang	530.68
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.122
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-4.3605
PM7_Electronigativity_ev	4.3605
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	2.527443872125482
OPENEYE_Name	1-[3-[[5-amino-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)N
Canonical_SMILES	O=C(Nc1ccccc1)Nc1cccc(c1)Nc1ncc(c(n1)Nc1ccc2c(c1)[nH]nc2)N
InChI	1/C24H21N9O/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,25H2,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)/f/h28-31,33H
InChI_3D	1S/C24H21N9O/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,25H2,(H,27,33)(H2,30,31,34)(H2,26,28,29,32)
AuxInfo	1/1/N:1,2,3,4,6,7,8,9,5,10,12,11,13,14,15,17,19,20,18,21,16,22,23,24,29,25,26,30,31,32,33,27,28,34/E:(2,3)(5,6)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;;;;;s5s13;s11d15;d6s7;s10d11;s8d12;d9s12;d14;s21;;;s14d23;d13;d22s23;s16s26;s21;s18s22;s19s23;s17s24;s20s24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s28;s29;s29;s30;s31;s32;s33;/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;-2.5997,2.5006,0;-.8675,1.5033,0;-2.5895,-1.5043,0;-5.1687,-6.0297,0;-4.3092,-4.5259,0;-6.0412,-4.5335,0;-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;-2.167,2.7513,0;-3.0331,2.75,0;-.8689,2.0033,0;-2.1551,-1.7518,0;-4.7346,-6.2778,0;-3.8751,-4.7741,0;
Duplicates	CHEMBL5198591
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198591.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198591.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198591.sdf