CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05223_p7_t0 (5372)

Formula C₂₀H₃₁N₄O₂

MW 359.49

InChIKey JHDKZFFAIZKUCU-AYFPQCEMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 2.2131

PSA 71.59

MR 107.2

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.87311

PM7_Total_Energy_ev -4202.20707

PM7_Electronic_Energy_ev -34306.12635

PM7_Dipole_Debye 26.23921

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.847

PM7_LUMO_Energy_ev -4.18

PM7_COSMO_Area_square_ang 423.93

PM7_COSMO_Volue_cubic_ang 470.58

PM7_Electron_Affinity_ev 4.18

PM7_Ionization_Energy_ev 10.847

PM7_Energy_Gap_ev 6.667

PM7_Global_Hardness_ev 3.3335

PM7_Global_Softness_ev 0.2999850007499625

PM7_Chemical_Potential_ev -7.5135

PM7_Electronigativity_ev 7.5135

PM7_Back_Donation_Energy_ev -0.833375

PM7_Electrophilicity_ev 8.467478963551823

OPENEYE_Name 2-[2-butyl-5-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]benzimidazol-1-yl]ethyl-diethyl-ammonium

SMILES c1cc2c(cc1C=CC(=O)NO)nc(n2CC[NH+](CC)CC)CCCC

Canonical_SMILES CCCCc1nc2c(n1CC[NH+](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)/p+1/fC20H31N4O2/h22-23H/q+1

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)/p+1/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:57nCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;1.7189,3.7822,0;4.2391,5.0662,0;4.2858,-.5035,0;5.2859,-1.5035,0;5.2858,-.5035,0;3.0029,1.262,0;2.6699,3.4732,0;3.93,4.1152,0;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;1.5643,3.3067,0;1.8734,4.2578,0;1.2433,3.9368,0;4.7146,4.9117,0;3.7635,5.2208,0;4.3936,5.5418,0;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;2.8244,3.9487,0;2.5154,2.9977,0;3.4545,4.2697,0;4.4055,3.9607,0;2.8364,2.3676,0;3.7874,2.0586,0;-1.2945,-4.2576,0;-2.5925,-5.0094,0;4.0965,3.0096,0;

Duplicates DB05223_p7_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p7_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p7_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p7_t0.sdf

Formula	C₂₀H₃₁N₄O₂
MW	359.49
InChIKey	JHDKZFFAIZKUCU-AYFPQCEMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	2.2131
PSA	71.59
MR	107.2
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.87311
PM7_Total_Energy_ev	-4202.20707
PM7_Electronic_Energy_ev	-34306.12635
PM7_Dipole_Debye	26.23921
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.847
PM7_LUMO_Energy_ev	-4.18
PM7_COSMO_Area_square_ang	423.93
PM7_COSMO_Volue_cubic_ang	470.58
PM7_Electron_Affinity_ev	4.18
PM7_Ionization_Energy_ev	10.847
PM7_Energy_Gap_ev	6.667
PM7_Global_Hardness_ev	3.3335
PM7_Global_Softness_ev	0.2999850007499625
PM7_Chemical_Potential_ev	-7.5135
PM7_Electronigativity_ev	7.5135
PM7_Back_Donation_Energy_ev	-0.833375
PM7_Electrophilicity_ev	8.467478963551823
OPENEYE_Name	2-[2-butyl-5-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]benzimidazol-1-yl]ethyl-diethyl-ammonium
SMILES	c1cc2c(cc1C=CC(=O)NO)nc(n2CC[NH+](CC)CC)CCCC
Canonical_SMILES	CCCCc1nc2c(n1CC[NH+](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)/p+1/fC20H31N4O2/h22-23H/q+1
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)/p+1/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:57nCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s24;/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;1.7189,3.7822,0;4.2391,5.0662,0;4.2858,-.5035,0;5.2859,-1.5035,0;5.2858,-.5035,0;3.0029,1.262,0;2.6699,3.4732,0;3.93,4.1152,0;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;1.5643,3.3067,0;1.8734,4.2578,0;1.2433,3.9368,0;4.7146,4.9117,0;3.7635,5.2208,0;4.3936,5.5418,0;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;2.8244,3.9487,0;2.5154,2.9977,0;3.4545,4.2697,0;4.4055,3.9607,0;2.8364,2.3676,0;3.7874,2.0586,0;-1.2945,-4.2576,0;-2.5925,-5.0094,0;4.0965,3.0096,0;
Duplicates	DB05223_p7_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p7_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p7_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p7_t0.sdf