CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189003_p0 (2531028)

Formula C₂₁H₂₉N₉

MW 407.52

InChIKey HDOGFVCZWYLGCM-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.1872

PSA 97.89

MR 132.053

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.73555

PM7_Total_Energy_ev -4644.42556

PM7_Electronic_Energy_ev -41893.95677

PM7_Dipole_Debye 4.68968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.013

PM7_LUMO_Energy_ev -0.922

PM7_COSMO_Area_square_ang 419.86

PM7_COSMO_Volue_cubic_ang 488.87

PM7_Electron_Affinity_ev 0.922

PM7_Ionization_Energy_ev 8.013

PM7_Energy_Gap_ev 7.091

PM7_Global_Hardness_ev 3.5455

PM7_Global_Softness_ev 0.2820476660555634

PM7_Chemical_Potential_ev -4.4675

PM7_Electronigativity_ev 4.4675

PM7_Back_Donation_Energy_ev -0.886375

PM7_Electrophilicity_ev 2.8146321040755886

OPENEYE_Name 5-[(2~{R},6~{S})-2,6-dimethylpiperazin-1-yl]-3-[6-[(1~{R},3~{R})-3-methylpiperazin-1-yl]-3-pyridyl]-1~{H}-pyrazolo[4,3-d]pyrimidine

SMILES c1cc(ncc1c2c3c(cnc(n3)N4C(CNCC4C)C)[nH]n2)N5CCNC(C5)C

Canonical_SMILES C[C@H]1NCCN(C1)c1ccc(cn1)c1n[nH]c2c1nc(nc2)N1[C@H](C)CNC[C@@H]1C

InChI 1/C21H29N9/c1-13-12-29(7-6-23-13)18-5-4-16(10-24-18)19-20-17(27-28-19)11-25-21(26-20)30-14(2)8-22-9-15(30)3/h4-5,10-11,13-15,22-23H,6-9,12H2,1-3H3,(H,27,28)/f/h27H

InChI_3D 1S/C21H29N9/c1-13-12-29(7-6-23-13)18-5-4-16(10-24-18)19-20-17(27-28-19)11-25-21(26-20)30-14(2)8-22-9-15(30)3/h4-5,10-11,13-15,22-23H,6-9,12H2,1-3H3,(H,27,28)/t13-,14-,15+/m1/s1

AuxInfo 1/1/N:21,19,20,1,2,11,12,13,14,3,4,15,18,16,17,5,7,9,8,6,10,27,28,22,23,24,26,25,29,30/E:(2,3)(8,9)(14,15)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s5s6;s2;;;s11;;;;s13;s14;s15;s16;s17;s18;s3d9;s4d10;d6s10;d8;s7s25;s13s14;s11s18;s9s12s15;s10s16s17;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;s27;s28;/rC:3.1126,-2.9868,0;3.4258,-3.9365,0;1.4632,-3.5253,0;;2.1348,-2.7774,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;2.7542,-4.6845,0;-.868,-1.5137,0;4.3617,-6.7896,0;4.0469,-5.8351,0;-2.6075,-3.5236,0;-3.477,-2.0225,0;2.3994,-6.3784,0;-1.7377,-3.0199,0;-2.6072,-1.5187,0;2.7141,-7.3329,0;-1.3962,-3.9597,0;-1.9685,-.7493,0;2.6539,-9.0819,0;1.7695,-4.4827,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;1.8258,-.1969,0;-3.4728,-3.0225,0;3.6968,-7.5433,0;3.0673,-5.6342,0;-1.7333,-2.0149,0;3.4467,-2.6147,0;3.9151,-4.0391,0;.9743,-3.4206,0;0,.5,0;4.8017,-6.5521,0;4.6727,-7.1811,0;4.0613,-5.3353,0;4.5417,-5.7629,0;-2.929,-3.9065,0;-2.2859,-3.9065,0;-3.6491,-1.553,0;-3.9691,-2.1109,0;1.9587,-6.6146,0;2.0906,-5.9851,0;-1.2451,-2.9342,0;-2.9299,-1.1367,0;2.2192,-7.4037,0;-1.8661,-4.1305,0;-.9263,-3.789,0;-1.2254,-4.4297,0;-1.5838,-1.0687,0;-1.6491,-.3646,0;-2.3532,-.4299,0;3.1537,-9.0991,0;2.1542,-9.0647,0;2.6367,-9.5816,0;1.9803,.2786,0;-3.9055,-3.2731,0;3.8534,-8.0181,0;

Duplicates CHEMBL5189003_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189003_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189003_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189003_p0.sdf

Formula	C₂₁H₂₉N₉
MW	407.52
InChIKey	HDOGFVCZWYLGCM-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.1872
PSA	97.89
MR	132.053
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.73555
PM7_Total_Energy_ev	-4644.42556
PM7_Electronic_Energy_ev	-41893.95677
PM7_Dipole_Debye	4.68968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.013
PM7_LUMO_Energy_ev	-0.922
PM7_COSMO_Area_square_ang	419.86
PM7_COSMO_Volue_cubic_ang	488.87
PM7_Electron_Affinity_ev	0.922
PM7_Ionization_Energy_ev	8.013
PM7_Energy_Gap_ev	7.091
PM7_Global_Hardness_ev	3.5455
PM7_Global_Softness_ev	0.2820476660555634
PM7_Chemical_Potential_ev	-4.4675
PM7_Electronigativity_ev	4.4675
PM7_Back_Donation_Energy_ev	-0.886375
PM7_Electrophilicity_ev	2.8146321040755886
OPENEYE_Name	5-[(2~{R},6~{S})-2,6-dimethylpiperazin-1-yl]-3-[6-[(1~{R},3~{R})-3-methylpiperazin-1-yl]-3-pyridyl]-1~{H}-pyrazolo[4,3-d]pyrimidine
SMILES	c1cc(ncc1c2c3c(cnc(n3)N4C(CNCC4C)C)[nH]n2)N5CCNC(C5)C
Canonical_SMILES	C[C@H]1NCCN(C1)c1ccc(cn1)c1n[nH]c2c1nc(nc2)N1[C@H](C)CNC[C@@H]1C
InChI	1/C21H29N9/c1-13-12-29(7-6-23-13)18-5-4-16(10-24-18)19-20-17(27-28-19)11-25-21(26-20)30-14(2)8-22-9-15(30)3/h4-5,10-11,13-15,22-23H,6-9,12H2,1-3H3,(H,27,28)/f/h27H
InChI_3D	1S/C21H29N9/c1-13-12-29(7-6-23-13)18-5-4-16(10-24-18)19-20-17(27-28-19)11-25-21(26-20)30-14(2)8-22-9-15(30)3/h4-5,10-11,13-15,22-23H,6-9,12H2,1-3H3,(H,27,28)/t13-,14-,15+/m1/s1
AuxInfo	1/1/N:21,19,20,1,2,11,12,13,14,3,4,15,18,16,17,5,7,9,8,6,10,27,28,22,23,24,26,25,29,30/E:(2,3)(8,9)(14,15)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s5s6;s2;;;s11;;;;s13;s14;s15;s16;s17;s18;s3d9;s4d10;d6s10;d8;s7s25;s13s14;s11s18;s9s12s15;s10s16s17;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s26;s27;s28;/rC:3.1126,-2.9868,0;3.4258,-3.9365,0;1.4632,-3.5253,0;;2.1348,-2.7774,0;.868,-1.515,0;.868,-.5079,0;1.8258,-1.8263,0;2.7542,-4.6845,0;-.868,-1.5137,0;4.3617,-6.7896,0;4.0469,-5.8351,0;-2.6075,-3.5236,0;-3.477,-2.0225,0;2.3994,-6.3784,0;-1.7377,-3.0199,0;-2.6072,-1.5187,0;2.7141,-7.3329,0;-1.3962,-3.9597,0;-1.9685,-.7493,0;2.6539,-9.0819,0;1.7695,-4.4827,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;1.8258,-.1969,0;-3.4728,-3.0225,0;3.6968,-7.5433,0;3.0673,-5.6342,0;-1.7333,-2.0149,0;3.4467,-2.6147,0;3.9151,-4.0391,0;.9743,-3.4206,0;0,.5,0;4.8017,-6.5521,0;4.6727,-7.1811,0;4.0613,-5.3353,0;4.5417,-5.7629,0;-2.929,-3.9065,0;-2.2859,-3.9065,0;-3.6491,-1.553,0;-3.9691,-2.1109,0;1.9587,-6.6146,0;2.0906,-5.9851,0;-1.2451,-2.9342,0;-2.9299,-1.1367,0;2.2192,-7.4037,0;-1.8661,-4.1305,0;-.9263,-3.789,0;-1.2254,-4.4297,0;-1.5838,-1.0687,0;-1.6491,-.3646,0;-2.3532,-.4299,0;3.1537,-9.0991,0;2.1542,-9.0647,0;2.6367,-9.5816,0;1.9803,.2786,0;-3.9055,-3.2731,0;3.8534,-8.0181,0;
Duplicates	CHEMBL5189003_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189003_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189003_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189003_p0.sdf