CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04666_p0_t1 (4982)

Formula C₁₇H₂₃N₄O₄

MW 347.39

InChIKey YOIUMNICFJTWQF-HIFZMJPXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.57

logP -2.4423

PSA 150.6

MR 96.8557

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 23.72929

PM7_Total_Energy_ev -4317.79452

PM7_Electronic_Energy_ev -34898.3357

PM7_Dipole_Debye 10.59042

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.395

PM7_LUMO_Energy_ev -3.846

PM7_COSMO_Area_square_ang 346.29

PM7_COSMO_Volue_cubic_ang 406.11

PM7_Electron_Affinity_ev 3.846

PM7_Ionization_Energy_ev 11.395

PM7_Energy_Gap_ev 7.549

PM7_Global_Hardness_ev 3.7745

PM7_Global_Softness_ev 0.26493575307987816

PM7_Chemical_Potential_ev -7.6205

PM7_Electronigativity_ev 7.6205

PM7_Back_Donation_Energy_ev -0.943625

PM7_Electrophilicity_ev 7.692677208901841

OPENEYE_Name 2-[(2~{Z},4~{Z})-2-[1,5-bis(azaniumyl)pentylidene]-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazolidin-1-yl]acetate

SMILES c1cc(ccc1C=c2c(=O)n(c(=C(CCCC[NH3+])[NH3+])[nH]2)CC(=O)[O-])O

Canonical_SMILES [NH3+]CCCC/C(=c/1[nH]/c(=Cc2ccc(cc2)O)/c(=O)n1CC(=O)O)/[NH3+]

InChI 1/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,9,20,22H,1-3,8,10,18-19H2,(H,23,24)/p+1/fC17H23N4O4/h18-19H/q+1

InChI_3D 1S/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,9,20,22H,1-3,8,10,18-19H2,(H,23,24)/p+2/b14-9-,16-13-

AuxInfo 1/1/N:15,16,13,1,2,3,4,17,10,14,5,6,11,7,12,9,8,21,20,18,19,25,22,24,23/E:(4,5)(6,7)(23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNN+N+O-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;w9;;s11;s12;s13;s15;s16;s7s9;s8s9s14;s11;s17;s12;d8;d12;s6;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s25;/rC:-.7746,-2.5289,0;.8114,-1.8253,0;-.3669,-3.4477,0;1.219,-2.7441,0;-.1833,-1.7223,0;.6319,-3.56,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;.4976,3.5426,0;3.0068,.5895,0;.4992,2.5426,0;3.7491,-.0806,0;4.4913,-.7507,0;5.2336,-1.4208,0;1.0014,0,0;.5007,1.5426,0;2.4738,2.2375,0;5.9758,-2.0909,0;-.3691,4.0413,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.0375,-4.4741,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-1.086,-.7553,0;2.6718,.2184,0;3.3419,.9607,0;.9992,2.5434,0;-.0008,2.5418,0;3.414,-.4517,0;4.0841,.2905,0;4.1563,-1.1218,0;4.8264,-.3796,0;4.8985,-1.7919,0;5.5686,-1.0497,0;1.2948,-.4048,0;2.9627,2.1329,0;1.9848,2.3421,0;2.5784,2.7265,0;5.6408,-2.4621,0;6.3109,-1.7198,0;6.347,-2.426,0;.743,-4.8782,0;

Duplicates DB04666_p0_t1;DB04666_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p0_t1.sdf

Formula	C₁₇H₂₃N₄O₄
MW	347.39
InChIKey	YOIUMNICFJTWQF-HIFZMJPXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.57
logP	-2.4423
PSA	150.6
MR	96.8557
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	23.72929
PM7_Total_Energy_ev	-4317.79452
PM7_Electronic_Energy_ev	-34898.3357
PM7_Dipole_Debye	10.59042
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.395
PM7_LUMO_Energy_ev	-3.846
PM7_COSMO_Area_square_ang	346.29
PM7_COSMO_Volue_cubic_ang	406.11
PM7_Electron_Affinity_ev	3.846
PM7_Ionization_Energy_ev	11.395
PM7_Energy_Gap_ev	7.549
PM7_Global_Hardness_ev	3.7745
PM7_Global_Softness_ev	0.26493575307987816
PM7_Chemical_Potential_ev	-7.6205
PM7_Electronigativity_ev	7.6205
PM7_Back_Donation_Energy_ev	-0.943625
PM7_Electrophilicity_ev	7.692677208901841
OPENEYE_Name	2-[(2~{Z},4~{Z})-2-[1,5-bis(azaniumyl)pentylidene]-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazolidin-1-yl]acetate
SMILES	c1cc(ccc1C=c2c(=O)n(c(=C(CCCC[NH3+])[NH3+])[nH]2)CC(=O)[O-])O
Canonical_SMILES	[NH3+]CCCC/C(=c/1[nH]/c(=Cc2ccc(cc2)O)/c(=O)n1CC(=O)O)/[NH3+]
InChI	1/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,9,20,22H,1-3,8,10,18-19H2,(H,23,24)/p+1/fC17H23N4O4/h18-19H/q+1
InChI_3D	1S/C17H22N4O4/c18-8-2-1-3-13(19)16-20-14(17(25)21(16)10-15(23)24)9-11-4-6-12(22)7-5-11/h4-7,9,20,22H,1-3,8,10,18-19H2,(H,23,24)/p+2/b14-9-,16-13-
AuxInfo	1/1/N:15,16,13,1,2,3,4,17,10,14,5,6,11,7,12,9,8,21,20,18,19,25,22,24,23/E:(4,5)(6,7)(23,24)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCNNN+N+O-OOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;w9;;s11;s12;s13;s15;s16;s7s9;s8s9s14;s11;s17;s12;d8;d12;s6;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;s25;/rC:-.7746,-2.5289,0;.8114,-1.8253,0;-.3669,-3.4477,0;1.219,-2.7441,0;-.1833,-1.7223,0;.6319,-3.56,0;;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;.4976,3.5426,0;3.0068,.5895,0;.4992,2.5426,0;3.7491,-.0806,0;4.4913,-.7507,0;5.2336,-1.4208,0;1.0014,0,0;.5007,1.5426,0;2.4738,2.2375,0;5.9758,-2.0909,0;-.3691,4.0413,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.0375,-4.4741,0;-1.2717,-2.4752,0;1.1052,-1.4207,0;-.6625,-3.851,0;1.7164,-2.7956,0;-1.086,-.7553,0;2.6718,.2184,0;3.3419,.9607,0;.9992,2.5434,0;-.0008,2.5418,0;3.414,-.4517,0;4.0841,.2905,0;4.1563,-1.1218,0;4.8264,-.3796,0;4.8985,-1.7919,0;5.5686,-1.0497,0;1.2948,-.4048,0;2.9627,2.1329,0;1.9848,2.3421,0;2.5784,2.7265,0;5.6408,-2.4621,0;6.3109,-1.7198,0;6.347,-2.426,0;.743,-4.8782,0;
Duplicates	DB04666_p0_t1;DB04666_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04666_p0_t1.sdf