CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187080_p0 (2528964)

Formula C₂₁H₂₁FN₈O

MW 420.45

InChIKey NDPMMGPUDNAGAX-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 3.726

PSA 117.87

MR 119.413

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.60369

PM7_Total_Energy_ev -5109.87564

PM7_Electronic_Energy_ev -42428.57739

PM7_Dipole_Debye 3.01273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.21

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 423.85

PM7_COSMO_Volue_cubic_ang 474.78

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.21

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -4.4045

PM7_Electronigativity_ev 4.4045

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 2.548892425436868

OPENEYE_Name 4-[3-(2-aminoethylidene)azetidin-1-yl]-6-fluoro-~{N}-methyl-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-8-amine

SMILES c1c2c3c(nc(nc3N4CC(=CCN)C4)Oc5cnc(nc5)C)[nH]c2c(cc1F)NC

Canonical_SMILES NCC=C1CN(C1)c1nc(Oc2cnc(nc2)C)nc2c1c1cc(F)cc(c1[nH]2)NC

InChI 1/C21H21FN8O/c1-11-25-7-14(8-26-11)31-21-28-19-17(20(29-21)30-9-12(10-30)3-4-23)15-5-13(22)6-16(24-2)18(15)27-19/h3,5-8,24H,4,9-10,23H2,1-2H3,(H,27,28,29)/f/h27H

InChI_3D 1S/C21H21FN8O/c1-11-25-7-14(8-26-11)31-21-28-19-17(20(29-21)30-9-12(10-30)3-4-23)15-5-13(22)6-16(24-2)18(15)27-19/h3,5-8,24H,4,9-10,23H2,1-2H3,(H,27,28,29)

AuxInfo 1/1/N:19,20,16,21,1,2,3,4,17,18,13,15,10,9,5,8,6,7,11,12,14,31,28,29,22,23,26,24,25,27,30/E:(7,8)(9,10)(25,26)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;d3s4;s1d2;d6;s6;;;;d15;s15;s15;s13;;s16;s3d13;d4s13;s11d14;d12s14;s7s11;s12s17s18;s21;s8s20;s9s14;s10;s1;s2;s3;s4;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;s28;s28;s29;/rC:-1.3124,-1.1604,0;;-7.205,1.409,0;-5.5508,1.9326,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-6.2234,1.1927,0;-.3205,-.9605,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-6.8315,3.1031,0;-4.9434,.0258,0;-2.9134,-3.4476,0;-2.6075,-4.3997,0;-2.4565,-2.5582,0;-3.8028,-2.9907,0;-7.1306,4.0574,0;-1.0207,2.4572,0;-3.2791,-5.1406,0;-7.5138,2.3653,0;-5.85,2.8868,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;-3.9507,-5.8815,0;-.3563,1.7097,0;-5.9203,.2397,0;.3417,-1.7098,0;-1.4713,-1.6345,0;.49,.0996,0;-7.5412,1.039,0;-5.0625,1.825,0;-2.1188,-4.5052,0;-2.0118,-2.7866,0;-2.228,-2.1134,0;-4.2476,-2.7622,0;-4.0313,-3.4354,0;-7.6077,3.9078,0;-6.6535,4.2069,0;-7.2802,4.5345,0;-1.3944,2.125,0;-1.3528,2.8309,0;-.6469,2.7894,0;-3.6496,-4.8048,0;-2.9087,-5.4764,0;-2.4775,1.6478,0;-4.4394,-5.7759,0;-3.7978,-6.3576,0;.1334,1.8105,0;

Duplicates CHEMBL5187080_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187080_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187080_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187080_p0.sdf

Formula	C₂₁H₂₁FN₈O
MW	420.45
InChIKey	NDPMMGPUDNAGAX-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	3.726
PSA	117.87
MR	119.413
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.60369
PM7_Total_Energy_ev	-5109.87564
PM7_Electronic_Energy_ev	-42428.57739
PM7_Dipole_Debye	3.01273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.21
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	423.85
PM7_COSMO_Volue_cubic_ang	474.78
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.21
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-4.4045
PM7_Electronigativity_ev	4.4045
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	2.548892425436868
OPENEYE_Name	4-[3-(2-aminoethylidene)azetidin-1-yl]-6-fluoro-~{N}-methyl-2-(2-methylpyrimidin-5-yl)oxy-9~{H}-pyrimido[4,5-b]indol-8-amine
SMILES	c1c2c3c(nc(nc3N4CC(=CCN)C4)Oc5cnc(nc5)C)[nH]c2c(cc1F)NC
Canonical_SMILES	NCC=C1CN(C1)c1nc(Oc2cnc(nc2)C)nc2c1c1cc(F)cc(c1[nH]2)NC
InChI	1/C21H21FN8O/c1-11-25-7-14(8-26-11)31-21-28-19-17(20(29-21)30-9-12(10-30)3-4-23)15-5-13(22)6-16(24-2)18(15)27-19/h3,5-8,24H,4,9-10,23H2,1-2H3,(H,27,28,29)/f/h27H
InChI_3D	1S/C21H21FN8O/c1-11-25-7-14(8-26-11)31-21-28-19-17(20(29-21)30-9-12(10-30)3-4-23)15-5-13(22)6-16(24-2)18(15)27-19/h3,5-8,24H,4,9-10,23H2,1-2H3,(H,27,28,29)
AuxInfo	1/1/N:19,20,16,21,1,2,3,4,17,18,13,15,10,9,5,8,6,7,11,12,14,31,28,29,22,23,26,24,25,27,30/E:(7,8)(9,10)(25,26)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s5;s5;s2d7;d3s4;s1d2;d6;s6;;;;d15;s15;s15;s13;;s16;s3d13;d4s13;s11d14;d12s14;s7s11;s12s17s18;s21;s8s20;s9s14;s10;s1;s2;s3;s4;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s26;s28;s28;s29;/rC:-1.3124,-1.1604,0;;-7.205,1.409,0;-5.5508,1.9326,0;-1.9803,-.4068,0;-2.9803,-.4033,0;-1.6599,.5538,0;-.6715,.7607,0;-6.2234,1.1927,0;-.3205,-.9605,0;-3.2868,.5554,0;-3.6518,-1.1492,0;-6.8315,3.1031,0;-4.9434,.0258,0;-2.9134,-3.4476,0;-2.6075,-4.3997,0;-2.4565,-2.5582,0;-3.8028,-2.9907,0;-7.1306,4.0574,0;-1.0207,2.4572,0;-3.2791,-5.1406,0;-7.5138,2.3653,0;-5.85,2.8868,0;-4.2648,.7681,0;-4.6369,-.9329,0;-2.4768,1.1478,0;-3.3459,-2.1013,0;-3.9507,-5.8815,0;-.3563,1.7097,0;-5.9203,.2397,0;.3417,-1.7098,0;-1.4713,-1.6345,0;.49,.0996,0;-7.5412,1.039,0;-5.0625,1.825,0;-2.1188,-4.5052,0;-2.0118,-2.7866,0;-2.228,-2.1134,0;-4.2476,-2.7622,0;-4.0313,-3.4354,0;-7.6077,3.9078,0;-6.6535,4.2069,0;-7.2802,4.5345,0;-1.3944,2.125,0;-1.3528,2.8309,0;-.6469,2.7894,0;-3.6496,-4.8048,0;-2.9087,-5.4764,0;-2.4775,1.6478,0;-4.4394,-5.7759,0;-3.7978,-6.3576,0;.1334,1.8105,0;
Duplicates	CHEMBL5187080_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187080_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187080_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187080_p0.sdf