CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05905_p0 (5593)

Formula C₂₆H₃₈N₆O₂

MW 466.63

InChIKey ZQMXTDPQEHZTBG-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.7111

PSA 73.71

MR 145.194

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.19331

PM7_Total_Energy_ev -5413.74309

PM7_Electronic_Energy_ev -51833.70162

PM7_Dipole_Debye 3.8251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.805

PM7_LUMO_Energy_ev -0.631

PM7_COSMO_Area_square_ang 492.31

PM7_COSMO_Volue_cubic_ang 593.68

PM7_Electron_Affinity_ev 0.631

PM7_Ionization_Energy_ev 8.805

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 2.7232106679716175

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

SMILES c1ccc2c(c1)c(nn2C(C)C)C(=O)NC3CC4CCC(C3)N4CCN5CCN(CC5)C(=O)C

Canonical_SMILES CC(=O)N1CCN(CC1)CCN1[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)/f/h27H

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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.2855,-9.1607,0;4.2781,-6.1285,0;5.2741,-6.0385,0;2.9265,-3.5125,0;3.7834,-3.6001,0;-2.4918,-7.6227,0;-1.5566,-9.0838,0;-1.6453,-7.0809,0;-.71,-8.542,0;2.8502,-4.9541,0;4.0167,-4.9576,0;4.2899,-2.4227,0;-4.1735,-8.7008,0;3.9539,1.9588,0;2.0518,2.5769,0;.092,-6.9987,0;.9342,-6.4596,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;-2.4433,-8.6215,0;-.7502,-7.5378,0;1.7765,-5.9205,0;3.9809,-1.4716,0;2.3336,-2.0068,0;-3.2397,-10.1596,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.4515,-6.5974,0;3.8707,-6.4183,0;5.6857,-5.7546,0;5.4441,-6.5087,0;2.4354,-3.6067,0;2.7171,-3.0584,0;4.2596,-3.4478,0;4.2108,-3.8595,0;-2.9795,-7.7329,0;-2.6846,-7.1614,0;-1.2183,-9.4521,0;-1.8608,-9.4806,0;-1.9846,-6.7136,0;-1.3433,-6.6824,0;-.2217,-8.4346,0;-.5186,-9.0039,0;2.399,-4.7387,0;4.4517,-4.7111,0;4.7893,-2.4457,0;-4.4034,-9.1448,0;-3.9436,-8.2568,0;-4.6175,-8.4709,0;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;.3616,-7.4198,0;-.1775,-6.5776,0;.6647,-6.0385,0;1.2038,-6.8807,0;3.1574,2.7434,0;4.3155,-1.1001,0;

Duplicates DB05905_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05905_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05905_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05905_p0.sdf

Formula	C₂₆H₃₈N₆O₂
MW	466.63
InChIKey	ZQMXTDPQEHZTBG-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.7111
PSA	73.71
MR	145.194
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.19331
PM7_Total_Energy_ev	-5413.74309
PM7_Electronic_Energy_ev	-51833.70162
PM7_Dipole_Debye	3.8251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.805
PM7_LUMO_Energy_ev	-0.631
PM7_COSMO_Area_square_ang	492.31
PM7_COSMO_Volue_cubic_ang	593.68
PM7_Electron_Affinity_ev	0.631
PM7_Ionization_Energy_ev	8.805
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	2.7232106679716175
OPENEYE_Name	~{N}-[(1~{S},5~{R})-8-[2-(4-acetylpiperazin-1-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-1-isopropyl-indazole-3-carboxamide
SMILES	c1ccc2c(c1)c(nn2C(C)C)C(=O)NC3CC4CCC(C3)N4CCN5CCN(CC5)C(=O)C
Canonical_SMILES	CC(=O)N1CCN(CC1)CCN1[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)/f/h27H
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)/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:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-3.2855,-9.1607,0;4.2781,-6.1285,0;5.2741,-6.0385,0;2.9265,-3.5125,0;3.7834,-3.6001,0;-2.4918,-7.6227,0;-1.5566,-9.0838,0;-1.6453,-7.0809,0;-.71,-8.542,0;2.8502,-4.9541,0;4.0167,-4.9576,0;4.2899,-2.4227,0;-4.1735,-8.7008,0;3.9539,1.9588,0;2.0518,2.5769,0;.092,-6.9987,0;.9342,-6.4596,0;3.0029,2.2678,0;3.2858,.5022,0;2.6938,1.3168,0;-2.4433,-8.6215,0;-.7502,-7.5378,0;1.7765,-5.9205,0;3.9809,-1.4716,0;2.3336,-2.0068,0;-3.2397,-10.1596,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9979,0;.868,2.0137,0;4.4515,-6.5974,0;3.8707,-6.4183,0;5.6857,-5.7546,0;5.4441,-6.5087,0;2.4354,-3.6067,0;2.7171,-3.0584,0;4.2596,-3.4478,0;4.2108,-3.8595,0;-2.9795,-7.7329,0;-2.6846,-7.1614,0;-1.2183,-9.4521,0;-1.8608,-9.4806,0;-1.9846,-6.7136,0;-1.3433,-6.6824,0;-.2217,-8.4346,0;-.5186,-9.0039,0;2.399,-4.7387,0;4.4517,-4.7111,0;4.7893,-2.4457,0;-4.4034,-9.1448,0;-3.9436,-8.2568,0;-4.6175,-8.4709,0;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;.3616,-7.4198,0;-.1775,-6.5776,0;.6647,-6.0385,0;1.2038,-6.8807,0;3.1574,2.7434,0;4.3155,-1.1001,0;
Duplicates	DB05905_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05905_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05905_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/DB05905_p0.sdf