CompChem-Database: compound details

CompChem-Database: details for selected entry

DB17138 (13367)

Formula C₁₃H₁₄N₂O₃

MW 246.27

InChIKey MAWOOXDYMFRJNN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 2.6037

PSA 79.38

MR 68.294

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.02969

PM7_Total_Energy_ev -3041.83347

PM7_Electronic_Energy_ev -18321.48892

PM7_Dipole_Debye 1.51909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.094

PM7_LUMO_Energy_ev -1.247

PM7_COSMO_Area_square_ang 282.65

PM7_COSMO_Volue_cubic_ang 292.06

PM7_Electron_Affinity_ev 1.247

PM7_Ionization_Energy_ev 9.094

PM7_Energy_Gap_ev 7.847

PM7_Global_Hardness_ev 3.9235

PM7_Global_Softness_ev 0.2548744743213967

PM7_Chemical_Potential_ev -5.1705

PM7_Electronigativity_ev 5.1705

PM7_Back_Donation_Energy_ev -0.980875

PM7_Electrophilicity_ev 3.4069160507200205

OPENEYE_Name 4-[(~{E})-2-(3-propyl-1,2,4-oxadiazol-5-yl)vinyl]benzene-1,2-diol

SMILES c1cc(c(cc1C=Cc2nc(no2)CCC)O)O

Canonical_SMILES CCCc1noc(n1)/C=C/c1ccc(c(c1)O)O

InChI 1/C13H14N2O3/c1-2-3-12-14-13(18-15-12)7-5-9-4-6-10(16)11(17)8-9/h4-8,16-17H,2-3H2,1H3

InChI_3D 1S/C13H14N2O3/c1-2-3-12-14-13(18-15-12)7-5-9-4-6-10(16)11(17)8-9/h4-8,16-17H,2-3H2,1H3/b7-5+

AuxInfo 1/0/N:11,13,12,1,9,2,10,3,4,5,6,8,7,14,15,17,18,16/rA:32nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7w9;;s8;s11s12;d7s8;d8;s7s15;s5;s6;s1;s2;s3;s9;s10;s11;s11;s11;s12;s12;s13;s13;s17;s18;/rC:-4.6971,.2312,0;-5.6496,.5357,0;-4.1641,1.8825,0;-3.9532,.8996,0;-5.8605,1.5186,0;-5.1187,2.1969,0;-1.308,.9518,0;;-3.0021,.591,0;-2.2592,1.2604,0;1.7604,-2.4292,0;.5868,-.8097,0;1.1736,-1.6195,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-6.813,1.823,0;-5.3285,3.1747,0;-4.5922,-.2576,0;-6.0201,.1999,0;-3.7921,2.2166,0;-2.8979,.102,0;-2.3633,1.7495,0;2.1653,-2.1358,0;1.3556,-2.7226,0;2.0538,-2.834,0;.9917,-.5163,0;.1819,-1.1031,0;.7688,-1.9129,0;1.5785,-1.326,0;-7.183,1.4867,0;-5.8043,3.3283,0;

Duplicates DB17138

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17138.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17138.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17138.sdf

Formula	C₁₃H₁₄N₂O₃
MW	246.27
InChIKey	MAWOOXDYMFRJNN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	2.6037
PSA	79.38
MR	68.294
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.02969
PM7_Total_Energy_ev	-3041.83347
PM7_Electronic_Energy_ev	-18321.48892
PM7_Dipole_Debye	1.51909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.094
PM7_LUMO_Energy_ev	-1.247
PM7_COSMO_Area_square_ang	282.65
PM7_COSMO_Volue_cubic_ang	292.06
PM7_Electron_Affinity_ev	1.247
PM7_Ionization_Energy_ev	9.094
PM7_Energy_Gap_ev	7.847
PM7_Global_Hardness_ev	3.9235
PM7_Global_Softness_ev	0.2548744743213967
PM7_Chemical_Potential_ev	-5.1705
PM7_Electronigativity_ev	5.1705
PM7_Back_Donation_Energy_ev	-0.980875
PM7_Electrophilicity_ev	3.4069160507200205
OPENEYE_Name	4-[(~{E})-2-(3-propyl-1,2,4-oxadiazol-5-yl)vinyl]benzene-1,2-diol
SMILES	c1cc(c(cc1C=Cc2nc(no2)CCC)O)O
Canonical_SMILES	CCCc1noc(n1)/C=C/c1ccc(c(c1)O)O
InChI	1/C13H14N2O3/c1-2-3-12-14-13(18-15-12)7-5-9-4-6-10(16)11(17)8-9/h4-8,16-17H,2-3H2,1H3
InChI_3D	1S/C13H14N2O3/c1-2-3-12-14-13(18-15-12)7-5-9-4-6-10(16)11(17)8-9/h4-8,16-17H,2-3H2,1H3/b7-5+
AuxInfo	1/0/N:11,13,12,1,9,2,10,3,4,5,6,8,7,14,15,17,18,16/rA:32nCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;s4;s7w9;;s8;s11s12;d7s8;d8;s7s15;s5;s6;s1;s2;s3;s9;s10;s11;s11;s11;s12;s12;s13;s13;s17;s18;/rC:-4.6971,.2312,0;-5.6496,.5357,0;-4.1641,1.8825,0;-3.9532,.8996,0;-5.8605,1.5186,0;-5.1187,2.1969,0;-1.308,.9518,0;;-3.0021,.591,0;-2.2592,1.2604,0;1.7604,-2.4292,0;.5868,-.8097,0;1.1736,-1.6195,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-6.813,1.823,0;-5.3285,3.1747,0;-4.5922,-.2576,0;-6.0201,.1999,0;-3.7921,2.2166,0;-2.8979,.102,0;-2.3633,1.7495,0;2.1653,-2.1358,0;1.3556,-2.7226,0;2.0538,-2.834,0;.9917,-.5163,0;.1819,-1.1031,0;.7688,-1.9129,0;1.5785,-1.326,0;-7.183,1.4867,0;-5.8043,3.3283,0;
Duplicates	DB17138
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17138.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17138.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/DB17138.sdf