CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199854 (2542848)

Formula C₂₂H₂₅FN₈O₂

MW 452.49

InChIKey VAEPLANRVIWDOY-LQFNOIFHNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 62

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.1224

PSA 106.15

MR 124.91

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.18594

PM7_Total_Energy_ev -5582.66224

PM7_Electronic_Energy_ev -50825.46972

PM7_Dipole_Debye 4.90364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.21

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 429.29

PM7_COSMO_Volue_cubic_ang 518.99

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 8.21

PM7_Energy_Gap_ev 7.268

PM7_Global_Hardness_ev 3.634

PM7_Global_Softness_ev 0.275178866263071

PM7_Chemical_Potential_ev -4.576

PM7_Electronigativity_ev 4.576

PM7_Back_Donation_Energy_ev -0.9085

PM7_Electrophilicity_ev 2.8810919097413317

OPENEYE_Name 2-[[6-fluoro-1-[4-[(3~{R},4~{S})-3-methylmorpholin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]benzimidazol-2-yl]amino]ethanol

SMILES c1cc(cc2c1nc(n2c3nc(cc(n3)N4CCOCC4C)c5ccnn5C)NCCO)F

Canonical_SMILES OCCNc1nc2c(n1c1nc(cc(n1)c1ccnn1C)N1CCOC[C@H]1C)cc(cc2)F

InChI 1/C22H25FN8O2/c1-14-13-33-10-8-30(14)20-12-17(18-5-6-25-29(18)2)27-22(28-20)31-19-11-15(23)3-4-16(19)26-21(31)24-7-9-32/h3-6,11-12,14,32H,7-10,13H2,1-2H3,(H,24,26)/f/h24H

InChI_3D 1S/C22H25FN8O2/c1-14-13-33-10-8-30(14)20-12-17(18-5-6-25-29(18)2)27-22(28-20)31-19-11-15(23)3-4-16(19)26-21(31)24-7-9-32/h3-6,11-12,14,32H,7-10,13H2,1-2H3,(H,24,26)/t14-/m1/s1

AuxInfo 1/1/N:19,20,2,1,3,6,21,15,22,16,4,5,17,18,9,7,10,11,8,12,14,13,33,30,23,24,25,26,28,29,27,32,31/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1;s4d7;s2d4;d5;d3s10;s5;;;;s15;;s17;s18;;;s21;d6;s7d14;s10d13;d12s13;s8s13s14;s11s20s23;s12s15s18;s14s21;s16s17;s22;s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s30;s32;/rC:.868,-.4979,0;;2.1974,5.6909,0;.868,1.5137,0;3.6309,4.1719,0;1.3337,6.1947,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;2.6471,3.9658,0;1.9823,4.7128,0;4.2958,3.4249,0;3.0028,2.2678,0;3.2858,.5022,0;5.9393,2.8829,0;6.9232,3.0891,0;6.5674,4.7872,0;5.5836,4.5811,0;5.5259,6.3301,0;.4809,3.7495,0;4.7859,-.3637,0;5.2859,-1.2297,0;.5833,5.5331,0;2.6938,-.3126,0;2.3283,3.0128,0;3.9866,2.4739,0;2.6938,1.3168,0;.9858,4.6127,0;5.2745,3.63,0;4.2858,.5023,0;7.2422,4.0422,0;5.786,-2.0957,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;2.6554,5.8917,0;.868,2.0137,0;3.7874,4.6467,0;1.2851,6.6923,0;5.514,2.62,0;6.1248,2.4186,0;6.9382,2.5893,0;7.4178,3.0161,0;6.9912,5.0526,0;6.3805,5.251,0;5.0885,4.6512,0;5.0262,6.3137,0;6.0256,6.3466,0;5.5094,6.8299,0;.0493,4.0019,0;.9125,3.4971,0;.2285,3.3179,0;5.2188,-.1137,0;4.3529,-.6138,0;4.8529,-1.4798,0;5.7189,-.9797,0;4.5358,.9353,0;5.536,-2.5288,0;

Duplicates CHEMBL5199854

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199854.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199854.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199854.sdf

Formula	C₂₂H₂₅FN₈O₂
MW	452.49
InChIKey	VAEPLANRVIWDOY-LQFNOIFHNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	62
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.1224
PSA	106.15
MR	124.91
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.18594
PM7_Total_Energy_ev	-5582.66224
PM7_Electronic_Energy_ev	-50825.46972
PM7_Dipole_Debye	4.90364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.21
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	429.29
PM7_COSMO_Volue_cubic_ang	518.99
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	8.21
PM7_Energy_Gap_ev	7.268
PM7_Global_Hardness_ev	3.634
PM7_Global_Softness_ev	0.275178866263071
PM7_Chemical_Potential_ev	-4.576
PM7_Electronigativity_ev	4.576
PM7_Back_Donation_Energy_ev	-0.9085
PM7_Electrophilicity_ev	2.8810919097413317
OPENEYE_Name	2-[[6-fluoro-1-[4-[(3~{R},4~{S})-3-methylmorpholin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]benzimidazol-2-yl]amino]ethanol
SMILES	c1cc(cc2c1nc(n2c3nc(cc(n3)N4CCOCC4C)c5ccnn5C)NCCO)F
Canonical_SMILES	OCCNc1nc2c(n1c1nc(cc(n1)c1ccnn1C)N1CCOC[C@H]1C)cc(cc2)F
InChI	1/C22H25FN8O2/c1-14-13-33-10-8-30(14)20-12-17(18-5-6-25-29(18)2)27-22(28-20)31-19-11-15(23)3-4-16(19)26-21(31)24-7-9-32/h3-6,11-12,14,32H,7-10,13H2,1-2H3,(H,24,26)/f/h24H
InChI_3D	1S/C22H25FN8O2/c1-14-13-33-10-8-30(14)20-12-17(18-5-6-25-29(18)2)27-22(28-20)31-19-11-15(23)3-4-16(19)26-21(31)24-7-9-32/h3-6,11-12,14,32H,7-10,13H2,1-2H3,(H,24,26)/t14-/m1/s1
AuxInfo	1/1/N:19,20,2,1,3,6,21,15,22,16,4,5,17,18,9,7,10,11,8,12,14,13,33,30,23,24,25,26,28,29,27,32,31/F:m/rA:58cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1;s4d7;s2d4;d5;d3s10;s5;;;;s15;;s17;s18;;;s21;d6;s7d14;s10d13;d12s13;s8s13s14;s11s20s23;s12s15s18;s14s21;s16s17;s22;s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s30;s32;/rC:.868,-.4979,0;;2.1974,5.6909,0;.868,1.5137,0;3.6309,4.1719,0;1.3337,6.1947,0;1.736,-.0013,0;1.736,1.0058,0;0,1.0058,0;2.6471,3.9658,0;1.9823,4.7128,0;4.2958,3.4249,0;3.0028,2.2678,0;3.2858,.5022,0;5.9393,2.8829,0;6.9232,3.0891,0;6.5674,4.7872,0;5.5836,4.5811,0;5.5259,6.3301,0;.4809,3.7495,0;4.7859,-.3637,0;5.2859,-1.2297,0;.5833,5.5331,0;2.6938,-.3126,0;2.3283,3.0128,0;3.9866,2.4739,0;2.6938,1.3168,0;.9858,4.6127,0;5.2745,3.63,0;4.2858,.5023,0;7.2422,4.0422,0;5.786,-2.0957,0;-.8675,1.5033,0;.8677,-.9979,0;-.4327,-.2506,0;2.6554,5.8917,0;.868,2.0137,0;3.7874,4.6467,0;1.2851,6.6923,0;5.514,2.62,0;6.1248,2.4186,0;6.9382,2.5893,0;7.4178,3.0161,0;6.9912,5.0526,0;6.3805,5.251,0;5.0885,4.6512,0;5.0262,6.3137,0;6.0256,6.3466,0;5.5094,6.8299,0;.0493,4.0019,0;.9125,3.4971,0;.2285,3.3179,0;5.2188,-.1137,0;4.3529,-.6138,0;4.8529,-1.4798,0;5.7189,-.9797,0;4.5358,.9353,0;5.536,-2.5288,0;
Duplicates	CHEMBL5199854
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199854.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199854.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199854.sdf