CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12542_p7 (10310)

Formula C₂₁H₂₆N₇O₂S

MW 440.54

InChIKey AWDJJMXJUOHGLC-JCYCFDAANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 61

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3.8

logP 3.2483

PSA 133.27

MR 120.345

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 207.54032

PM7_Total_Energy_ev -4991.91298

PM7_Electronic_Energy_ev -46990.55582

PM7_Dipole_Debye 13.75119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.41

PM7_LUMO_Energy_ev -5.042

PM7_COSMO_Area_square_ang 402.66

PM7_COSMO_Volue_cubic_ang 518.82

PM7_Electron_Affinity_ev 5.042

PM7_Ionization_Energy_ev 11.41

PM7_Energy_Gap_ev 6.368

PM7_Global_Hardness_ev 3.184

PM7_Global_Softness_ev 0.314070351758794

PM7_Chemical_Potential_ev -8.226

PM7_Electronigativity_ev 8.226

PM7_Back_Donation_Energy_ev -0.796

PM7_Electrophilicity_ev 10.626111180904523

OPENEYE_Name 5-[5-[(2,4-dimethylthiazol-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-1-ethyl-~{N}-tetrahydropyran-4-yl-pyrazolo[3,4-b]pyridin-7-ium-4-amine

SMILES c1c2c(c(c[nH+]c2n(n1)CC)c3nnc(o3)Cc4c(nc(s4)C)C)NC5CCOCC5

Canonical_SMILES CCn1ncc2c1[nH+]cc(c2NC1CCOCC1)c1nnc(o1)Cc1sc(nc1C)C

InChI 1/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25)/p+1/fC21H26N7O2S/h22,25H/q+1

InChI_3D 1S/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25)/p+1

AuxInfo 1/1/N:19,17,18,21,12,13,14,15,20,2,1,6,11,16,3,4,7,10,5,8,9,22,23,24,28,26,25,27,30,29,31/E:(5,6)(7,8)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;d3s4;;d6;s3;s4;;;;;s12;s13;s12s13;s6;s11;;s7s10;s19;s2d8;d1;s6d11;d9;d10s25;s8s21s23;s5s16;s9s10;s14s15;s7s11;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s28;s22;/rC:2.6938,-1.3184,0;;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-4.9386,-.7796,0;-4.4385,-1.6456,0;1.736,0,0;-.8653,-1.507,0;-2.4488,-1.8482,0;-6.0217,-1.9868,0;3.3679,-3.55,0;1.7378,-4.144,0;3.7121,-4.4944,0;2.0819,-5.0885,0;2.3825,-3.3796,0;-4.5333,.1345,0;-6.887,-2.4881,0;3.3119,2.2131,0;-3.4436,-1.7469,0;3.0029,1.262,0;.868,.5079,0;3.2858,-.5036,0;-5.9176,-.9906,0;-.9696,-2.5031,0;-1.9487,-2.7141,0;2.6938,.311,0;.8674,-2.5037,0;-1.784,-1.1006,0;3.0708,-5.2684,0;-5.1031,-2.3931,0;2.8483,-1.7939,0;-.4337,.2487,0;3.3667,-3.05,0;3.8602,-3.4625,0;1.3046,-4.3938,0;1.417,-3.7605,0;4.1445,-4.2434,0;4.0351,-4.876,0;2.0802,-5.5885,0;1.5894,-5.1745,0;2.5529,-2.9095,0;-4.9904,.3372,0;-4.0762,-.0681,0;-4.3306,.5916,0;-6.6364,-2.9207,0;-7.1377,-2.0554,0;-7.3196,-2.7387,0;2.8364,2.3676,0;3.7874,2.0586,0;3.4664,2.6886,0;-3.393,-1.2495,0;-3.4943,-2.2443,0;3.4784,1.1075,0;2.5273,1.4166,0;.4343,-2.7535,0;.868,1.0079,0;

Duplicates DB12542_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12542_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12542_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12542_p7.sdf

Formula	C₂₁H₂₆N₇O₂S
MW	440.54
InChIKey	AWDJJMXJUOHGLC-JCYCFDAANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	61
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3.8
logP	3.2483
PSA	133.27
MR	120.345
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	207.54032
PM7_Total_Energy_ev	-4991.91298
PM7_Electronic_Energy_ev	-46990.55582
PM7_Dipole_Debye	13.75119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.41
PM7_LUMO_Energy_ev	-5.042
PM7_COSMO_Area_square_ang	402.66
PM7_COSMO_Volue_cubic_ang	518.82
PM7_Electron_Affinity_ev	5.042
PM7_Ionization_Energy_ev	11.41
PM7_Energy_Gap_ev	6.368
PM7_Global_Hardness_ev	3.184
PM7_Global_Softness_ev	0.314070351758794
PM7_Chemical_Potential_ev	-8.226
PM7_Electronigativity_ev	8.226
PM7_Back_Donation_Energy_ev	-0.796
PM7_Electrophilicity_ev	10.626111180904523
OPENEYE_Name	5-[5-[(2,4-dimethylthiazol-5-yl)methyl]-1,3,4-oxadiazol-2-yl]-1-ethyl-~{N}-tetrahydropyran-4-yl-pyrazolo[3,4-b]pyridin-7-ium-4-amine
SMILES	c1c2c(c(c[nH+]c2n(n1)CC)c3nnc(o3)Cc4c(nc(s4)C)C)NC5CCOCC5
Canonical_SMILES	CCn1ncc2c1[nH+]cc(c2NC1CCOCC1)c1nnc(o1)Cc1sc(nc1C)C
InChI	1/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25)/p+1/fC21H26N7O2S/h22,25H/q+1
InChI_3D	1S/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25)/p+1
AuxInfo	1/1/N:19,17,18,21,12,13,14,15,20,2,1,6,11,16,3,4,7,10,5,8,9,22,23,24,28,26,25,27,30,29,31/E:(5,6)(7,8)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCCN+NNNNNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;d2;d3s4;;d6;s3;s4;;;;;s12;s13;s12s13;s6;s11;;s7s10;s19;s2d8;d1;s6d11;d9;d10s25;s8s21s23;s5s16;s9s10;s14s15;s7s11;s1;s2;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s28;s22;/rC:2.6938,-1.3184,0;;1.736,-1.0071,0;0,-1.0058,0;.868,-1.5037,0;-4.9386,-.7796,0;-4.4385,-1.6456,0;1.736,0,0;-.8653,-1.507,0;-2.4488,-1.8482,0;-6.0217,-1.9868,0;3.3679,-3.55,0;1.7378,-4.144,0;3.7121,-4.4944,0;2.0819,-5.0885,0;2.3825,-3.3796,0;-4.5333,.1345,0;-6.887,-2.4881,0;3.3119,2.2131,0;-3.4436,-1.7469,0;3.0029,1.262,0;.868,.5079,0;3.2858,-.5036,0;-5.9176,-.9906,0;-.9696,-2.5031,0;-1.9487,-2.7141,0;2.6938,.311,0;.8674,-2.5037,0;-1.784,-1.1006,0;3.0708,-5.2684,0;-5.1031,-2.3931,0;2.8483,-1.7939,0;-.4337,.2487,0;3.3667,-3.05,0;3.8602,-3.4625,0;1.3046,-4.3938,0;1.417,-3.7605,0;4.1445,-4.2434,0;4.0351,-4.876,0;2.0802,-5.5885,0;1.5894,-5.1745,0;2.5529,-2.9095,0;-4.9904,.3372,0;-4.0762,-.0681,0;-4.3306,.5916,0;-6.6364,-2.9207,0;-7.1377,-2.0554,0;-7.3196,-2.7387,0;2.8364,2.3676,0;3.7874,2.0586,0;3.4664,2.6886,0;-3.393,-1.2495,0;-3.4943,-2.2443,0;3.4784,1.1075,0;2.5273,1.4166,0;.4343,-2.7535,0;.868,1.0079,0;
Duplicates	DB12542_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12542_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12542_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12542_p7.sdf