CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193835_t0 (2536387)

Formula C₁₇H₂₀N₈O

MW 352.4

InChIKey GTBPKBHPMAWGEF-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 1.83428

PSA 119.4

MR 98.8184

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.43575

PM7_Total_Energy_ev -4139.66606

PM7_Electronic_Energy_ev -34282.27271

PM7_Dipole_Debye 7.09874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.645

PM7_LUMO_Energy_ev -1.368

PM7_COSMO_Area_square_ang 355.14

PM7_COSMO_Volue_cubic_ang 413.06

PM7_Electron_Affinity_ev 1.368

PM7_Ionization_Energy_ev 8.645

PM7_Energy_Gap_ev 7.277

PM7_Global_Hardness_ev 3.6385

PM7_Global_Softness_ev 0.2748385323622372

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -0.909625

PM7_Electrophilicity_ev 3.4444197127937337

OPENEYE_Name 2-methyl-2-[5-[(3~{R},4~{S})-3-methylmorpholin-4-yl]-3-(1~{H}-pyrazol-5-yl)-1~{H}-pyrazolo[4,3-d]pyrimidin-7-yl]propanenitrile

SMILES C(#N)C(c1c2c(c(n[nH]2)c3ccn[nH]3)nc(n1)N4CCOCC4C)(C)C

Canonical_SMILES N#CC(c1nc(nc2c1[nH]nc2c1ccn[nH]1)N1CCOC[C@H]1C)(C)C

InChI 1/C17H20N8O/c1-10-8-26-7-6-25(10)16-20-13-12(11-4-5-19-22-11)23-24-14(13)15(21-16)17(2,3)9-18/h4-5,10H,6-8H2,1-3H3,(H,19,22)(H,23,24)/f/h22,24H

InChI_3D 1S/C17H20N8O/c1-10-8-26-7-6-25(10)16-20-13-12(11-4-5-19-22-11)23-24-14(13)15(21-16)17(2,3)9-18/h4-5,10H,6-8H2,1-3H3,(H,19,22)(H,23,24)/t10-/m1/s1

AuxInfo 1/1/N:14,15,16,2,3,10,11,12,1,13,7,6,4,5,8,9,17,18,19,20,22,24,21,23,25,26/E:(2,3)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;s2;;d4;s4;d2s6;s5;;;s10;;s12;s13;;;s1s8s15s16;t1;d3;s4d9;d6;d8s9;s5s21;s7s19;s9s10s13;s11s12;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s23;s24;/rC:-1,1,0;3.0876,-3.0857,0;3.0861,-4.0857,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;2.1348,-2.7774,0;;-.868,-1.5137,0;-1.729,-3.0149,0;-2.5988,-3.5188,0;-3.4684,-2.0174,0;-2.5986,-1.5136,0;-1.9554,-.7479,0;1,1,0;0,2,0;0,1,0;-2,1,0;2.1362,-4.3992,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;1.545,-3.5869,0;-1.7333,-2.0149,0;-3.473,-3.0226,0;3.4922,-2.7919,0;3.4911,-4.3789,0;-1.2369,-2.9265,0;-1.5569,-3.4844,0;-2.2762,-3.9007,0;-2.9182,-3.9035,0;-3.9611,-2.103,0;-3.6392,-1.5475,0;-2.9202,-1.1307,0;-1.5726,-1.0695,0;-2.3383,-.4263,0;-1.6338,-.365,0;1,1.5,0;1,.5,0;1.5,1,0;-.5,2,0;.5,2,0;0,2.5,0;1.9803,.2786,0;1.045,-3.5868,0;

Duplicates CHEMBL5193835_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193835_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193835_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193835_t0.sdf

Formula	C₁₇H₂₀N₈O
MW	352.4
InChIKey	GTBPKBHPMAWGEF-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	1.83428
PSA	119.4
MR	98.8184
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.43575
PM7_Total_Energy_ev	-4139.66606
PM7_Electronic_Energy_ev	-34282.27271
PM7_Dipole_Debye	7.09874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.645
PM7_LUMO_Energy_ev	-1.368
PM7_COSMO_Area_square_ang	355.14
PM7_COSMO_Volue_cubic_ang	413.06
PM7_Electron_Affinity_ev	1.368
PM7_Ionization_Energy_ev	8.645
PM7_Energy_Gap_ev	7.277
PM7_Global_Hardness_ev	3.6385
PM7_Global_Softness_ev	0.2748385323622372
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-0.909625
PM7_Electrophilicity_ev	3.4444197127937337
OPENEYE_Name	2-methyl-2-[5-[(3~{R},4~{S})-3-methylmorpholin-4-yl]-3-(1~{H}-pyrazol-5-yl)-1~{H}-pyrazolo[4,3-d]pyrimidin-7-yl]propanenitrile
SMILES	C(#N)C(c1c2c(c(n[nH]2)c3ccn[nH]3)nc(n1)N4CCOCC4C)(C)C
Canonical_SMILES	N#CC(c1nc(nc2c1[nH]nc2c1ccn[nH]1)N1CCOC[C@H]1C)(C)C
InChI	1/C17H20N8O/c1-10-8-26-7-6-25(10)16-20-13-12(11-4-5-19-22-11)23-24-14(13)15(21-16)17(2,3)9-18/h4-5,10H,6-8H2,1-3H3,(H,19,22)(H,23,24)/f/h22,24H
InChI_3D	1S/C17H20N8O/c1-10-8-26-7-6-25(10)16-20-13-12(11-4-5-19-22-11)23-24-14(13)15(21-16)17(2,3)9-18/h4-5,10H,6-8H2,1-3H3,(H,19,22)(H,23,24)/t10-/m1/s1
AuxInfo	1/1/N:14,15,16,2,3,10,11,12,1,13,7,6,4,5,8,9,17,18,19,20,22,24,21,23,25,26/E:(2,3)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:;s2;;d4;s4;d2s6;s5;;;s10;;s12;s13;;;s1s8s15s16;t1;d3;s4d9;d6;d8s9;s5s21;s7s19;s9s10s13;s11s12;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s23;s24;/rC:-1,1,0;3.0876,-3.0857,0;3.0861,-4.0857,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;2.1348,-2.7774,0;;-.868,-1.5137,0;-1.729,-3.0149,0;-2.5988,-3.5188,0;-3.4684,-2.0174,0;-2.5986,-1.5136,0;-1.9554,-.7479,0;1,1,0;0,2,0;0,1,0;-2,1,0;2.1362,-4.3992,0;0,-2.0116,0;2.4178,-1.0115,0;-.868,-.5079,0;1.8258,-.1969,0;1.545,-3.5869,0;-1.7333,-2.0149,0;-3.473,-3.0226,0;3.4922,-2.7919,0;3.4911,-4.3789,0;-1.2369,-2.9265,0;-1.5569,-3.4844,0;-2.2762,-3.9007,0;-2.9182,-3.9035,0;-3.9611,-2.103,0;-3.6392,-1.5475,0;-2.9202,-1.1307,0;-1.5726,-1.0695,0;-2.3383,-.4263,0;-1.6338,-.365,0;1,1.5,0;1,.5,0;1.5,1,0;-.5,2,0;.5,2,0;0,2.5,0;1.9803,.2786,0;1.045,-3.5868,0;
Duplicates	CHEMBL5193835_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193835_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193835_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193835_t0.sdf