CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195615_p0 (2538351)

Formula C₁₈H₂₀FN₅

MW 325.39

InChIKey NTLOUJULONJFMR-QVUQFMIFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 4.5435

PSA 82.75

MR 93.2168

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.28911

PM7_Total_Energy_ev -3877.42599

PM7_Electronic_Energy_ev -29689.83868

PM7_Dipole_Debye 2.30442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 335.96

PM7_COSMO_Volue_cubic_ang 385.92

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -4.4695

PM7_Electronigativity_ev 4.4695

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 2.440614569334148

OPENEYE_Name 7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine

SMILES c1cc(ccc1c2cn(c3c2c(ncn3)N)C4CCC(CC4)N)F

Canonical_SMILES N[C@@H]1CC[C@@H](CC1)n1cc(c2c1ncnc2N)c1ccc(cc1)F

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)/f/h21H2

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)/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:44nCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHHHHHHHH/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;/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;.8243,-6.9238,0;.0014,-7.1938,0;

Duplicates CHEMBL5195615_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195615_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195615_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195615_p0.sdf

Formula	C₁₈H₂₀FN₅
MW	325.39
InChIKey	NTLOUJULONJFMR-QVUQFMIFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	4.5435
PSA	82.75
MR	93.2168
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.28911
PM7_Total_Energy_ev	-3877.42599
PM7_Electronic_Energy_ev	-29689.83868
PM7_Dipole_Debye	2.30442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	335.96
PM7_COSMO_Volue_cubic_ang	385.92
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-4.4695
PM7_Electronigativity_ev	4.4695
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	2.440614569334148
OPENEYE_Name	7-(4-aminocyclohexyl)-5-(4-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILES	c1cc(ccc1c2cn(c3c2c(ncn3)N)C4CCC(CC4)N)F
Canonical_SMILES	N[C@@H]1CC[C@@H](CC1)n1cc(c2c1ncnc2N)c1ccc(cc1)F
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)/f/h21H2
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)/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:44nCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHHHHHHHH/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;/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;.8243,-6.9238,0;.0014,-7.1938,0;
Duplicates	CHEMBL5195615_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195615_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195615_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195615_p0.sdf