CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185084 (2526839)

Formula C₂₀H₂₂N₈O

MW 390.45

InChIKey HLFRPMFYCXGADM-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.66628

PSA 118.77

MR 111.97

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 119.45223

PM7_Total_Energy_ev -4535.66252

PM7_Electronic_Energy_ev -38133.14356

PM7_Dipole_Debye 4.92656

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev -1.311

PM7_COSMO_Area_square_ang 407.3

PM7_COSMO_Volue_cubic_ang 464.98

PM7_Electron_Affinity_ev 1.311

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 6.983

PM7_Global_Hardness_ev 3.4915

PM7_Global_Softness_ev 0.286409852498926

PM7_Chemical_Potential_ev -4.8025

PM7_Electronigativity_ev 4.8025

PM7_Back_Donation_Energy_ev -0.872875

PM7_Electrophilicity_ev 3.302879314048403

OPENEYE_Name 4-amino-2-(3,5-dimethylpyrazol-1-yl)-6-[6-[(3~{R})-3-methoxypyrrolidin-1-yl]-2-pyridyl]pyrimidine-5-carbonitrile

SMILES C(#N)c1c(nc(nc1N)n2c(cc(n2)C)C)c3cccc(n3)N4CCC(C4)OC

Canonical_SMILES CO[C@@H]1CCN(C1)c1cccc(n1)c1nc(nc(c1C#N)N)n1nc(cc1C)C

InChI 1/C20H22N8O/c1-12-9-13(2)28(26-12)20-24-18(15(10-21)19(22)25-20)16-5-4-6-17(23-16)27-8-7-14(11-27)29-3/h4-6,9,14H,7-8,11H2,1-3H3,(H2,22,24,25)/f/h22H2

InChI_3D 1S/C20H22N8O/c1-12-9-13(2)28(26-12)20-24-18(15(10-21)19(22)25-20)16-5-4-6-17(23-16)27-8-7-14(11-27)29-3/h4-6,9,14H,7-8,11H2,1-3H3,(H2,22,24,25)/t14-/m1/s1

AuxInfo 1/1/N:18,19,20,2,3,4,14,15,5,1,16,9,10,17,6,7,11,8,12,13,21,28,22,23,25,24,27,26,29/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s1;s3;d6s7;s5;d5;d4;s6;;;s14;;s14s16;s9;s10;;t1;d7s11;s8d13;d9;d12s13;s10s13s24;s11s15s16;s12;s17s20;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s28;s28;/rC:-.8698,3.5065,0;;-.8675,.4975,0;.8675,.4975,0;-5.9247,1.1701,0;-1.7351,3.0052,0;-.8675,1.5027,0;-1.735,2.0001,0;-5.4262,.3033,0;-5.2515,1.9115,0;.8675,1.5027,0;-2.6025,3.5028,0;-3.4698,2,0;3.3228,2.3306,0;2.6485,1.5923,0;1.8449,2.9987,0;2.826,3.2002,0;-5.8371,-.6083,0;-5.4564,2.8903,0;5.3441,4.3054,0;-.0045,4.0077,0;0,2.0104,0;-2.6024,1.4926,0;-4.4461,.5038,0;-3.4699,3.0051,0;-4.3372,1.5025,0;1.735,2.0001,0;-2.6025,4.5028,0;4.4284,3.9035,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.4219,1.2238,0;3.7289,2.6224,0;3.6551,1.957,0;3.0515,1.2964,0;2.3972,1.1601,0;1.3449,3.0015,0;1.7957,3.4963,0;2.6744,3.6766,0;-6.293,-.4028,0;-5.3813,-.8138,0;-6.0426,-1.0641,0;-4.967,2.9928,0;-5.9458,2.7878,0;-5.5589,3.3797,0;5.1431,4.7633,0;5.545,3.8476,0;5.8019,4.5064,0;-3.0356,4.7528,0;-2.1696,4.7528,0;

Duplicates CHEMBL5185084

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185084.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185084.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185084.sdf

Formula	C₂₀H₂₂N₈O
MW	390.45
InChIKey	HLFRPMFYCXGADM-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.66628
PSA	118.77
MR	111.97
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	119.45223
PM7_Total_Energy_ev	-4535.66252
PM7_Electronic_Energy_ev	-38133.14356
PM7_Dipole_Debye	4.92656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	-1.311
PM7_COSMO_Area_square_ang	407.3
PM7_COSMO_Volue_cubic_ang	464.98
PM7_Electron_Affinity_ev	1.311
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	6.983
PM7_Global_Hardness_ev	3.4915
PM7_Global_Softness_ev	0.286409852498926
PM7_Chemical_Potential_ev	-4.8025
PM7_Electronigativity_ev	4.8025
PM7_Back_Donation_Energy_ev	-0.872875
PM7_Electrophilicity_ev	3.302879314048403
OPENEYE_Name	4-amino-2-(3,5-dimethylpyrazol-1-yl)-6-[6-[(3~{R})-3-methoxypyrrolidin-1-yl]-2-pyridyl]pyrimidine-5-carbonitrile
SMILES	C(#N)c1c(nc(nc1N)n2c(cc(n2)C)C)c3cccc(n3)N4CCC(C4)OC
Canonical_SMILES	CO[C@@H]1CCN(C1)c1cccc(n1)c1nc(nc(c1C#N)N)n1nc(cc1C)C
InChI	1/C20H22N8O/c1-12-9-13(2)28(26-12)20-24-18(15(10-21)19(22)25-20)16-5-4-6-17(23-16)27-8-7-14(11-27)29-3/h4-6,9,14H,7-8,11H2,1-3H3,(H2,22,24,25)/f/h22H2
InChI_3D	1S/C20H22N8O/c1-12-9-13(2)28(26-12)20-24-18(15(10-21)19(22)25-20)16-5-4-6-17(23-16)27-8-7-14(11-27)29-3/h4-6,9,14H,7-8,11H2,1-3H3,(H2,22,24,25)/t14-/m1/s1
AuxInfo	1/1/N:18,19,20,2,3,4,14,15,5,1,16,9,10,17,6,7,11,8,12,13,21,28,22,23,25,24,27,26,29/F:m/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s1;s3;d6s7;s5;d5;d4;s6;;;s14;;s14s16;s9;s10;;t1;d7s11;s8d13;d9;d12s13;s10s13s24;s11s15s16;s12;s17s20;s2;s3;s4;s5;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s28;s28;/rC:-.8698,3.5065,0;;-.8675,.4975,0;.8675,.4975,0;-5.9247,1.1701,0;-1.7351,3.0052,0;-.8675,1.5027,0;-1.735,2.0001,0;-5.4262,.3033,0;-5.2515,1.9115,0;.8675,1.5027,0;-2.6025,3.5028,0;-3.4698,2,0;3.3228,2.3306,0;2.6485,1.5923,0;1.8449,2.9987,0;2.826,3.2002,0;-5.8371,-.6083,0;-5.4564,2.8903,0;5.3441,4.3054,0;-.0045,4.0077,0;0,2.0104,0;-2.6024,1.4926,0;-4.4461,.5038,0;-3.4699,3.0051,0;-4.3372,1.5025,0;1.735,2.0001,0;-2.6025,4.5028,0;4.4284,3.9035,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-6.4219,1.2238,0;3.7289,2.6224,0;3.6551,1.957,0;3.0515,1.2964,0;2.3972,1.1601,0;1.3449,3.0015,0;1.7957,3.4963,0;2.6744,3.6766,0;-6.293,-.4028,0;-5.3813,-.8138,0;-6.0426,-1.0641,0;-4.967,2.9928,0;-5.9458,2.7878,0;-5.5589,3.3797,0;5.1431,4.7633,0;5.545,3.8476,0;5.8019,4.5064,0;-3.0356,4.7528,0;-2.1696,4.7528,0;
Duplicates	CHEMBL5185084
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185084.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185084.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185084.sdf