CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189003_p7 (2531029)

Formula C₂₁H₃₁N₉

MW 409.54

InChIKey HDOGFVCZWYLGCM-RJQDKBKKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 2.6156

PSA 107.05

MR 133.978

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 451.14082

PM7_Total_Energy_ev -4657.35051

PM7_Electronic_Energy_ev -42608.71635

PM7_Dipole_Debye 16.92989

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.782

PM7_LUMO_Energy_ev -5.229

PM7_COSMO_Area_square_ang 426.11

PM7_COSMO_Volue_cubic_ang 496.88

PM7_Electron_Affinity_ev 5.229

PM7_Ionization_Energy_ev 12.782

PM7_Energy_Gap_ev 7.553

PM7_Global_Hardness_ev 3.7765

PM7_Global_Softness_ev 0.26479544551833706

PM7_Chemical_Potential_ev -9.0055

PM7_Electronigativity_ev 9.0055

PM7_Back_Donation_Energy_ev -0.944125

PM7_Electrophilicity_ev 10.737326923076923

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

SMILES c1cc(ncc1c2c3c(cnc(n3)N4C(C[NH2+]CC4C)C)[nH]n2)N5CC[NH2+]C(C5)C

Canonical_SMILES C[C@@H]1C[NH2+]C[C@@H](N1c1ncc2c(n1)c(n[nH]2)c1ccc(nc1)N1CC[NH2+][C@@H](C1)C)C

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)/p+2/fC21H31N9/h22-23,27H/q+2

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)/p+2/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:61cCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-3.2479,-3.8946,0;-4.1174,-2.3934,0;2.3994,-6.3784,0;-2.3781,-3.3908,0;-3.2477,-1.8896,0;2.7141,-7.3329,0;-.6557,-3.0813,0;-4.3732,-.5496,0;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;-4.1218,-3.3984,0;3.6968,-7.5433,0;3.0673,-5.6342,0;-2.3823,-2.3908,0;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;-2.9252,-4.2765,0;-3.5673,-4.2793,0;-4.61,-2.479,0;-4.2882,-1.9235,0;1.9587,-6.6146,0;2.0906,-5.9851,0;-2.206,-3.8603,0;-2.9261,-1.5068,0;2.2192,-7.4037,0;-.5673,-3.5735,0;-.7442,-2.5892,0;-.1636,-2.9929,0;-3.9903,-.228,0;-4.756,-.8712,0;-4.6948,-.1667,0;3.1537,-9.0991,0;2.1542,-9.0647,0;2.6367,-9.5816,0;1.9803,.2786,0;-4.2912,-3.8688,0;4.1225,-7.8055,0;-4.6141,-3.3113,0;3.5107,-8.0073,0;

Duplicates CHEMBL5189003_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189003_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189003_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189003_p7.sdf

Formula	C₂₁H₃₁N₉
MW	409.54
InChIKey	HDOGFVCZWYLGCM-RJQDKBKKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	2.6156
PSA	107.05
MR	133.978
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	451.14082
PM7_Total_Energy_ev	-4657.35051
PM7_Electronic_Energy_ev	-42608.71635
PM7_Dipole_Debye	16.92989
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.782
PM7_LUMO_Energy_ev	-5.229
PM7_COSMO_Area_square_ang	426.11
PM7_COSMO_Volue_cubic_ang	496.88
PM7_Electron_Affinity_ev	5.229
PM7_Ionization_Energy_ev	12.782
PM7_Energy_Gap_ev	7.553
PM7_Global_Hardness_ev	3.7765
PM7_Global_Softness_ev	0.26479544551833706
PM7_Chemical_Potential_ev	-9.0055
PM7_Electronigativity_ev	9.0055
PM7_Back_Donation_Energy_ev	-0.944125
PM7_Electrophilicity_ev	10.737326923076923
OPENEYE_Name	5-[(2~{R},6~{S})-2,6-dimethylpiperazin-4-ium-1-yl]-3-[6-[(1~{R},3~{R})-3-methylpiperazin-4-ium-1-yl]-3-pyridyl]-1~{H}-pyrazolo[4,3-d]pyrimidine
SMILES	c1cc(ncc1c2c3c(cnc(n3)N4C(C[NH2+]CC4C)C)[nH]n2)N5CC[NH2+]C(C5)C
Canonical_SMILES	C[C@@H]1C[NH2+]C[C@@H](N1c1ncc2c(n1)c(n[nH]2)c1ccc(nc1)N1CC[NH2+][C@@H](C1)C)C
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)/p+2/fC21H31N9/h22-23,27H/q+2
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)/p+2/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:61cCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NNHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;-3.2479,-3.8946,0;-4.1174,-2.3934,0;2.3994,-6.3784,0;-2.3781,-3.3908,0;-3.2477,-1.8896,0;2.7141,-7.3329,0;-.6557,-3.0813,0;-4.3732,-.5496,0;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;-4.1218,-3.3984,0;3.6968,-7.5433,0;3.0673,-5.6342,0;-2.3823,-2.3908,0;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;-2.9252,-4.2765,0;-3.5673,-4.2793,0;-4.61,-2.479,0;-4.2882,-1.9235,0;1.9587,-6.6146,0;2.0906,-5.9851,0;-2.206,-3.8603,0;-2.9261,-1.5068,0;2.2192,-7.4037,0;-.5673,-3.5735,0;-.7442,-2.5892,0;-.1636,-2.9929,0;-3.9903,-.228,0;-4.756,-.8712,0;-4.6948,-.1667,0;3.1537,-9.0991,0;2.1542,-9.0647,0;2.6367,-9.5816,0;1.9803,.2786,0;-4.2912,-3.8688,0;4.1225,-7.8055,0;-4.6141,-3.3113,0;3.5107,-8.0073,0;
Duplicates	CHEMBL5189003_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189003_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189003_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189003_p7.sdf