CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192261 (2534631)

Formula C₂₄H₂₀N₈O

MW 436.48

InChIKey RONBLJNUSUXKKB-WYXHZSCLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 33

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 2.61

logP 5.7761

PSA 119.65

MR 129.493

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 132.70985

PM7_Total_Energy_ev -5000.59031

PM7_Electronic_Energy_ev -45537.34769

PM7_Dipole_Debye 2.93638

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.287

PM7_LUMO_Energy_ev -0.616

PM7_COSMO_Area_square_ang 403.87

PM7_COSMO_Volue_cubic_ang 508.44

PM7_Electron_Affinity_ev 0.616

PM7_Ionization_Energy_ev 8.287

PM7_Energy_Gap_ev 7.671

PM7_Global_Hardness_ev 3.8355

PM7_Global_Softness_ev 0.2607222004953722

PM7_Chemical_Potential_ev -4.4515

PM7_Electronigativity_ev 4.4515

PM7_Back_Donation_Energy_ev -0.958875

PM7_Electrophilicity_ev 2.583216301655586

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

SMILES c1ccc(cc1)NC(=O)Nc2cccc(c2)Nc3nccc(n3)Nc4ccc5c(c4)cn[nH]5

Canonical_SMILES O=C(Nc1ccccc1)Nc1cccc(c1)Nc1nccc(n1)Nc1ccc2c(c1)cn[nH]2

InChI 1/C24H20N8O/c33-24(29-17-5-2-1-3-6-17)30-19-8-4-7-18(14-19)28-23-25-12-11-22(31-23)27-20-9-10-21-16(13-20)15-26-32-21/h1-15H,(H,26,32)(H2,29,30,33)(H2,25,27,28,31)/f/h27-30,32H

InChI_3D 1S/C24H20N8O/c33-24(29-17-5-2-1-3-6-17)30-19-8-4-7-18(14-19)28-23-25-12-11-22(31-23)27-20-9-10-21-16(13-20)15-26-32-21/h1-15H,(H,26,32)(H2,29,30,33)(H2,25,27,28,31)

AuxInfo 1/1/N:1,2,3,4,6,7,8,9,10,5,11,14,12,13,15,16,18,20,21,19,17,22,23,24,25,26,29,30,31,32,27,28,33/E:(2,3)(5,6)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;;;;d11;;s12s15;s5d16;d6s7;s10d12;s8d13;d9s13;s11;;;s14d23;d15;d22s23;s17s26;s19s22;s20s23;s18s24;s21s24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s29;s30;s31;s32;/rC:-1.693,-11.032,0;-2.5633,-10.5395,0;-.8284,-10.5295,0;1.7542,-5.9965,0;.868,1.5137,0;-2.5691,-9.5343,0;-.8341,-9.5243,0;1.7455,-4.9965,0;.8865,-6.5041,0;0,1.0058,0;-1.7306,-2,0;.868,-.4979,0;.0104,-5.0066,0;-1.7292,-3.0051,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-1.7045,-9.0216,0;;.878,-4.499,0;.0103,-6.0117,0;-.8639,-1.5012,0;.0056,-3.0027,0;-.8471,-7.5166,0;-.8611,-3.5114,0;3.2858,.5022,0;.0042,-1.9976,0;2.6938,1.3168,0;-.8653,-.5012,0;.8737,-3.499,0;-1.7103,-8.0216,0;-.8529,-6.5167,0;.0217,-8.0117,0;-1.6901,-11.532,0;-2.9945,-10.7926,0;-.3943,-10.7776,0;2.189,-6.2434,0;.868,2.0137,0;-3.0043,-9.288,0;-.4018,-9.2731,0;2.1771,-4.744,0;.8909,-7.0041,0;-.4337,1.2545,0;-2.1636,-1.75,0;.8677,-.9979,0;-.4233,-4.7578,0;-2.1626,-3.2545,0;2.8483,-.7881,0;2.8483,1.7923,0;-1.2987,-.2518,0;1.3057,-3.2471,0;-2.1447,-7.7741,0;-1.2873,-6.2692,0;

Duplicates CHEMBL5192261

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192261.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192261.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192261.sdf

Formula	C₂₄H₂₀N₈O
MW	436.48
InChIKey	RONBLJNUSUXKKB-WYXHZSCLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	33
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	2.61
logP	5.7761
PSA	119.65
MR	129.493
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	132.70985
PM7_Total_Energy_ev	-5000.59031
PM7_Electronic_Energy_ev	-45537.34769
PM7_Dipole_Debye	2.93638
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.287
PM7_LUMO_Energy_ev	-0.616
PM7_COSMO_Area_square_ang	403.87
PM7_COSMO_Volue_cubic_ang	508.44
PM7_Electron_Affinity_ev	0.616
PM7_Ionization_Energy_ev	8.287
PM7_Energy_Gap_ev	7.671
PM7_Global_Hardness_ev	3.8355
PM7_Global_Softness_ev	0.2607222004953722
PM7_Chemical_Potential_ev	-4.4515
PM7_Electronigativity_ev	4.4515
PM7_Back_Donation_Energy_ev	-0.958875
PM7_Electrophilicity_ev	2.583216301655586
OPENEYE_Name	1-[3-[[4-(1~{H}-indazol-5-ylamino)pyrimidin-2-yl]amino]phenyl]-3-phenyl-urea
SMILES	c1ccc(cc1)NC(=O)Nc2cccc(c2)Nc3nccc(n3)Nc4ccc5c(c4)cn[nH]5
Canonical_SMILES	O=C(Nc1ccccc1)Nc1cccc(c1)Nc1nccc(n1)Nc1ccc2c(c1)cn[nH]2
InChI	1/C24H20N8O/c33-24(29-17-5-2-1-3-6-17)30-19-8-4-7-18(14-19)28-23-25-12-11-22(31-23)27-20-9-10-21-16(13-20)15-26-32-21/h1-15H,(H,26,32)(H2,29,30,33)(H2,25,27,28,31)/f/h27-30,32H
InChI_3D	1S/C24H20N8O/c33-24(29-17-5-2-1-3-6-17)30-19-8-4-7-18(14-19)28-23-25-12-11-22(31-23)27-20-9-10-21-16(13-20)15-26-32-21/h1-15H,(H,26,32)(H2,29,30,33)(H2,25,27,28,31)
AuxInfo	1/1/N:1,2,3,4,6,7,8,9,10,5,11,14,12,13,15,16,18,20,21,19,17,22,23,24,25,26,29,30,31,32,27,28,33/E:(2,3)(5,6)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s4;d5;;;;d11;;s12s15;s5d16;d6s7;s10d12;s8d13;d9s13;s11;;;s14d23;d15;d22s23;s17s26;s19s22;s20s23;s18s24;s21s24;d24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s28;s29;s30;s31;s32;/rC:-1.693,-11.032,0;-2.5633,-10.5395,0;-.8284,-10.5295,0;1.7542,-5.9965,0;.868,1.5137,0;-2.5691,-9.5343,0;-.8341,-9.5243,0;1.7455,-4.9965,0;.8865,-6.5041,0;0,1.0058,0;-1.7306,-2,0;.868,-.4979,0;.0104,-5.0066,0;-1.7292,-3.0051,0;2.6938,-.3126,0;1.736,-.0013,0;1.736,1.0058,0;-1.7045,-9.0216,0;;.878,-4.499,0;.0103,-6.0117,0;-.8639,-1.5012,0;.0056,-3.0027,0;-.8471,-7.5166,0;-.8611,-3.5114,0;3.2858,.5022,0;.0042,-1.9976,0;2.6938,1.3168,0;-.8653,-.5012,0;.8737,-3.499,0;-1.7103,-8.0216,0;-.8529,-6.5167,0;.0217,-8.0117,0;-1.6901,-11.532,0;-2.9945,-10.7926,0;-.3943,-10.7776,0;2.189,-6.2434,0;.868,2.0137,0;-3.0043,-9.288,0;-.4018,-9.2731,0;2.1771,-4.744,0;.8909,-7.0041,0;-.4337,1.2545,0;-2.1636,-1.75,0;.8677,-.9979,0;-.4233,-4.7578,0;-2.1626,-3.2545,0;2.8483,-.7881,0;2.8483,1.7923,0;-1.2987,-.2518,0;1.3057,-3.2471,0;-2.1447,-7.7741,0;-1.2873,-6.2692,0;
Duplicates	CHEMBL5192261
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192261.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192261.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192261.sdf