CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195615_p7 (2538352)

Formula C₁₈H₂₁FN₅

MW 326.4

InChIKey NTLOUJULONJFMR-MPMNRXDKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 48

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 2.7

logP 3.1264

PSA 84.37

MR 94.4745

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.31183

PM7_Total_Energy_ev -3884.28338

PM7_Electronic_Energy_ev -30041.87324

PM7_Dipole_Debye 24.4561

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.762

PM7_LUMO_Energy_ev -3.748

PM7_COSMO_Area_square_ang 338.43

PM7_COSMO_Volue_cubic_ang 388.01

PM7_Electron_Affinity_ev 3.748

PM7_Ionization_Energy_ev 10.762

PM7_Energy_Gap_ev 7.014

PM7_Global_Hardness_ev 3.507

PM7_Global_Softness_ev 0.285143997718848

PM7_Chemical_Potential_ev -7.255

PM7_Electronigativity_ev 7.255

PM7_Back_Donation_Energy_ev -0.87675

PM7_Electrophilicity_ev 7.5042807242657545

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

SMILES c1cc(ccc1c2cn(c3c2c(ncn3)N)C4CCC(CC4)[NH3+])F

Canonical_SMILES Fc1ccc(cc1)c1cn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)[NH3+]

InChI 1/C18H20FN5/c19-12-3-1-11(2-4-12)15-9-24(14-7-5-13(20)6-8-14)18-16(15)17(21)22-10-23-18/h1-4,9-10,13-14H,5-8,20H2,(H2,21,22,23)/p+1/fC18H21FN5/h20H,21H2/q+1

InChI_3D 1S/C18H20FN5/c19-12-3-1-11(2-4-12)15-9-24(14-7-5-13(20)6-8-14)18-16(15)17(21)22-10-23-18/h1-4,9-10,13-14H,5-8,20H2,(H2,21,22,23)/p+1/t13-,14+

AuxInfo 1/1/N:1,2,3,4,15,16,13,14,5,6,8,10,18,17,9,7,12,11,24,23,22,20,19,21/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNN+FHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;s3d4;d7;s7;;;s13;s14;s13s14;s15s16;d6s11;s6d12;s5s11s17;s12;s18;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;s22;s23;s23;s23;/rC:-.1304,2.4056,0;1.5196,1.8694,0;.1802,3.3616,0;1.8303,2.8254,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.1622,3.5763,0;-.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;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;.3349,-6.8213,0;1.4712,4.5274,0;-.6194,2.3009,0;1.8536,1.4973,0;-.1554,3.7322,0;2.3197,2.9279,0;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;-2.2588,1.4469,0;-1.3928,1.4469,0;-.1402,-6.9771,0;.81,-6.6654,0;.4908,-7.2963,0;

Duplicates CHEMBL5195615_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195615_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195615_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195615_p7.sdf

Formula	C₁₈H₂₁FN₅
MW	326.4
InChIKey	NTLOUJULONJFMR-MPMNRXDKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	48
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	2.7
logP	3.1264
PSA	84.37
MR	94.4745
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.31183
PM7_Total_Energy_ev	-3884.28338
PM7_Electronic_Energy_ev	-30041.87324
PM7_Dipole_Debye	24.4561
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.762
PM7_LUMO_Energy_ev	-3.748
PM7_COSMO_Area_square_ang	338.43
PM7_COSMO_Volue_cubic_ang	388.01
PM7_Electron_Affinity_ev	3.748
PM7_Ionization_Energy_ev	10.762
PM7_Energy_Gap_ev	7.014
PM7_Global_Hardness_ev	3.507
PM7_Global_Softness_ev	0.285143997718848
PM7_Chemical_Potential_ev	-7.255
PM7_Electronigativity_ev	7.255
PM7_Back_Donation_Energy_ev	-0.87675
PM7_Electrophilicity_ev	7.5042807242657545
OPENEYE_Name	[4-[4-amino-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]ammonium
SMILES	c1cc(ccc1c2cn(c3c2c(ncn3)N)C4CCC(CC4)[NH3+])F
Canonical_SMILES	Fc1ccc(cc1)c1cn(c2c1c(N)ncn2)[C@@H]1CC[C@@H](CC1)[NH3+]
InChI	1/C18H20FN5/c19-12-3-1-11(2-4-12)15-9-24(14-7-5-13(20)6-8-14)18-16(15)17(21)22-10-23-18/h1-4,9-10,13-14H,5-8,20H2,(H2,21,22,23)/p+1/fC18H21FN5/h20H,21H2/q+1
InChI_3D	1S/C18H20FN5/c19-12-3-1-11(2-4-12)15-9-24(14-7-5-13(20)6-8-14)18-16(15)17(21)22-10-23-18/h1-4,9-10,13-14H,5-8,20H2,(H2,21,22,23)/p+1/t13-,14+
AuxInfo	1/1/N:1,2,3,4,15,16,13,14,5,6,8,10,18,17,9,7,12,11,24,23,22,20,19,21/E:(1,2)(3,4)(5,6)(7,8)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCNNNNN+FHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s7s8;s3d4;d7;s7;;;s13;s14;s13s14;s15s16;d6s11;s6d12;s5s11s17;s12;s18;s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s22;s22;s23;s23;s23;/rC:-.1304,2.4056,0;1.5196,1.8694,0;.1802,3.3616,0;1.8303,2.8254,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.1622,3.5763,0;-.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;-1.8258,-1.8147,0;-2.6938,-.311,0;0,-1.6294,0;-1.8258,1.1969,0;.3349,-6.8213,0;1.4712,4.5274,0;-.6194,2.3009,0;1.8536,1.4973,0;-.1554,3.7322,0;2.3197,2.9279,0;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;-2.2588,1.4469,0;-1.3928,1.4469,0;-.1402,-6.9771,0;.81,-6.6654,0;.4908,-7.2963,0;
Duplicates	CHEMBL5195615_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195615_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195615_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195615_p7.sdf