CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185287 (2527058)

Formula C₂₂H₂₈FN₇O

MW 425.51

InChIKey RHTSOOOZJCGDLW-XRXRYMQXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 3.8387

PSA 99.09

MR 124.064

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.4315

PM7_Total_Energy_ev -5144.04478

PM7_Electronic_Energy_ev -44910.33392

PM7_Dipole_Debye 2.14698

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 437.25

PM7_COSMO_Volue_cubic_ang 511.51

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.48

PM7_Global_Hardness_ev 3.74

PM7_Global_Softness_ev 0.26737967914438504

PM7_Chemical_Potential_ev -4.688

PM7_Electronigativity_ev 4.688

PM7_Back_Donation_Energy_ev -0.935

PM7_Electrophilicity_ev 2.9381475935828876

OPENEYE_Name (1~{R},3~{S},4~{R})-3-fluoro-1-[4-[[5-isopropyl-8-(methylamino)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methyl-piperidin-4-ol

SMILES c1cnc(nc1Nc2cc3c(cn2)c(ncc3C(C)C)NC)N4CCC(C(C4)(C)F)O

Canonical_SMILES CNc1ncc(c2c1cnc(c2)Nc1ccnc(n1)N1CC[C@H]([C@@](C1)(C)F)O)C(C)C

InChI 1/C22H28FN7O/c1-13(2)15-10-27-20(24-4)16-11-26-19(9-14(15)16)28-18-5-7-25-21(29-18)30-8-6-17(31)22(3,23)12-30/h5,7,9-11,13,17,31H,6,8,12H2,1-4H3,(H,24,27)(H,25,26,28,29)/f/h24,28H

InChI_3D 1S/C22H28FN7O/c1-13(2)15-10-27-20(24-4)16-11-26-19(9-14(15)16)28-18-5-7-25-21(29-18)30-8-6-17(31)22(3,23)12-30/h5,7,9-11,13,17,31H,6,8,12H2,1-4H3,(H,24,27)(H,25,26,28,29)/t17-,22+/m1/s1

AuxInfo 1/1/N:19,20,18,21,1,13,3,14,2,5,4,15,22,6,8,7,16,9,10,11,12,17,31,29,25,23,24,28,26,27,30/E:(1,2)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;d4s6;d5s6;s1;s2;s7;;;s13;;s13;s15s16;s17;;;;s8s19s20;s4d10;s5d11;s3d12;d9s12;s12s14s15;s9s10;s11s21;s16;s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s28;s29;s30;/rC:-2.6014,1.4968,0;;-3.4726,1.998,0;0,2.0178,0;2.6098,.492,0;.8664,.4993,0;.8707,1.5082,0;1.7332,-.006,0;-2.6027,.4968,0;-.8707,.4993,0;1.7418,2.0118,0;-4.3378,.4944,0;-6.9456,-.0222,0;-6.0773,.4842,0;-5.2032,-1.0145,0;-6.9383,-1.0222,0;-6.0715,-1.5209,0;-4.9421,-2.8577,0;.7276,-1.0004,0;2.7276,-1.0116,0;2.6122,3.5093,0;1.7276,-1.006,0;-.8707,1.5082,0;2.6141,1.5007,0;-4.3451,1.4993,0;-3.4666,-.0069,0;-5.2017,-.0094,0;-1.736,-.002,0;1.7447,3.0118,0;-8.6633,-.7275,0;-6.7125,-2.2885,0;-2.1685,1.7468,0;.0005,-.5,0;-3.4719,2.498,0;0,2.5178,0;3.0414,.2396,0;-7.4374,-.1121,0;-7.1191,.4468,0;-6.4011,.8652,0;-5.759,.8699,0;-4.7108,-.9275,0;-5.0311,-1.484,0;-7.1077,-1.4926,0;-4.5602,-2.535,0;-5.3241,-3.1804,0;-4.6194,-3.2396,0;.7249,-1.5004,0;.7304,-.5004,0;.2276,-.9976,0;2.7248,-1.5116,0;2.7304,-.5116,0;3.2276,-1.0143,0;2.8609,3.0755,0;2.3635,3.943,0;3.0459,3.758,0;1.7248,-1.506,0;-1.7353,-.502,0;1.3124,3.2631,0;-8.9827,-1.1122,0;

Duplicates CHEMBL5185287

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185287.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185287.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185287.sdf

Formula	C₂₂H₂₈FN₇O
MW	425.51
InChIKey	RHTSOOOZJCGDLW-XRXRYMQXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	3.8387
PSA	99.09
MR	124.064
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.4315
PM7_Total_Energy_ev	-5144.04478
PM7_Electronic_Energy_ev	-44910.33392
PM7_Dipole_Debye	2.14698
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	437.25
PM7_COSMO_Volue_cubic_ang	511.51
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.48
PM7_Global_Hardness_ev	3.74
PM7_Global_Softness_ev	0.26737967914438504
PM7_Chemical_Potential_ev	-4.688
PM7_Electronigativity_ev	4.688
PM7_Back_Donation_Energy_ev	-0.935
PM7_Electrophilicity_ev	2.9381475935828876
OPENEYE_Name	(1~{R},3~{S},4~{R})-3-fluoro-1-[4-[[5-isopropyl-8-(methylamino)-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methyl-piperidin-4-ol
SMILES	c1cnc(nc1Nc2cc3c(cn2)c(ncc3C(C)C)NC)N4CCC(C(C4)(C)F)O
Canonical_SMILES	CNc1ncc(c2c1cnc(c2)Nc1ccnc(n1)N1CC[C@H]([C@@](C1)(C)F)O)C(C)C
InChI	1/C22H28FN7O/c1-13(2)15-10-27-20(24-4)16-11-26-19(9-14(15)16)28-18-5-7-25-21(29-18)30-8-6-17(31)22(3,23)12-30/h5,7,9-11,13,17,31H,6,8,12H2,1-4H3,(H,24,27)(H,25,26,28,29)/f/h24,28H
InChI_3D	1S/C22H28FN7O/c1-13(2)15-10-27-20(24-4)16-11-26-19(9-14(15)16)28-18-5-7-25-21(29-18)30-8-6-17(31)22(3,23)12-30/h5,7,9-11,13,17,31H,6,8,12H2,1-4H3,(H,24,27)(H,25,26,28,29)/t17-,22+/m1/s1
AuxInfo	1/1/N:19,20,18,21,1,13,3,14,2,5,4,15,22,6,8,7,16,9,10,11,12,17,31,29,25,23,24,28,26,27,30/E:(1,2)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;d2;d4s6;d5s6;s1;s2;s7;;;s13;;s13;s15s16;s17;;;;s8s19s20;s4d10;s5d11;s3d12;d9s12;s12s14s15;s9s10;s11s21;s16;s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s28;s29;s30;/rC:-2.6014,1.4968,0;;-3.4726,1.998,0;0,2.0178,0;2.6098,.492,0;.8664,.4993,0;.8707,1.5082,0;1.7332,-.006,0;-2.6027,.4968,0;-.8707,.4993,0;1.7418,2.0118,0;-4.3378,.4944,0;-6.9456,-.0222,0;-6.0773,.4842,0;-5.2032,-1.0145,0;-6.9383,-1.0222,0;-6.0715,-1.5209,0;-4.9421,-2.8577,0;.7276,-1.0004,0;2.7276,-1.0116,0;2.6122,3.5093,0;1.7276,-1.006,0;-.8707,1.5082,0;2.6141,1.5007,0;-4.3451,1.4993,0;-3.4666,-.0069,0;-5.2017,-.0094,0;-1.736,-.002,0;1.7447,3.0118,0;-8.6633,-.7275,0;-6.7125,-2.2885,0;-2.1685,1.7468,0;.0005,-.5,0;-3.4719,2.498,0;0,2.5178,0;3.0414,.2396,0;-7.4374,-.1121,0;-7.1191,.4468,0;-6.4011,.8652,0;-5.759,.8699,0;-4.7108,-.9275,0;-5.0311,-1.484,0;-7.1077,-1.4926,0;-4.5602,-2.535,0;-5.3241,-3.1804,0;-4.6194,-3.2396,0;.7249,-1.5004,0;.7304,-.5004,0;.2276,-.9976,0;2.7248,-1.5116,0;2.7304,-.5116,0;3.2276,-1.0143,0;2.8609,3.0755,0;2.3635,3.943,0;3.0459,3.758,0;1.7248,-1.506,0;-1.7353,-.502,0;1.3124,3.2631,0;-8.9827,-1.1122,0;
Duplicates	CHEMBL5185287
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185287.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185287.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185287.sdf