CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05223_p0_t1 (5371)

Formula C₂₀H₃₁N₄O₂

MW 359.49

InChIKey BEWNKQHGEQTYBO-WGDNSSRZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 2.5292

PSA 68.76

MR 108.089

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 145.24042

PM7_Total_Energy_ev -4201.63495

PM7_Electronic_Energy_ev -35917.17196

PM7_Dipole_Debye 18.56023

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.525

PM7_LUMO_Energy_ev -3.942

PM7_COSMO_Area_square_ang 403.15

PM7_COSMO_Volue_cubic_ang 477.78

PM7_Electron_Affinity_ev 3.942

PM7_Ionization_Energy_ev 11.525

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -7.7335

PM7_Electronigativity_ev 7.7335

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 7.886986977449558

OPENEYE_Name 2-[2-butyl-5-(3-nitroso-3-oxo-propyl)benzimidazol-1-yl]ethyl-diethyl-ammonium

SMILES c1cc2c(cc1CCC(=O)N=O)nc(n2CC[NH+](CC)CC)CCCC

Canonical_SMILES CCCCc1nc2c(n1CC[NH+](CC)CC)ccc(c2)CCC(=O)N=O

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/h9,11,15H,4-8,10,12-14H2,1-3H3/p+1/fC20H31N4O2/h23H/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/h9,11,15H,4-8,10,12-14H2,1-3H3/p+1

AuxInfo 1/1/N:9,10,11,15,18,19,16,13,1,12,2,14,20,17,3,4,5,6,7,8,21,22,24,23,25,26/E:(2,3)(5,6)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;s4;s7;s8s12;s9;s13s15;;s10;s11;s17;s5d7;s8;s6s7s17;s18s19s20;d8;d22;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;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;-2.596,-2.5094,0;5.2859,-2.5035,0;1.7189,3.7822,0;4.2391,5.0662,0;-.8653,-1.507,0;4.2858,-.5035,0;-1.7306,-2.0082,0;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;-2.5946,-3.5094,0;2.6938,.311,0;3.621,3.1641,0;-3.4627,-2.0107,0;-3.4599,-4.0107,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;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;-.6147,-1.9397,0;-1.1159,-1.0744,0;4.2858,-.0035,0;4.2858,-1.0035,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;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;4.0965,3.0096,0;

Duplicates DB05223_p0_t1;DB05223_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p0_t1.sdf

Formula	C₂₀H₃₁N₄O₂
MW	359.49
InChIKey	BEWNKQHGEQTYBO-WGDNSSRZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	2.5292
PSA	68.76
MR	108.089
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	145.24042
PM7_Total_Energy_ev	-4201.63495
PM7_Electronic_Energy_ev	-35917.17196
PM7_Dipole_Debye	18.56023
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.525
PM7_LUMO_Energy_ev	-3.942
PM7_COSMO_Area_square_ang	403.15
PM7_COSMO_Volue_cubic_ang	477.78
PM7_Electron_Affinity_ev	3.942
PM7_Ionization_Energy_ev	11.525
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-7.7335
PM7_Electronigativity_ev	7.7335
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	7.886986977449558
OPENEYE_Name	2-[2-butyl-5-(3-nitroso-3-oxo-propyl)benzimidazol-1-yl]ethyl-diethyl-ammonium
SMILES	c1cc2c(cc1CCC(=O)N=O)nc(n2CC[NH+](CC)CC)CCCC
Canonical_SMILES	CCCCc1nc2c(n1CC[NH+](CC)CC)ccc(c2)CCC(=O)N=O
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/h9,11,15H,4-8,10,12-14H2,1-3H3/p+1/fC20H31N4O2/h23H/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/h9,11,15H,4-8,10,12-14H2,1-3H3/p+1
AuxInfo	1/1/N:9,10,11,15,18,19,16,13,1,12,2,14,20,17,3,4,5,6,7,8,21,22,24,23,25,26/E:(2,3)(5,6)/F:m/E:m/rA:57nCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;;s4;s7;s8s12;s9;s13s15;;s10;s11;s17;s5d7;s8;s6s7s17;s18s19s20;d8;d22;s1;s2;s3;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;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;-2.596,-2.5094,0;5.2859,-2.5035,0;1.7189,3.7822,0;4.2391,5.0662,0;-.8653,-1.507,0;4.2858,-.5035,0;-1.7306,-2.0082,0;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;-2.5946,-3.5094,0;2.6938,.311,0;3.621,3.1641,0;-3.4627,-2.0107,0;-3.4599,-4.0107,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;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;-.6147,-1.9397,0;-1.1159,-1.0744,0;4.2858,-.0035,0;4.2858,-1.0035,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;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;4.0965,3.0096,0;
Duplicates	DB05223_p0_t1;DB05223_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05223_p0_t1.sdf