CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197206_p7 (2540067)

Formula C₁₉H₂₃FN₅

MW 340.42

InChIKey MDVFDZFEODJEAU-QFDARXIQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.4348

PSA 84.37

MR 99.4405

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 160.50849

PM7_Total_Energy_ev -4034.44255

PM7_Electronic_Energy_ev -32206.97423

PM7_Dipole_Debye 23.43185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.69

PM7_LUMO_Energy_ev -3.708

PM7_COSMO_Area_square_ang 355.55

PM7_COSMO_Volue_cubic_ang 406.47

PM7_Electron_Affinity_ev 3.708

PM7_Ionization_Energy_ev 10.69

PM7_Energy_Gap_ev 6.982

PM7_Global_Hardness_ev 3.491

PM7_Global_Softness_ev 0.2864508736751647

PM7_Chemical_Potential_ev -7.199

PM7_Electronigativity_ev 7.199

PM7_Back_Donation_Energy_ev -0.87275

PM7_Electrophilicity_ev 7.422744342595245

OPENEYE_Name [4-[4-amino-5-(3-fluoro-4-methyl-phenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]ammonium

SMILES c1cc(c(cc1c2cn(c3c2c(ncn3)N)C4CCC(CC4)[NH3+])F)C

Canonical_SMILES Cc1ccc(cc1F)c1cn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)[NH3+]

InChI 1/C19H22FN5/c1-11-2-3-12(8-16(11)20)15-9-25(14-6-4-13(21)5-7-14)19-17(15)18(22)23-10-24-19/h2-3,8-10,13-14H,4-7,21H2,1H3,(H2,22,23,24)/p+1/fC19H23FN5/h21H,22H2/q+1

InChI_3D 1S/C19H22FN5/c1-11-2-3-12(8-16(11)20)15-9-25(14-6-4-13(21)5-7-14)19-17(15)18(22)23-10-24-19/h2-3,8-10,13-14H,4-7,21H2,1H3,(H2,22,23,24)/p+1/t13-,14+

AuxInfo 1/1/N:19,2,1,15,16,13,14,3,4,5,9,7,18,17,8,10,6,12,11,25,24,23,21,20,22/E:(4,5)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNN+FHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6s7;s2;s3d9;d6;s6;;;s13;s14;s13s14;s15s16;s9;d5s11;s5d12;s4s11s17;s12;s18;s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s23;s23;s24;s24;s24;/rC:-.359,1.6952,0;-.0541,2.6476,0;1.292,1.1614,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.309,.951,0;;.9289,2.858,0;1.6069,2.116,0;-.9578,-1.3181,0;-1.8258,.1969,0;1.1594,-4.0795,0;-.4499,-3.431,0;.7837,-5.0118,0;-.8256,-4.3633,0;.5407,-3.2938,0;-.2107,-5.1585,0;1.2337,3.8104,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;.3349,-6.8213,0;2.5847,2.3253,0;-.8479,1.5906,0;-.3897,3.0182,0;1.626,.7893,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.4929,-3.7069,0;1.5839,-4.3436,0;-.9389,-3.327,0;-.4319,-2.9313,0;1.2731,-5.1143,0;.7687,-5.5116,0;-1.1613,-4.7339,0;-1.2493,-4.0979,0;.9817,-3.0582,0;-.6524,-5.3928,0;.7575,3.9628,0;1.7099,3.658,0;1.3861,4.2866,0;-2.2588,2.1969,0;-1.3928,2.1969,0;-.1402,-6.9771,0;.81,-6.6654,0;.4908,-7.2963,0;

Duplicates CHEMBL5197206_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197206_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197206_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197206_p7.sdf

Formula	C₁₉H₂₃FN₅
MW	340.42
InChIKey	MDVFDZFEODJEAU-QFDARXIQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.4348
PSA	84.37
MR	99.4405
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	160.50849
PM7_Total_Energy_ev	-4034.44255
PM7_Electronic_Energy_ev	-32206.97423
PM7_Dipole_Debye	23.43185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.69
PM7_LUMO_Energy_ev	-3.708
PM7_COSMO_Area_square_ang	355.55
PM7_COSMO_Volue_cubic_ang	406.47
PM7_Electron_Affinity_ev	3.708
PM7_Ionization_Energy_ev	10.69
PM7_Energy_Gap_ev	6.982
PM7_Global_Hardness_ev	3.491
PM7_Global_Softness_ev	0.2864508736751647
PM7_Chemical_Potential_ev	-7.199
PM7_Electronigativity_ev	7.199
PM7_Back_Donation_Energy_ev	-0.87275
PM7_Electrophilicity_ev	7.422744342595245
OPENEYE_Name	[4-[4-amino-5-(3-fluoro-4-methyl-phenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]ammonium
SMILES	c1cc(c(cc1c2cn(c3c2c(ncn3)N)C4CCC(CC4)[NH3+])F)C
Canonical_SMILES	Cc1ccc(cc1F)c1cn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)[NH3+]
InChI	1/C19H22FN5/c1-11-2-3-12(8-16(11)20)15-9-25(14-6-4-13(21)5-7-14)19-17(15)18(22)23-10-24-19/h2-3,8-10,13-14H,4-7,21H2,1H3,(H2,22,23,24)/p+1/fC19H23FN5/h21H,22H2/q+1
InChI_3D	1S/C19H22FN5/c1-11-2-3-12(8-16(11)20)15-9-25(14-6-4-13(21)5-7-14)19-17(15)18(22)23-10-24-19/h2-3,8-10,13-14H,4-7,21H2,1H3,(H2,22,23,24)/p+1/t13-,14+
AuxInfo	1/1/N:19,2,1,15,16,13,14,3,4,5,9,7,18,17,8,10,6,12,11,25,24,23,21,20,22/E:(4,5)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNN+FHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6s7;s2;s3d9;d6;s6;;;s13;s14;s13s14;s15s16;s9;d5s11;s5d12;s4s11s17;s12;s18;s10;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s19;s23;s23;s24;s24;s24;/rC:-.359,1.6952,0;-.0541,2.6476,0;1.292,1.1614,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.309,.951,0;;.9289,2.858,0;1.6069,2.116,0;-.9578,-1.3181,0;-1.8258,.1969,0;1.1594,-4.0795,0;-.4499,-3.431,0;.7837,-5.0118,0;-.8256,-4.3633,0;.5407,-3.2938,0;-.2107,-5.1585,0;1.2337,3.8104,0;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.9469,0;.3349,-6.8213,0;2.5847,2.3253,0;-.8479,1.5906,0;-.3897,3.0182,0;1.626,.7893,0;1.092,-.8146,0;-3.1265,-1.5674,0;1.4929,-3.7069,0;1.5839,-4.3436,0;-.9389,-3.327,0;-.4319,-2.9313,0;1.2731,-5.1143,0;.7687,-5.5116,0;-1.1613,-4.7339,0;-1.2493,-4.0979,0;.9817,-3.0582,0;-.6524,-5.3928,0;.7575,3.9628,0;1.7099,3.658,0;1.3861,4.2866,0;-2.2588,2.1969,0;-1.3928,2.1969,0;-.1402,-6.9771,0;.81,-6.6654,0;.4908,-7.2963,0;
Duplicates	CHEMBL5197206_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197206_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197206_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197206_p7.sdf