CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05905_p7 (5594)

Formula C₂₆H₃₉N₆O₂

MW 467.63

InChIKey ZQMXTDPQEHZTBG-PBXBPJFBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.9253

PSA 74.91

MR 146.157

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.90922

PM7_Total_Energy_ev -5421.11614

PM7_Electronic_Energy_ev -52347.38819

PM7_Dipole_Debye 5.07556

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.825

PM7_LUMO_Energy_ev -3.376

PM7_COSMO_Area_square_ang 494.32

PM7_COSMO_Volue_cubic_ang 596.68

PM7_Electron_Affinity_ev 3.376

PM7_Ionization_Energy_ev 10.825

PM7_Energy_Gap_ev 7.449

PM7_Global_Hardness_ev 3.7245

PM7_Global_Softness_ev 0.26849241508927374

PM7_Chemical_Potential_ev -7.1005

PM7_Electronigativity_ev 7.1005

PM7_Back_Donation_Energy_ev -0.931125

PM7_Electrophilicity_ev 6.768304503960263

OPENEYE_Name ~{N}-[(1~{S},5~{R})-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-1-isopropyl-indazole-3-carboxamide

SMILES c1ccc2c(c1)c(nn2C(C)C)C(=O)NC3CC4CCC(C3)[NH+]4CCN5CCN(CC5)C(=O)C

Canonical_SMILES CC(=O)N1CCN(CC1)CC[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)NC(=O)c1nn(c2c1cccc2)C(C)C

InChI 1/C26H38N6O2/c1-18(2)32-24-7-5-4-6-23(24)25(28-32)26(34)27-20-16-21-8-9-22(17-20)31(21)15-12-29-10-13-30(14-11-29)19(3)33/h4-7,18,20-22H,8-17H2,1-3H3,(H,27,34)/p+1/fC26H39N6O2/h27,31H/q+1

InChI_3D 1S/C26H38N6O2/c1-18(2)32-24-7-5-4-6-23(24)25(28-32)26(34)27-20-16-21-8-9-22(17-20)31(21)15-12-29-10-13-30(14-11-29)19(3)33/h4-7,18,20-22H,8-17H2,1-3H3,(H,27,34)/p+1/t20-,21+,22-

AuxInfo 1/1/N:22,23,21,1,2,3,4,10,11,16,17,24,14,15,25,12,13,26,9,20,18,19,5,6,7,8,32,27,30,29,31,28,34,33/E:(1,2)(8,9)(10,11)(13,14)(16,17)(21,22)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;;s10;;;;;s14;s15;s10s12;s11s13;s12s13;s9;;;;s24;s22s23;d7;s6s26s27;s9s14s15;s16s17s24;s18s19s25;s8s20;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s32;s31;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;10.3061,-9.1425,0;4.83,-5.9491,0;3.9713,-6.4617,0;4.3861,-3.0383,0;3.7443,-3.6128,0;10.1128,-7.4227,0;8.7182,-8.4544,0;9.5151,-6.6146,0;8.1204,-7.6463,0;5.2951,-4.1599,0;4.3533,-4.8482,0;2.6426,-2.9579,0;11.2997,-9.0294,0;3.9539,1.9588,0;2.0518,2.5769,0;7.9212,-5.9186,0;7.3265,-5.1146,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;9.7114,-8.3386,0;8.5159,-6.7225,0;6.7318,-4.3107,0;2.3336,-2.0068,0;3.9809,-1.4716,0;9.9073,-10.0595,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.9653,-6.4305,0;5.33,-5.9442,0;3.4715,-6.4739,0;4.1101,-6.9421,0;4.8388,-2.8259,0;4.2886,-2.5479,0;3.2695,-3.7694,0;3.551,-4.0739,0;10.5292,-7.6995,0;10.4574,-7.0603,0;8.2709,-8.6778,0;8.861,-8.9335,0;9.963,-6.3924,0;9.375,-6.1347,0;7.7024,-7.3719,0;7.7769,-8.0096,0;5.5336,-3.7204,0;3.8565,-4.9045,0;2.252,-3.27,0;11.3563,-9.5262,0;11.2432,-8.5326,0;11.7965,-8.9729,0;3.7994,1.4833,0;4.1084,2.4343,0;4.4294,1.8043,0;2.2063,3.0524,0;1.8973,2.1014,0;1.5763,2.7314,0;7.5192,-6.2159,0;8.3232,-5.6212,0;7.7285,-4.8173,0;6.9245,-5.412,0;3.1574,2.7434,0;1.8445,-1.9028,0;6.9799,-3.8766,0;

Duplicates DB05905_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05905_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05905_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05905_p7.sdf

Formula	C₂₆H₃₉N₆O₂
MW	467.63
InChIKey	ZQMXTDPQEHZTBG-PBXBPJFBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.9253
PSA	74.91
MR	146.157
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.90922
PM7_Total_Energy_ev	-5421.11614
PM7_Electronic_Energy_ev	-52347.38819
PM7_Dipole_Debye	5.07556
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.825
PM7_LUMO_Energy_ev	-3.376
PM7_COSMO_Area_square_ang	494.32
PM7_COSMO_Volue_cubic_ang	596.68
PM7_Electron_Affinity_ev	3.376
PM7_Ionization_Energy_ev	10.825
PM7_Energy_Gap_ev	7.449
PM7_Global_Hardness_ev	3.7245
PM7_Global_Softness_ev	0.26849241508927374
PM7_Chemical_Potential_ev	-7.1005
PM7_Electronigativity_ev	7.1005
PM7_Back_Donation_Energy_ev	-0.931125
PM7_Electrophilicity_ev	6.768304503960263
OPENEYE_Name	~{N}-[(1~{S},5~{R})-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azoniabicyclo[3.2.1]octan-3-yl]-1-isopropyl-indazole-3-carboxamide
SMILES	c1ccc2c(c1)c(nn2C(C)C)C(=O)NC3CC4CCC(C3)[NH+]4CCN5CCN(CC5)C(=O)C
Canonical_SMILES	CC(=O)N1CCN(CC1)CC[N@@H+]1[C@@H]2CC[C@H]1C[C@H](C2)NC(=O)c1nn(c2c1cccc2)C(C)C
InChI	1/C26H38N6O2/c1-18(2)32-24-7-5-4-6-23(24)25(28-32)26(34)27-20-16-21-8-9-22(17-20)31(21)15-12-29-10-13-30(14-11-29)19(3)33/h4-7,18,20-22H,8-17H2,1-3H3,(H,27,34)/p+1/fC26H39N6O2/h27,31H/q+1
InChI_3D	1S/C26H38N6O2/c1-18(2)32-24-7-5-4-6-23(24)25(28-32)26(34)27-20-16-21-8-9-22(17-20)31(21)15-12-29-10-13-30(14-11-29)19(3)33/h4-7,18,20-22H,8-17H2,1-3H3,(H,27,34)/p+1/t20-,21+,22-
AuxInfo	1/1/N:22,23,21,1,2,3,4,10,11,16,17,24,14,15,25,12,13,26,9,20,18,19,5,6,7,8,32,27,30,29,31,28,34,33/E:(1,2)(8,9)(10,11)(13,14)(16,17)(21,22)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s7;;;s10;;;;;s14;s15;s10s12;s11s13;s12s13;s9;;;;s24;s22s23;d7;s6s26s27;s9s14s15;s16s17s24;s18s19s25;s8s20;d8;d9;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s32;s31;/rC:;0,1.0058,0;.868,-.4979,0;.868,1.5137,0;1.736,-.0013,0;1.736,1.0058,0;2.6938,-.3126,0;3.0028,-1.2637,0;10.3061,-9.1425,0;4.83,-5.9491,0;3.9713,-6.4617,0;4.3861,-3.0383,0;3.7443,-3.6128,0;10.1128,-7.4227,0;8.7182,-8.4544,0;9.5151,-6.6146,0;8.1204,-7.6463,0;5.2951,-4.1599,0;4.3533,-4.8482,0;2.6426,-2.9579,0;11.2997,-9.0294,0;3.9539,1.9588,0;2.0518,2.5769,0;7.9212,-5.9186,0;7.3265,-5.1146,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;9.7114,-8.3386,0;8.5159,-6.7225,0;6.7318,-4.3107,0;2.3336,-2.0068,0;3.9809,-1.4716,0;9.9073,-10.0595,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.9653,-6.4305,0;5.33,-5.9442,0;3.4715,-6.4739,0;4.1101,-6.9421,0;4.8388,-2.8259,0;4.2886,-2.5479,0;3.2695,-3.7694,0;3.551,-4.0739,0;10.5292,-7.6995,0;10.4574,-7.0603,0;8.2709,-8.6778,0;8.861,-8.9335,0;9.963,-6.3924,0;9.375,-6.1347,0;7.7024,-7.3719,0;7.7769,-8.0096,0;5.5336,-3.7204,0;3.8565,-4.9045,0;2.252,-3.27,0;11.3563,-9.5262,0;11.2432,-8.5326,0;11.7965,-8.9729,0;3.7994,1.4833,0;4.1084,2.4343,0;4.4294,1.8043,0;2.2063,3.0524,0;1.8973,2.1014,0;1.5763,2.7314,0;7.5192,-6.2159,0;8.3232,-5.6212,0;7.7285,-4.8173,0;6.9245,-5.412,0;3.1574,2.7434,0;1.8445,-1.9028,0;6.9799,-3.8766,0;
Duplicates	DB05905_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05905_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05905_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05905_p7.sdf