CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08590_t0 (8206)

Formula C₂₂H₂₄N₄O₆

MW 440.45

InChIKey CEAYRKIZESVQSN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 4.0183

PSA 143.11

MR 118.887

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.239

PM7_Total_Energy_ev -5539.11772

PM7_Electronic_Energy_ev -45388.06592

PM7_Dipole_Debye 5.81789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev -1.658

PM7_COSMO_Area_square_ang 451.4

PM7_COSMO_Volue_cubic_ang 518.38

PM7_Electron_Affinity_ev 1.658

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -5.313

PM7_Electronigativity_ev 5.313

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 3.861555266757866

OPENEYE_Name [1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate

SMILES c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2nc3cc(ccc3n2CCCO)OC(=O)C(C)(C)C

Canonical_SMILES OCCCn1c(NC(=O)c2cccc(c2)[N](=O)O)nc2c1ccc(c2)OC(=O)C(C)(C)C

InChI 1/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)/f/h24H

InChI_3D 1S/C22H25N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,30,31)(H,23,24,28)

AuxInfo 1/1/N:16,17,18,1,19,2,4,5,3,20,21,6,7,8,11,12,9,10,14,15,13,22,23,25,24,26,31,28,29,27,30,32/E:(1,2,3)(30,31)/F:m/E:m/CRV:26.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s7;s3d9;d4s6;s5d7;;s8;;;;;;s19;s19;s15s16s17s18;s9d13;s10s13s20;s13s14;s11;s26;d14;d15;d26;s21;s12s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s31;/rC:7.2872,-2.2391,0;6.2872,-2.2348,0;.868,.5079,0;7.791,-1.3692,0;;6.2897,-.4997,0;.868,-1.5037,0;5.7859,-1.3695,0;1.736,-1.0071,0;1.736,0,0;7.2948,-.4951,0;0,-1.0058,0;3.2858,-.5036,0;4.7859,-1.3695,0;-1.732,-1.0082,0;-3.0986,-.6441,0;-2.0962,-2.3748,0;-3.4627,-2.0107,0;3.3119,2.2131,0;3.0029,1.262,0;3.621,3.1641,0;-2.5974,-1.5094,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;7.796,.3702,0;8.796,.3688,0;4.2859,-2.2356,0;-1.7335,-.0082,0;7.2972,1.2369,0;3.93,4.1152,0;-.8653,-1.507,0;7.536,-2.6728,0;6.0366,-2.6674,0;.868,1.0079,0;8.291,-1.3714,0;-.4337,.2487,0;6.039,-.067,0;.8677,-2.0037,0;-2.6659,-.3935,0;-3.5312,-.8947,0;-3.3492,-.2115,0;-2.5288,-2.6254,0;-1.6635,-2.1242,0;-1.8456,-2.8074,0;-3.7133,-1.578,0;-3.2121,-2.4433,0;-3.8954,-2.2613,0;2.8364,2.3676,0;3.7874,2.0586,0;3.4784,1.1075,0;2.5273,1.4166,0;3.1454,3.3187,0;4.0965,3.0096,0;4.5358,-.0705,0;3.5954,4.4868,0;

Duplicates DB08590_t0;DB08590_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08590_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08590_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08590_t0.sdf

Formula	C₂₂H₂₄N₄O₆
MW	440.45
InChIKey	CEAYRKIZESVQSN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	4.0183
PSA	143.11
MR	118.887
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.239
PM7_Total_Energy_ev	-5539.11772
PM7_Electronic_Energy_ev	-45388.06592
PM7_Dipole_Debye	5.81789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	-1.658
PM7_COSMO_Area_square_ang	451.4
PM7_COSMO_Volue_cubic_ang	518.38
PM7_Electron_Affinity_ev	1.658
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-5.313
PM7_Electronigativity_ev	5.313
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	3.861555266757866
OPENEYE_Name	[1-(3-hydroxypropyl)-2-[(3-nitrobenzoyl)amino]benzimidazol-5-yl] 2,2-dimethylpropanoate
SMILES	c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2nc3cc(ccc3n2CCCO)OC(=O)C(C)(C)C
Canonical_SMILES	OCCCn1c(NC(=O)c2cccc(c2)[N](=O)O)nc2c1ccc(c2)OC(=O)C(C)(C)C
InChI	1/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)/f/h24H
InChI_3D	1S/C22H25N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,30,31)(H,23,24,28)
AuxInfo	1/1/N:16,17,18,1,19,2,4,5,3,20,21,6,7,8,11,12,9,10,14,15,13,22,23,25,24,26,31,28,29,27,30,32/E:(1,2,3)(30,31)/F:m/E:m/CRV:26.5/rA:56nCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s7;s3d9;d4s6;s5d7;;s8;;;;;;s19;s19;s15s16s17s18;s9d13;s10s13s20;s13s14;s11;s26;d14;d15;d26;s21;s12s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s25;s31;/rC:7.2872,-2.2391,0;6.2872,-2.2348,0;.868,.5079,0;7.791,-1.3692,0;;6.2897,-.4997,0;.868,-1.5037,0;5.7859,-1.3695,0;1.736,-1.0071,0;1.736,0,0;7.2948,-.4951,0;0,-1.0058,0;3.2858,-.5036,0;4.7859,-1.3695,0;-1.732,-1.0082,0;-3.0986,-.6441,0;-2.0962,-2.3748,0;-3.4627,-2.0107,0;3.3119,2.2131,0;3.0029,1.262,0;3.621,3.1641,0;-2.5974,-1.5094,0;2.6938,-1.3184,0;2.6938,.311,0;4.2858,-.5035,0;7.796,.3702,0;8.796,.3688,0;4.2859,-2.2356,0;-1.7335,-.0082,0;7.2972,1.2369,0;3.93,4.1152,0;-.8653,-1.507,0;7.536,-2.6728,0;6.0366,-2.6674,0;.868,1.0079,0;8.291,-1.3714,0;-.4337,.2487,0;6.039,-.067,0;.8677,-2.0037,0;-2.6659,-.3935,0;-3.5312,-.8947,0;-3.3492,-.2115,0;-2.5288,-2.6254,0;-1.6635,-2.1242,0;-1.8456,-2.8074,0;-3.7133,-1.578,0;-3.2121,-2.4433,0;-3.8954,-2.2613,0;2.8364,2.3676,0;3.7874,2.0586,0;3.4784,1.1075,0;2.5273,1.4166,0;3.1454,3.3187,0;4.0965,3.0096,0;4.5358,-.0705,0;3.5954,4.4868,0;
Duplicates	DB08590_t0;DB08590_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08590_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08590_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08590_t0.sdf