CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187454_p7 (2529374)

Formula C₁₉H₂₂N₅O₂

MW 352.42

InChIKey GPFXUGQUULNZPF-MLYLPUPINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.716

PSA 102.83

MR 100.579

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.72189

PM7_Total_Energy_ev -4144.68977

PM7_Electronic_Energy_ev -33879.36236

PM7_Dipole_Debye 24.26826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.525

PM7_LUMO_Energy_ev -3.7

PM7_COSMO_Area_square_ang 356.32

PM7_COSMO_Volue_cubic_ang 409.01

PM7_Electron_Affinity_ev 3.7

PM7_Ionization_Energy_ev 10.525

PM7_Energy_Gap_ev 6.825

PM7_Global_Hardness_ev 3.4125

PM7_Global_Softness_ev 0.29304029304029305

PM7_Chemical_Potential_ev -7.1125

PM7_Electronigativity_ev 7.1125

PM7_Back_Donation_Energy_ev -0.853125

PM7_Electrophilicity_ev 7.412110805860806

OPENEYE_Name [4-[4-amino-5-(1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]ammonium

SMILES c1cc2c(cc1c3cn(c4c3c(ncn4)N)C5CCC(CC5)[NH3+])OCO2

Canonical_SMILES Nc1ncnc2c1c(cn2[C@@H]1CC[C@@H](CC1)[NH3+])c1ccc2c(c1)OCO2

InChI 1/C19H21N5O2/c20-12-2-4-13(5-3-12)24-8-14(17-18(21)22-9-23-19(17)24)11-1-6-15-16(7-11)26-10-25-15/h1,6-9,12-13H,2-5,10,20H2,(H2,21,22,23)/p+1/fC19H22N5O2/h20H,21H2/q+1

InChI_3D 1S/C19H21N5O2/c20-12-2-4-13(5-3-12)24-8-14(17-18(21)22-9-23-19(17)24)11-1-6-15-16(7-11)26-10-25-15/h1,6-9,12-13H,2-5,10,20H2,(H2,21,22,23)/p+1/t12-,13+

AuxInfo 1/1/N:1,15,16,13,14,2,3,4,5,17,7,19,18,8,9,10,6,12,11,24,23,21,20,22,25,26/E:(2,3)(4,5)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6s7;s2;s3d9;d6;s6;;;s13;s14;;s13s14;s15s16;d5s11;s5d12;s4s11s18;s12;s19;s9s17;s10s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s23;s23;s24;s24;s24;/rC:-.1311,2.4128,0;.1755,3.3706,0;1.5193,1.8737,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.1607,3.5725,0;1.8335,2.8231,0;-.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;2.6503,4.2331,0;.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;1.6656,4.4438,0;2.7541,3.2313,0;-.62,2.3081,0;-.1586,3.7426,0;1.8532,1.5015,0;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;2.7033,4.7303,0;3.1503,4.2324,0;.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 CHEMBL5187454_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187454_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187454_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187454_p7.sdf

Formula	C₁₉H₂₂N₅O₂
MW	352.42
InChIKey	GPFXUGQUULNZPF-MLYLPUPINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.716
PSA	102.83
MR	100.579
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.72189
PM7_Total_Energy_ev	-4144.68977
PM7_Electronic_Energy_ev	-33879.36236
PM7_Dipole_Debye	24.26826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.525
PM7_LUMO_Energy_ev	-3.7
PM7_COSMO_Area_square_ang	356.32
PM7_COSMO_Volue_cubic_ang	409.01
PM7_Electron_Affinity_ev	3.7
PM7_Ionization_Energy_ev	10.525
PM7_Energy_Gap_ev	6.825
PM7_Global_Hardness_ev	3.4125
PM7_Global_Softness_ev	0.29304029304029305
PM7_Chemical_Potential_ev	-7.1125
PM7_Electronigativity_ev	7.1125
PM7_Back_Donation_Energy_ev	-0.853125
PM7_Electrophilicity_ev	7.412110805860806
OPENEYE_Name	[4-[4-amino-5-(1,3-benzodioxol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]ammonium
SMILES	c1cc2c(cc1c3cn(c4c3c(ncn4)N)C5CCC(CC5)[NH3+])OCO2
Canonical_SMILES	Nc1ncnc2c1c(cn2[C@@H]1CC[C@@H](CC1)[NH3+])c1ccc2c(c1)OCO2
InChI	1/C19H21N5O2/c20-12-2-4-13(5-3-12)24-8-14(17-18(21)22-9-23-19(17)24)11-1-6-15-16(7-11)26-10-25-15/h1,6-9,12-13H,2-5,10,20H2,(H2,21,22,23)/p+1/fC19H22N5O2/h20H,21H2/q+1
InChI_3D	1S/C19H21N5O2/c20-12-2-4-13(5-3-12)24-8-14(17-18(21)22-9-23-19(17)24)11-1-6-15-16(7-11)26-10-25-15/h1,6-9,12-13H,2-5,10,20H2,(H2,21,22,23)/p+1/t12-,13+
AuxInfo	1/1/N:1,15,16,13,14,2,3,4,5,17,7,19,18,8,9,10,6,12,11,24,23,21,20,22,25,26/E:(2,3)(4,5)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNNNNN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d4s6s7;s2;s3d9;d6;s6;;;s13;s14;;s13s14;s15s16;d5s11;s5d12;s4s11s18;s12;s19;s9s17;s10s17;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s23;s23;s24;s24;s24;/rC:-.1311,2.4128,0;.1755,3.3706,0;1.5193,1.8737,0;.592,-.8146,0;-2.6938,-1.3168,0;-.9578,-.311,0;.5408,1.6643,0;;1.1607,3.5725,0;1.8335,2.8231,0;-.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;2.6503,4.2331,0;.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;1.6656,4.4438,0;2.7541,3.2313,0;-.62,2.3081,0;-.1586,3.7426,0;1.8532,1.5015,0;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;2.7033,4.7303,0;3.1503,4.2324,0;.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	CHEMBL5187454_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187454_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187454_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187454_p7.sdf