CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03537_p0_t1 (3815)

Formula C₁₄H₁₅N₃O₅

MW 305.29

InChIKey HHWHYRKVRXRFPQ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.28

logP -2.8622

PSA 143.19

MR 79.6314

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.48546

PM7_Total_Energy_ev -3955.52217

PM7_Electronic_Energy_ev -27044.22306

PM7_Dipole_Debye 11.99919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -1.368

PM7_COSMO_Area_square_ang 309.05

PM7_COSMO_Volue_cubic_ang 338.78

PM7_Electron_Affinity_ev 1.368

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 7.575

PM7_Global_Hardness_ev 3.7875

PM7_Global_Softness_ev 0.264026402640264

PM7_Chemical_Potential_ev -5.1555

PM7_Electronigativity_ev 5.1555

PM7_Back_Donation_Energy_ev -0.946875

PM7_Electrophilicity_ev 3.5088026732673265

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

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

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

InChI 1/C14H15N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-5,16,18-19H,6-7,15H2,(H,20,21)/f/h15H

InChI_3D 1S/C14H15N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-5,16,18-19H,6-7,15H2,(H,20,21)/p+1/b11-5-,13-10-

AuxInfo 1/1/N:1,2,3,4,10,14,13,5,6,11,7,12,9,8,17,15,16,22,21,18,20,19/E:(1,2)(3,4)(20,21)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;w9;;s11;s12;s7s9;s8s9s14;s11;s12;d8;d12;s6;s13;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s17;s17;s17;s21;s22;/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;1.0014,0,0;.5007,1.5426,0;2.4738,2.2375,0;-.3691,4.0413,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.0375,-4.4741,0;3.7491,-.0806,0;-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;1.2948,-.4048,0;2.9627,2.1329,0;1.9848,2.3421,0;2.5784,2.7265,0;.743,-4.8782,0;3.6445,-.5695,0;

Duplicates DB03537_p0_t1;DB03537_p7_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p0_t1.sdf

Formula	C₁₄H₁₅N₃O₅
MW	305.29
InChIKey	HHWHYRKVRXRFPQ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.28
logP	-2.8622
PSA	143.19
MR	79.6314
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.48546
PM7_Total_Energy_ev	-3955.52217
PM7_Electronic_Energy_ev	-27044.22306
PM7_Dipole_Debye	11.99919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-1.368
PM7_COSMO_Area_square_ang	309.05
PM7_COSMO_Volue_cubic_ang	338.78
PM7_Electron_Affinity_ev	1.368
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	7.575
PM7_Global_Hardness_ev	3.7875
PM7_Global_Softness_ev	0.264026402640264
PM7_Chemical_Potential_ev	-5.1555
PM7_Electronigativity_ev	5.1555
PM7_Back_Donation_Energy_ev	-0.946875
PM7_Electrophilicity_ev	3.5088026732673265
OPENEYE_Name	2-[(2~{Z},4~{Z})-2-(1-azaniumyl-2-hydroxy-ethylidene)-4-[(4-hydroxyphenyl)methylene]-5-oxo-imidazolidin-1-yl]acetate
SMILES	c1cc(ccc1C=c2c(=O)n(c(=C(CO)[NH3+])[nH]2)CC(=O)[O-])O
Canonical_SMILES	OC/C(=c/1[nH]/c(=Cc2ccc(cc2)O)/c(=O)n1CC(=O)O)/[NH3+]
InChI	1/C14H15N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-5,16,18-19H,6-7,15H2,(H,20,21)/f/h15H
InChI_3D	1S/C14H15N3O5/c15-10(7-18)13-16-11(14(22)17(13)6-12(20)21)5-8-1-3-9(19)4-2-8/h1-5,16,18-19H,6-7,15H2,(H,20,21)/p+1/b11-5-,13-10-
AuxInfo	1/1/N:1,2,3,4,10,14,13,5,6,11,7,12,9,8,17,15,16,22,21,18,20,19/E:(1,2)(3,4)(20,21)/F:m/E:m/rA:37nCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;;s5w7;w9;;s11;s12;s7s9;s8s9s14;s11;s12;d8;d12;s6;s13;s1;s2;s3;s4;s10;s13;s13;s14;s14;s15;s17;s17;s17;s21;s22;/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;1.0014,0,0;.5007,1.5426,0;2.4738,2.2375,0;-.3691,4.0413,0;-1.2577,1.2606,0;1.3629,4.0439,0;1.0375,-4.4741,0;3.7491,-.0806,0;-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;1.2948,-.4048,0;2.9627,2.1329,0;1.9848,2.3421,0;2.5784,2.7265,0;.743,-4.8782,0;3.6445,-.5695,0;
Duplicates	DB03537_p0_t1;DB03537_p7_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03537_p0_t1.sdf