CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189802 (103943)

Formula C₁₈H₁₇N₃O₅

MW 355.35

InChIKey QTENHWTVRQKWRI-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 2.9642

PSA 95.59

MR 93.8317

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.58451

PM7_Total_Energy_ev -4473.49884

PM7_Electronic_Energy_ev -31676.77719

PM7_Dipole_Debye 6.89495

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev -0.425

PM7_COSMO_Area_square_ang 375.67

PM7_COSMO_Volue_cubic_ang 398.37

PM7_Electron_Affinity_ev 0.425

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 8.14

PM7_Global_Hardness_ev 4.07

PM7_Global_Softness_ev 0.2457002457002457

PM7_Chemical_Potential_ev -4.495

PM7_Electronigativity_ev 4.495

PM7_Back_Donation_Energy_ev -1.0175

PM7_Electrophilicity_ev 2.4821898034398036

OPENEYE_Name benzyl ~{N}-[4-(5-methoxy-2-oxo-1,3,4-oxadiazol-3-yl)-2-methyl-phenyl]carbamate

SMILES c1ccc(cc1)COC(=O)Nc2ccc(cc2C)n3c(=O)oc(n3)OC

Canonical_SMILES COc1nn(c(=O)o1)c1ccc(c(c1)C)NC(=O)OCc1ccccc1

InChI 1/C18H17N3O5/c1-12-10-14(21-18(23)26-17(20-21)24-2)8-9-15(12)19-16(22)25-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H17N3O5/c1-12-10-14(21-18(23)26-17(20-21)24-2)8-9-15(12)19-16(22)25-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,22)

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,7,8,18,10,9,11,12,15,13,14,21,19,20,23,22,25,26,24/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;;;;s10;;s9;d13;s11s14s19;s12s15;d14;d15;s13s14;s13s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s21;/rC:9.2317,-4.4911,0;8.6473,-3.6797,0;8.8265,-5.4054,0;7.6474,-3.7835,0;7.8267,-5.5093,0;2.8892,-1.6553,0;3.479,-2.4692,0;1.4843,-2.6734,0;7.2321,-4.6989,0;2.0742,-3.4874,0;1.8948,-1.7615,0;3.0745,-3.3894,0;;1.6198,0,0;4.656,-4.0958,0;1.6636,-4.3992,0;-1.6941,-.3608,0;6.2374,-4.8022,0;.3065,-.9518,0;1.308,-.9518,0;3.6613,-4.1991,0;2.5713,.3077,0;5.0638,-3.1827,0;.8073,.5908,0;-.9512,.3086,0;5.2428,-4.9055,0;9.7291,-4.4395,0;8.8518,-3.2235,0;9.1205,-5.8098,0;7.3552,-3.3778,0;7.6241,-5.9664,0;3.0924,-1.1985,0;3.9762,-2.4161,0;.9869,-2.7244,0;2.1196,-4.6045,0;1.2077,-4.1939,0;1.4584,-4.8551,0;-1.3593,-.7322,0;-2.0288,.0106,0;-2.0655,-.6955,0;6.1858,-4.3049,0;6.2891,-5.2995,0;3.4574,-4.6557,0;

Duplicates ChEBI189802

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189802.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189802.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189802.sdf

Formula	C₁₈H₁₇N₃O₅
MW	355.35
InChIKey	QTENHWTVRQKWRI-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	2.9642
PSA	95.59
MR	93.8317
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.58451
PM7_Total_Energy_ev	-4473.49884
PM7_Electronic_Energy_ev	-31676.77719
PM7_Dipole_Debye	6.89495
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	-0.425
PM7_COSMO_Area_square_ang	375.67
PM7_COSMO_Volue_cubic_ang	398.37
PM7_Electron_Affinity_ev	0.425
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	8.14
PM7_Global_Hardness_ev	4.07
PM7_Global_Softness_ev	0.2457002457002457
PM7_Chemical_Potential_ev	-4.495
PM7_Electronigativity_ev	4.495
PM7_Back_Donation_Energy_ev	-1.0175
PM7_Electrophilicity_ev	2.4821898034398036
OPENEYE_Name	benzyl ~{N}-[4-(5-methoxy-2-oxo-1,3,4-oxadiazol-3-yl)-2-methyl-phenyl]carbamate
SMILES	c1ccc(cc1)COC(=O)Nc2ccc(cc2C)n3c(=O)oc(n3)OC
Canonical_SMILES	COc1nn(c(=O)o1)c1ccc(c(c1)C)NC(=O)OCc1ccccc1
InChI	1/C18H17N3O5/c1-12-10-14(21-18(23)26-17(20-21)24-2)8-9-15(12)19-16(22)25-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H17N3O5/c1-12-10-14(21-18(23)26-17(20-21)24-2)8-9-15(12)19-16(22)25-11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,22)
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,7,8,18,10,9,11,12,15,13,14,21,19,20,23,22,25,26,24/E:(4,5)(6,7)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s8;s6d8;s7d10;;;;s10;;s9;d13;s11s14s19;s12s15;d14;d15;s13s14;s13s17;s15s18;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;s18;s18;s21;/rC:9.2317,-4.4911,0;8.6473,-3.6797,0;8.8265,-5.4054,0;7.6474,-3.7835,0;7.8267,-5.5093,0;2.8892,-1.6553,0;3.479,-2.4692,0;1.4843,-2.6734,0;7.2321,-4.6989,0;2.0742,-3.4874,0;1.8948,-1.7615,0;3.0745,-3.3894,0;;1.6198,0,0;4.656,-4.0958,0;1.6636,-4.3992,0;-1.6941,-.3608,0;6.2374,-4.8022,0;.3065,-.9518,0;1.308,-.9518,0;3.6613,-4.1991,0;2.5713,.3077,0;5.0638,-3.1827,0;.8073,.5908,0;-.9512,.3086,0;5.2428,-4.9055,0;9.7291,-4.4395,0;8.8518,-3.2235,0;9.1205,-5.8098,0;7.3552,-3.3778,0;7.6241,-5.9664,0;3.0924,-1.1985,0;3.9762,-2.4161,0;.9869,-2.7244,0;2.1196,-4.6045,0;1.2077,-4.1939,0;1.4584,-4.8551,0;-1.3593,-.7322,0;-2.0288,.0106,0;-2.0655,-.6955,0;6.1858,-4.3049,0;6.2891,-5.2995,0;3.4574,-4.6557,0;
Duplicates	ChEBI189802
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189802.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189802.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189802.sdf