CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199417_p7 (2542379)

Formula C₂₆H₃₇N₁₀O

MW 505.65

InChIKey WOAXRKYXUKTLEM-DKKQDUHHNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 37

Number_Rings 6

Number_Bonds 79

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 1.72

logP 2.8766

PSA 113.99

MR 162.431

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 238.0174

PM7_Total_Energy_ev -5841.99623

PM7_Electronic_Energy_ev -58329.77795

PM7_Dipole_Debye 31.05808

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.946

PM7_LUMO_Energy_ev -3.638

PM7_COSMO_Area_square_ang 515.54

PM7_COSMO_Volue_cubic_ang 606.33

PM7_Electron_Affinity_ev 3.638

PM7_Ionization_Energy_ev 9.946

PM7_Energy_Gap_ev 6.308

PM7_Global_Hardness_ev 3.154

PM7_Global_Softness_ev 0.31705770450221943

PM7_Chemical_Potential_ev -6.792

PM7_Electronigativity_ev 6.792

PM7_Back_Donation_Energy_ev -0.7885

PM7_Electrophilicity_ev 7.313136334812936

OPENEYE_Name [(3~{R},5~{S})-3,5-dimethyl-4-[3-[6-[(1~{R},3~{R})-3-methylpiperazin-4-ium-1-yl]-3-pyridyl]-1~{H}-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-pyrrolidin-1-yl-methanone

SMILES c1cc(ncc1c2c3c(cnc(n3)N4C(CN(CC4C)C(=O)N5CCCC5)C)[nH]n2)N6CC[NH2+]C(C6)C

Canonical_SMILES C[C@@H]1CN(C[C@@H](N1c1ncc2c(n1)c(n[nH]2)c1ccc(nc1)N1CC[NH2+][C@@H](C1)C)C)C(=O)N1CCCC1

InChI 1/C26H36N10O/c1-17-14-34(11-8-27-17)22-7-6-20(12-28-22)23-24-21(31-32-23)13-29-25(30-24)36-18(2)15-35(16-19(36)3)26(37)33-9-4-5-10-33/h6-7,12-13,17-19,27H,4-5,8-11,14-16H2,1-3H3,(H,31,32)/p+1/fC26H37N10O/h27,31H/q+1

InChI_3D 1S/C26H36N10O/c1-17-14-34(11-8-27-17)22-7-6-20(12-28-22)23-24-21(31-32-23)13-29-25(30-24)36-18(2)15-35(16-19(36)3)26(37)33-9-4-5-10-33/h6-7,12-13,17-19,27H,4-5,8-11,14-16H2,1-3H3,(H,31,32)/p+1/t17-,18-,19+/m1/s1

AuxInfo 1/1/N:24,25,26,12,13,1,2,16,14,15,17,3,4,18,19,20,21,22,23,5,7,9,8,6,10,11,32,27,28,29,31,30,35,33,36,34,37/E:(2,3)(4,5)(9,10)(15,16)(18,19)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s5s6;s2;;;;s12;s12;s13;;s16;;;;s18;s19;s20;s21;s22;s23;s3d9;s4d10;d6s10;d8;s7s30;s16s21;s9s17s18;s10s22s23;s11s14s15;s11s19s20;d11;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;s32;s32;/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;-4.3381,-3.5237,0;-3.8304,-6.8148,0;-4.8318,-6.8177,0;-3.5266,-5.8621,0;-5.1464,-5.8668,0;4.3617,-6.7896,0;4.0469,-5.8351,0;2.3994,-6.3784,0;-2.6075,-3.5236,0;-3.477,-2.0225,0;2.7141,-7.3329,0;-1.7377,-3.0199,0;-2.6072,-1.5187,0;2.6539,-9.0819,0;-1.3962,-3.9597,0;-1.9685,-.7493,0;1.7695,-4.4827,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;1.8258,-.1969,0;3.6968,-7.5433,0;3.0673,-5.6342,0;-1.7333,-2.0149,0;-4.3357,-5.2737,0;-3.4728,-3.0225,0;-5.2048,-3.0249,0;3.4467,-2.6147,0;3.9151,-4.0391,0;.9743,-3.4206,0;0,.5,0;-3.8807,-7.3122,0;-3.3408,-6.9165,0;-5.3204,-6.9239,0;-4.7777,-7.3148,0;-3.0692,-6.0639,0;-3.2773,-5.4287,0;-5.3982,-5.4348,0;-5.6023,-6.0723,0;4.8017,-6.5521,0;4.6727,-7.1811,0;4.0613,-5.3353,0;4.5417,-5.7629,0;1.9587,-6.6146,0;2.0906,-5.9851,0;-2.929,-3.9065,0;-2.2859,-3.9065,0;-3.6491,-1.553,0;-3.9691,-2.1109,0;2.2192,-7.4037,0;-1.2451,-2.9342,0;-2.9299,-1.1367,0;3.1537,-9.0991,0;2.1542,-9.0647,0;2.6367,-9.5816,0;-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;1.9803,.2786,0;4.1225,-7.8055,0;3.5107,-8.0073,0;

Duplicates CHEMBL5199417_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199417_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199417_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199417_p7.sdf

Formula	C₂₆H₃₇N₁₀O
MW	505.65
InChIKey	WOAXRKYXUKTLEM-DKKQDUHHNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	37
Number_Rings	6
Number_Bonds	79
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	1.72
logP	2.8766
PSA	113.99
MR	162.431
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	238.0174
PM7_Total_Energy_ev	-5841.99623
PM7_Electronic_Energy_ev	-58329.77795
PM7_Dipole_Debye	31.05808
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.946
PM7_LUMO_Energy_ev	-3.638
PM7_COSMO_Area_square_ang	515.54
PM7_COSMO_Volue_cubic_ang	606.33
PM7_Electron_Affinity_ev	3.638
PM7_Ionization_Energy_ev	9.946
PM7_Energy_Gap_ev	6.308
PM7_Global_Hardness_ev	3.154
PM7_Global_Softness_ev	0.31705770450221943
PM7_Chemical_Potential_ev	-6.792
PM7_Electronigativity_ev	6.792
PM7_Back_Donation_Energy_ev	-0.7885
PM7_Electrophilicity_ev	7.313136334812936
OPENEYE_Name	[(3~{R},5~{S})-3,5-dimethyl-4-[3-[6-[(1~{R},3~{R})-3-methylpiperazin-4-ium-1-yl]-3-pyridyl]-1~{H}-pyrazolo[4,3-d]pyrimidin-5-yl]piperazin-1-yl]-pyrrolidin-1-yl-methanone
SMILES	c1cc(ncc1c2c3c(cnc(n3)N4C(CN(CC4C)C(=O)N5CCCC5)C)[nH]n2)N6CC[NH2+]C(C6)C
Canonical_SMILES	C[C@@H]1CN(C[C@@H](N1c1ncc2c(n1)c(n[nH]2)c1ccc(nc1)N1CC[NH2+][C@@H](C1)C)C)C(=O)N1CCCC1
InChI	1/C26H36N10O/c1-17-14-34(11-8-27-17)22-7-6-20(12-28-22)23-24-21(31-32-23)13-29-25(30-24)36-18(2)15-35(16-19(36)3)26(37)33-9-4-5-10-33/h6-7,12-13,17-19,27H,4-5,8-11,14-16H2,1-3H3,(H,31,32)/p+1/fC26H37N10O/h27,31H/q+1
InChI_3D	1S/C26H36N10O/c1-17-14-34(11-8-27-17)22-7-6-20(12-28-22)23-24-21(31-32-23)13-29-25(30-24)36-18(2)15-35(16-19(36)3)26(37)33-9-4-5-10-33/h6-7,12-13,17-19,27H,4-5,8-11,14-16H2,1-3H3,(H,31,32)/p+1/t17-,18-,19+/m1/s1
AuxInfo	1/1/N:24,25,26,12,13,1,2,16,14,15,17,3,4,18,19,20,21,22,23,5,7,9,8,6,10,11,32,27,28,29,31,30,35,33,36,34,37/E:(2,3)(4,5)(9,10)(15,16)(18,19)/F:m/E:m/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+NNNNOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1d3;;d4s6;s5s6;s2;;;;s12;s12;s13;;s16;;;;s18;s19;s20;s21;s22;s23;s3d9;s4d10;d6s10;d8;s7s30;s16s21;s9s17s18;s10s22s23;s11s14s15;s11s19s20;d11;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s31;s32;s32;/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;-4.3381,-3.5237,0;-3.8304,-6.8148,0;-4.8318,-6.8177,0;-3.5266,-5.8621,0;-5.1464,-5.8668,0;4.3617,-6.7896,0;4.0469,-5.8351,0;2.3994,-6.3784,0;-2.6075,-3.5236,0;-3.477,-2.0225,0;2.7141,-7.3329,0;-1.7377,-3.0199,0;-2.6072,-1.5187,0;2.6539,-9.0819,0;-1.3962,-3.9597,0;-1.9685,-.7493,0;1.7695,-4.4827,0;-.868,-.5079,0;0,-2.0116,0;2.4178,-1.0115,0;1.8258,-.1969,0;3.6968,-7.5433,0;3.0673,-5.6342,0;-1.7333,-2.0149,0;-4.3357,-5.2737,0;-3.4728,-3.0225,0;-5.2048,-3.0249,0;3.4467,-2.6147,0;3.9151,-4.0391,0;.9743,-3.4206,0;0,.5,0;-3.8807,-7.3122,0;-3.3408,-6.9165,0;-5.3204,-6.9239,0;-4.7777,-7.3148,0;-3.0692,-6.0639,0;-3.2773,-5.4287,0;-5.3982,-5.4348,0;-5.6023,-6.0723,0;4.8017,-6.5521,0;4.6727,-7.1811,0;4.0613,-5.3353,0;4.5417,-5.7629,0;1.9587,-6.6146,0;2.0906,-5.9851,0;-2.929,-3.9065,0;-2.2859,-3.9065,0;-3.6491,-1.553,0;-3.9691,-2.1109,0;2.2192,-7.4037,0;-1.2451,-2.9342,0;-2.9299,-1.1367,0;3.1537,-9.0991,0;2.1542,-9.0647,0;2.6367,-9.5816,0;-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;1.9803,.2786,0;4.1225,-7.8055,0;3.5107,-8.0073,0;
Duplicates	CHEMBL5199417_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199417_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199417_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199417_p7.sdf