CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06909_p7 (6236)

Formula C₂₁H₂₆N₅O₂

MW 380.47

InChIKey QZGJNFBMYYEFGM-MAGGKABXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.27

logP 2.8551

PSA 82.32

MR 109.48

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.1058

PM7_Total_Energy_ev -4444.05937

PM7_Electronic_Energy_ev -39123.34472

PM7_Dipole_Debye 11.13326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.126

PM7_LUMO_Energy_ev -4.862

PM7_COSMO_Area_square_ang 384.95

PM7_COSMO_Volue_cubic_ang 471.12

PM7_Electron_Affinity_ev 4.862

PM7_Ionization_Energy_ev 12.126

PM7_Energy_Gap_ev 7.264

PM7_Global_Hardness_ev 3.632

PM7_Global_Softness_ev 0.2753303964757709

PM7_Chemical_Potential_ev -8.494

PM7_Electronigativity_ev 8.494

PM7_Back_Donation_Energy_ev -0.908

PM7_Electrophilicity_ev 9.932273678414097

OPENEYE_Name ~{N}-benzyl-1-ethyl-4-(tetrahydropyran-4-ylamino)pyrazolo[3,4-b]pyridin-7-ium-5-carboxamide

SMILES c1ccc(cc1)CNC(=O)c2c[nH+]c3c(c2NC4CCOCC4)cnn3CC

Canonical_SMILES CCn1ncc2c1[nH+]cc(c2NC1CCOCC1)C(=O)NCc1ccccc1

InChI 1/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)/p+1/fC21H26N5O2/h22-23,25H/q+1

InChI_3D 1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)/p+1

AuxInfo 1/1/N:19,21,1,2,3,4,5,14,15,16,17,20,7,6,10,18,8,9,11,12,13,22,26,23,25,24,27,28/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6;d7;d4s5;d8s9;s8;s9;;;s14;s15;s14s15;;s10;s19;s7d12;d6;s12s21s23;s11s18;s13s20;d13;s16s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s25;s26;s22;/rC:-5.2023,-3.0183,0;-4.337,-3.5196,0;-5.2066,-2.0183,0;-3.4672,-3.0158,0;-4.3368,-1.5145,0;2.6938,-1.3184,0;;1.736,-1.0071,0;0,-1.0058,0;-3.4627,-2.0107,0;.868,-1.5037,0;1.736,0,0;-.8653,-1.507,0;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;3.3119,2.2131,0;-2.5974,-1.5094,0;3.0029,1.262,0;.868,.5079,0;3.2858,-.5036,0;2.6938,.311,0;.8674,-2.5037,0;-1.732,-1.0082,0;-.8639,-2.507,0;3.0708,-5.2684,0;-5.635,-3.2689,0;-4.3371,-4.0196,0;-5.6404,-1.7695,0;-3.0346,-3.2665,0;-4.339,-1.0145,0;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;2.8364,2.3676,0;3.7874,2.0586,0;3.4664,2.6886,0;-2.3468,-1.9421,0;-2.848,-1.0768,0;3.4784,1.1075,0;2.5273,1.4166,0;.4343,-2.7535,0;-1.7328,-.5082,0;.868,1.0079,0;

Duplicates DB06909_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06909_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06909_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06909_p7.sdf

Formula	C₂₁H₂₆N₅O₂
MW	380.47
InChIKey	QZGJNFBMYYEFGM-MAGGKABXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.27
logP	2.8551
PSA	82.32
MR	109.48
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.1058
PM7_Total_Energy_ev	-4444.05937
PM7_Electronic_Energy_ev	-39123.34472
PM7_Dipole_Debye	11.13326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.126
PM7_LUMO_Energy_ev	-4.862
PM7_COSMO_Area_square_ang	384.95
PM7_COSMO_Volue_cubic_ang	471.12
PM7_Electron_Affinity_ev	4.862
PM7_Ionization_Energy_ev	12.126
PM7_Energy_Gap_ev	7.264
PM7_Global_Hardness_ev	3.632
PM7_Global_Softness_ev	0.2753303964757709
PM7_Chemical_Potential_ev	-8.494
PM7_Electronigativity_ev	8.494
PM7_Back_Donation_Energy_ev	-0.908
PM7_Electrophilicity_ev	9.932273678414097
OPENEYE_Name	~{N}-benzyl-1-ethyl-4-(tetrahydropyran-4-ylamino)pyrazolo[3,4-b]pyridin-7-ium-5-carboxamide
SMILES	c1ccc(cc1)CNC(=O)c2c[nH+]c3c(c2NC4CCOCC4)cnn3CC
Canonical_SMILES	CCn1ncc2c1[nH+]cc(c2NC1CCOCC1)C(=O)NCc1ccccc1
InChI	1/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)/p+1/fC21H26N5O2/h22-23,25H/q+1
InChI_3D	1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)/p+1
AuxInfo	1/1/N:19,21,1,2,3,4,5,14,15,16,17,20,7,6,10,18,8,9,11,12,13,22,26,23,25,24,27,28/E:(4,5)(6,7)(8,9)(10,11)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCN+NNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;s6;d7;d4s5;d8s9;s8;s9;;;s14;s15;s14s15;;s10;s19;s7d12;d6;s12s21s23;s11s18;s13s20;d13;s16s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;s25;s26;s22;/rC:-5.2023,-3.0183,0;-4.337,-3.5196,0;-5.2066,-2.0183,0;-3.4672,-3.0158,0;-4.3368,-1.5145,0;2.6938,-1.3184,0;;1.736,-1.0071,0;0,-1.0058,0;-3.4627,-2.0107,0;.868,-1.5037,0;1.736,0,0;-.8653,-1.507,0;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;3.3119,2.2131,0;-2.5974,-1.5094,0;3.0029,1.262,0;.868,.5079,0;3.2858,-.5036,0;2.6938,.311,0;.8674,-2.5037,0;-1.732,-1.0082,0;-.8639,-2.507,0;3.0708,-5.2684,0;-5.635,-3.2689,0;-4.3371,-4.0196,0;-5.6404,-1.7695,0;-3.0346,-3.2665,0;-4.339,-1.0145,0;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;2.8364,2.3676,0;3.7874,2.0586,0;3.4664,2.6886,0;-2.3468,-1.9421,0;-2.848,-1.0768,0;3.4784,1.1075,0;2.5273,1.4166,0;.4343,-2.7535,0;-1.7328,-.5082,0;.868,1.0079,0;
Duplicates	DB06909_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06909_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06909_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06909_p7.sdf