CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191365 (2533681)

Formula C₂₁H₂₃FN₈O

MW 422.47

InChIKey DCEBVYRHDUVKRR-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 2.7599

PSA 85.92

MR 118.941

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 67.87667

PM7_Total_Energy_ev -5137.59247

PM7_Electronic_Energy_ev -45181.01576

PM7_Dipole_Debye 5.05416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.239

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 412.91

PM7_COSMO_Volue_cubic_ang 485.35

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 8.239

PM7_Energy_Gap_ev 7.221

PM7_Global_Hardness_ev 3.6105

PM7_Global_Softness_ev 0.27696994876055947

PM7_Chemical_Potential_ev -4.6285

PM7_Electronigativity_ev 4.6285

PM7_Back_Donation_Energy_ev -0.902625

PM7_Electrophilicity_ev 2.966765302589669

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

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

Canonical_SMILES CNc1nc2c(n1c1nc(cc(n1)c1ccnn1C)N1CCOC[C@H]1C)cc(cc2)F

InChI 1/C21H23FN8O/c1-13-12-31-9-8-29(13)19-11-16(17-6-7-24-28(17)3)26-21(27-19)30-18-10-14(22)4-5-15(18)25-20(30)23-2/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,25)/f/h23H

InChI_3D 1S/C21H23FN8O/c1-13-12-31-9-8-29(13)19-11-16(17-6-7-24-28(17)3)26-21(27-19)30-18-10-14(22)4-5-15(18)25-20(30)23-2/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,25)/t13-/m1/s1

AuxInfo 1/1/N:19,21,20,2,1,3,6,15,16,4,5,17,18,9,7,10,11,8,12,14,13,31,29,22,23,24,25,27,28,26,30/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1;s4d7;s2d4;d5;d3s10;s5;;;;s15;;s17;s18;;;d6;s7d14;s10d13;d12s13;s8s13s14;s11s20s22;s12s15s18;s14s21;s16s17;s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s29;/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;.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;-.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;4.3529,-.6138,0;5.2188,-.1137,0;5.0359,-.7967,0;4.5358,.9353,0;

Duplicates CHEMBL5191365

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191365.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191365.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191365.sdf

Formula	C₂₁H₂₃FN₈O
MW	422.47
InChIKey	DCEBVYRHDUVKRR-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	2.7599
PSA	85.92
MR	118.941
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	67.87667
PM7_Total_Energy_ev	-5137.59247
PM7_Electronic_Energy_ev	-45181.01576
PM7_Dipole_Debye	5.05416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.239
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	412.91
PM7_COSMO_Volue_cubic_ang	485.35
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	8.239
PM7_Energy_Gap_ev	7.221
PM7_Global_Hardness_ev	3.6105
PM7_Global_Softness_ev	0.27696994876055947
PM7_Chemical_Potential_ev	-4.6285
PM7_Electronigativity_ev	4.6285
PM7_Back_Donation_Energy_ev	-0.902625
PM7_Electrophilicity_ev	2.966765302589669
OPENEYE_Name	6-fluoro-~{N}-methyl-1-[4-[(3~{R},4~{S})-3-methylmorpholin-4-yl]-6-(2-methylpyrazol-3-yl)pyrimidin-2-yl]benzimidazol-2-amine
SMILES	c1cc(cc2c1nc(n2c3nc(cc(n3)N4CCOCC4C)c5ccnn5C)NC)F
Canonical_SMILES	CNc1nc2c(n1c1nc(cc(n1)c1ccnn1C)N1CCOC[C@H]1C)cc(cc2)F
InChI	1/C21H23FN8O/c1-13-12-31-9-8-29(13)19-11-16(17-6-7-24-28(17)3)26-21(27-19)30-18-10-14(22)4-5-15(18)25-20(30)23-2/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,25)/f/h23H
InChI_3D	1S/C21H23FN8O/c1-13-12-31-9-8-29(13)19-11-16(17-6-7-24-28(17)3)26-21(27-19)30-18-10-14(22)4-5-15(18)25-20(30)23-2/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,25)/t13-/m1/s1
AuxInfo	1/1/N:19,21,20,2,1,3,6,15,16,4,5,17,18,9,7,10,11,8,12,14,13,31,29,22,23,24,25,27,28,26,30/F:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s3;s1;s4d7;s2d4;d5;d3s10;s5;;;;s15;;s17;s18;;;d6;s7d14;s10d13;d12s13;s8s13s14;s11s20s22;s12s15s18;s14s21;s16s17;s9;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s29;/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;.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;-.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;4.3529,-.6138,0;5.2188,-.1137,0;5.0359,-.7967,0;4.5358,.9353,0;
Duplicates	CHEMBL5191365
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191365.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191365.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191365.sdf