CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101558_s0_p7 (1645)

Formula C₂₁H₂₄F₂N₅O₂

MW 416.45

InChIKey ZVSBKYYVBCKDBO-MDSIYWPANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 2.2722

PSA 83.74

MR 112.071

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.12612

PM7_Total_Energy_ev -5347.93293

PM7_Electronic_Energy_ev -39982.25263

PM7_Dipole_Debye 34.29401

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.254

PM7_LUMO_Energy_ev -4.344

PM7_COSMO_Area_square_ang 442.17

PM7_COSMO_Volue_cubic_ang 484.25

PM7_Electron_Affinity_ev 4.344

PM7_Ionization_Energy_ev 10.254

PM7_Energy_Gap_ev 5.91

PM7_Global_Hardness_ev 2.955

PM7_Global_Softness_ev 0.338409475465313

PM7_Chemical_Potential_ev -7.299

PM7_Electronigativity_ev 7.299

PM7_Back_Donation_Energy_ev -0.73875

PM7_Electrophilicity_ev 9.014450253807107

OPENEYE_Name [(2~{R})-3-[4-[[6-(2,6-difluoroanilino)pyrimidin-4-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium

SMILES c1cc(c(c(c1)F)Nc2cc(ncn2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)F

Canonical_SMILES O[C@H](C[NH+](C)C)COc1ccc(cc1)Nc1ncnc(c1)Nc1c(F)cccc1F

InChI 1/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/p+1/fC21H24F2N5O2/h26-28H/q+1

InChI_3D 1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/p+1/t15-/m1/s1

AuxInfo 1/1/N:17,18,1,6,7,2,3,4,5,8,19,20,9,10,21,12,13,14,15,16,11,29,30,22,23,24,25,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(17,18)(22,23)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s2d3;;s4d5;s6d11;d7s11;d8;s8;;;;;s19s20;d9s15;s9d16;s10s15;s11s16;s17s18s19;s21;s12s20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s27;s26;/rC:3.4655,-3.0079,0;-1.7393,2.9976,0;-.0043,3.0026,0;-1.7422,4.0028,0;-.0072,4.0078,0;2.5965,-3.5029,0;3.4684,-2.0027,0;;1.7348,1.0051,0;-.8704,2.5026,0;1.7334,-1.9976,0;-.8762,4.513,0;1.7305,-3.0028,0;2.6024,-1.4925,0;0,1.0051,0;.8674,-.4976,0;-4.8464,6.6355,0;-5.2164,8.0005,0;-3.4815,7.0055,0;-1.7465,6.0105,0;-2.614,6.508,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3489,7.503,0;-2.1165,7.3754,0;-.8791,5.513,0;.8637,-3.5015,0;2.6054,-.4925,0;3.8974,-3.2598,0;-2.1712,2.7457,0;.4291,2.7532,0;-2.1767,4.2502,0;.4258,4.2578,0;2.595,-4.0029,0;3.9029,-1.7553,0;-.4327,-.2506,0;2.1685,1.2538,0;-4.4127,6.3867,0;-5.2802,6.8842,0;-5.0952,6.2018,0;-5.4651,7.5667,0;-4.9676,8.4342,0;-5.6501,8.2492,0;-3.2327,7.4392,0;-3.7302,6.5717,0;-1.4978,6.4442,0;-1.9953,5.5767,0;-2.8627,6.0742,0;-1.2998,1.2513,0;.4344,-1.7476,0;-2.3677,7.8077,0;-4.1002,7.9367,0;

Duplicates CHEMBL101558_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101558_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101558_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101558_s0_p7.sdf

Formula	C₂₁H₂₄F₂N₅O₂
MW	416.45
InChIKey	ZVSBKYYVBCKDBO-MDSIYWPANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	2.2722
PSA	83.74
MR	112.071
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.12612
PM7_Total_Energy_ev	-5347.93293
PM7_Electronic_Energy_ev	-39982.25263
PM7_Dipole_Debye	34.29401
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.254
PM7_LUMO_Energy_ev	-4.344
PM7_COSMO_Area_square_ang	442.17
PM7_COSMO_Volue_cubic_ang	484.25
PM7_Electron_Affinity_ev	4.344
PM7_Ionization_Energy_ev	10.254
PM7_Energy_Gap_ev	5.91
PM7_Global_Hardness_ev	2.955
PM7_Global_Softness_ev	0.338409475465313
PM7_Chemical_Potential_ev	-7.299
PM7_Electronigativity_ev	7.299
PM7_Back_Donation_Energy_ev	-0.73875
PM7_Electrophilicity_ev	9.014450253807107
OPENEYE_Name	[(2~{R})-3-[4-[[6-(2,6-difluoroanilino)pyrimidin-4-yl]amino]phenoxy]-2-hydroxy-propyl]-dimethyl-ammonium
SMILES	c1cc(c(c(c1)F)Nc2cc(ncn2)Nc3ccc(cc3)OCC(C[NH+](C)C)O)F
Canonical_SMILES	O[C@H](C[NH+](C)C)COc1ccc(cc1)Nc1ncnc(c1)Nc1c(F)cccc1F
InChI	1/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/p+1/fC21H24F2N5O2/h26-28H/q+1
InChI_3D	1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/p+1/t15-/m1/s1
AuxInfo	1/1/N:17,18,1,6,7,2,3,4,5,8,19,20,9,10,21,12,13,14,15,16,11,29,30,22,23,24,25,26,27,28/E:(1,2)(4,5)(6,7)(8,9)(17,18)(22,23)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNN+OOFFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;;s2d3;;s4d5;s6d11;d7s11;d8;s8;;;;;s19s20;d9s15;s9d16;s10s15;s11s16;s17s18s19;s21;s12s20;s13;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s24;s25;s27;s26;/rC:3.4655,-3.0079,0;-1.7393,2.9976,0;-.0043,3.0026,0;-1.7422,4.0028,0;-.0072,4.0078,0;2.5965,-3.5029,0;3.4684,-2.0027,0;;1.7348,1.0051,0;-.8704,2.5026,0;1.7334,-1.9976,0;-.8762,4.513,0;1.7305,-3.0028,0;2.6024,-1.4925,0;0,1.0051,0;.8674,-.4976,0;-4.8464,6.6355,0;-5.2164,8.0005,0;-3.4815,7.0055,0;-1.7465,6.0105,0;-2.614,6.508,0;.8674,1.5126,0;1.7348,0,0;-.8675,1.5026,0;.8674,-1.4976,0;-4.3489,7.503,0;-2.1165,7.3754,0;-.8791,5.513,0;.8637,-3.5015,0;2.6054,-.4925,0;3.8974,-3.2598,0;-2.1712,2.7457,0;.4291,2.7532,0;-2.1767,4.2502,0;.4258,4.2578,0;2.595,-4.0029,0;3.9029,-1.7553,0;-.4327,-.2506,0;2.1685,1.2538,0;-4.4127,6.3867,0;-5.2802,6.8842,0;-5.0952,6.2018,0;-5.4651,7.5667,0;-4.9676,8.4342,0;-5.6501,8.2492,0;-3.2327,7.4392,0;-3.7302,6.5717,0;-1.4978,6.4442,0;-1.9953,5.5767,0;-2.8627,6.0742,0;-1.2998,1.2513,0;.4344,-1.7476,0;-2.3677,7.8077,0;-4.1002,7.9367,0;
Duplicates	CHEMBL101558_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101558_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101558_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101558_s0_p7.sdf