CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05223_p0_t0 (5370)

Formula C₂₀H₃₀N₄O₂

MW 358.48

InChIKey JHDKZFFAIZKUCU-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 3.6302

PSA 70.39

MR 105.942

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.31704

PM7_Total_Energy_ev -4195.18161

PM7_Electronic_Energy_ev -33893.80772

PM7_Dipole_Debye 7.55129

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 422.8

PM7_COSMO_Volue_cubic_ang 468

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.808

PM7_Electronigativity_ev 4.808

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.7718062350119905

OPENEYE_Name (~{E})-3-[2-butyl-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]prop-2-enehydroxamic acid

SMILES c1cc2c(cc1C=CC(=O)NO)nc(n2CCN(CC)CC)CCCC

Canonical_SMILES CCCCc1nc2c(n1CCN(CC)CC)ccc(c2)/C=C/C(=O)NO

InChI 1/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/f/h22H

InChI_3D 1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+

AuxInfo 1/1/N:11,12,13,15,18,19,16,14,1,8,2,9,20,17,3,4,5,6,7,10,21,23,24,22,25,26/E:(2,3)(5,6)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;w8;s9;;;;s7;s11;s14s15;;s12;s13;s17;s5d7;s6s7s17;s10;s18s19s20;d10;s23;s1;s2;s3;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s26;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.7292,-3.0082,0;5.2859,-2.5035,0;5.5773,3.5799,0;2.2827,4.6505,0;4.2858,-.5035,0;5.2859,-1.5035,0;5.2858,-.5035,0;3.0029,1.262,0;4.5991,3.372,0;2.9518,3.9073,0;3.3119,2.2131,0;2.6938,-1.3184,0;2.6938,.311,0;-1.7278,-4.0082,0;3.621,3.1641,0;-2.596,-2.5094,0;-2.5932,-4.5094,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.2987,-1.2576,0;-.4306,-2.7564,0;5.7859,-2.5035,0;4.7859,-2.5035,0;5.2859,-3.0035,0;5.6812,3.0908,0;5.4733,4.069,0;6.0663,3.6838,0;2.6543,4.985,0;1.9112,4.3159,0;1.9482,5.0221,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7859,-1.5035,0;5.7859,-1.5035,0;5.2858,-.0035,0;5.7858,-.5035,0;2.5273,1.4166,0;3.4784,1.1075,0;4.4952,3.8611,0;4.703,2.8829,0;2.5803,3.5728,0;3.3234,4.2419,0;3.7874,2.0586,0;2.8364,2.3676,0;-1.2945,-4.2576,0;-2.5925,-5.0094,0;

Duplicates DB05223_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p0_t0.sdf

Formula	C₂₀H₃₀N₄O₂
MW	358.48
InChIKey	JHDKZFFAIZKUCU-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	3.6302
PSA	70.39
MR	105.942
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.31704
PM7_Total_Energy_ev	-4195.18161
PM7_Electronic_Energy_ev	-33893.80772
PM7_Dipole_Debye	7.55129
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	422.8
PM7_COSMO_Volue_cubic_ang	468
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.808
PM7_Electronigativity_ev	4.808
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.7718062350119905
OPENEYE_Name	(~{E})-3-[2-butyl-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]prop-2-enehydroxamic acid
SMILES	c1cc2c(cc1C=CC(=O)NO)nc(n2CCN(CC)CC)CCCC
Canonical_SMILES	CCCCc1nc2c(n1CCN(CC)CC)ccc(c2)/C=C/C(=O)NO
InChI	1/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/f/h22H
InChI_3D	1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+
AuxInfo	1/1/N:11,12,13,15,18,19,16,14,1,8,2,9,20,17,3,4,5,6,7,10,21,23,24,22,25,26/E:(2,3)(5,6)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4;w8;s9;;;;s7;s11;s14s15;;s12;s13;s17;s5d7;s6s7s17;s10;s18s19s20;d10;s23;s1;s2;s3;s8;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s23;s26;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,-1.0071,0;1.736,0,0;3.2858,-.5036,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.7292,-3.0082,0;5.2859,-2.5035,0;5.5773,3.5799,0;2.2827,4.6505,0;4.2858,-.5035,0;5.2859,-1.5035,0;5.2858,-.5035,0;3.0029,1.262,0;4.5991,3.372,0;2.9518,3.9073,0;3.3119,2.2131,0;2.6938,-1.3184,0;2.6938,.311,0;-1.7278,-4.0082,0;3.621,3.1641,0;-2.596,-2.5094,0;-2.5932,-4.5094,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.2987,-1.2576,0;-.4306,-2.7564,0;5.7859,-2.5035,0;4.7859,-2.5035,0;5.2859,-3.0035,0;5.6812,3.0908,0;5.4733,4.069,0;6.0663,3.6838,0;2.6543,4.985,0;1.9112,4.3159,0;1.9482,5.0221,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7859,-1.5035,0;5.7859,-1.5035,0;5.2858,-.0035,0;5.7858,-.5035,0;2.5273,1.4166,0;3.4784,1.1075,0;4.4952,3.8611,0;4.703,2.8829,0;2.5803,3.5728,0;3.3234,4.2419,0;3.7874,2.0586,0;2.8364,2.3676,0;-1.2945,-4.2576,0;-2.5925,-5.0094,0;
Duplicates	DB05223_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p0_t0.sdf