CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188119 (2530065)

Formula C₁₄H₁₈N₂O₃

MW 262.31

InChIKey OXVPHEAAZPEJMB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.69

logP 2.7846

PSA 57.26

MR 72.627

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.45479

PM7_Total_Energy_ev -3219.34643

PM7_Electronic_Energy_ev -20728.10862

PM7_Dipole_Debye 4.35282

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -0.321

PM7_COSMO_Area_square_ang 310.02

PM7_COSMO_Volue_cubic_ang 321.07

PM7_Electron_Affinity_ev 0.321

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 8.623

PM7_Global_Hardness_ev 4.3115

PM7_Global_Softness_ev 0.23193784065870346

PM7_Chemical_Potential_ev -4.6325

PM7_Electronigativity_ev 4.6325

PM7_Back_Donation_Energy_ev -1.077875

PM7_Electrophilicity_ev 2.4886995535196568

OPENEYE_Name 5-hexoxy-3-phenyl-1,3,4-oxadiazol-2-one

SMILES c1ccc(cc1)n2c(=O)oc(n2)OCCCCCC

Canonical_SMILES CCCCCCOc1oc(=O)n(n1)c1ccccc1

InChI 1/C14H18N2O3/c1-2-3-4-8-11-18-13-15-16(14(17)19-13)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3

InChI_3D 1S/C14H18N2O3/c1-2-3-4-8-11-18-13-15-16(14(17)19-13)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3

AuxInfo 1/0/N:9,10,11,12,1,2,3,13,4,5,14,6,7,8,15,16,17,19,18/E:(6,7)(9,10)/rA:37nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s10;s11;s12;s13;d7;s6s8s15;d8;s7s8;s7s14;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:3.0745,-3.3894,0;2.0802,-3.4956,0;3.485,-2.4775,0;1.4903,-2.6817,0;2.8952,-1.6636,0;1.8948,-1.7615,0;;1.6198,0,0;-5.4084,-3.708,0;-4.6655,-3.0386,0;-3.9227,-2.3691,0;-3.1798,-1.6997,0;-2.4369,-1.0302,0;-1.6941,-.3608,0;.3065,-.9518,0;1.308,-.9518,0;2.5713,.3077,0;.8073,.5908,0;-.9512,.3086,0;3.3679,-3.7943,0;1.8769,-3.9524,0;3.9824,-2.4266,0;.9931,-2.7348,0;3.1004,-1.2076,0;-5.0737,-4.0794,0;-5.7431,-3.3366,0;-5.7798,-4.0427,0;-5.0002,-2.6671,0;-4.3308,-3.41,0;-4.2574,-1.9977,0;-3.5879,-2.7406,0;-3.5145,-1.3282,0;-2.8451,-2.0711,0;-2.7716,-.6588,0;-2.1022,-1.4017,0;-2.0288,.0106,0;-1.3593,-.7322,0;

Duplicates CHEMBL5188119

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188119.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188119.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188119.sdf

Formula	C₁₄H₁₈N₂O₃
MW	262.31
InChIKey	OXVPHEAAZPEJMB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.69
logP	2.7846
PSA	57.26
MR	72.627
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.45479
PM7_Total_Energy_ev	-3219.34643
PM7_Electronic_Energy_ev	-20728.10862
PM7_Dipole_Debye	4.35282
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-0.321
PM7_COSMO_Area_square_ang	310.02
PM7_COSMO_Volue_cubic_ang	321.07
PM7_Electron_Affinity_ev	0.321
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	8.623
PM7_Global_Hardness_ev	4.3115
PM7_Global_Softness_ev	0.23193784065870346
PM7_Chemical_Potential_ev	-4.6325
PM7_Electronigativity_ev	4.6325
PM7_Back_Donation_Energy_ev	-1.077875
PM7_Electrophilicity_ev	2.4886995535196568
OPENEYE_Name	5-hexoxy-3-phenyl-1,3,4-oxadiazol-2-one
SMILES	c1ccc(cc1)n2c(=O)oc(n2)OCCCCCC
Canonical_SMILES	CCCCCCOc1oc(=O)n(n1)c1ccccc1
InChI	1/C14H18N2O3/c1-2-3-4-8-11-18-13-15-16(14(17)19-13)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChI_3D	1S/C14H18N2O3/c1-2-3-4-8-11-18-13-15-16(14(17)19-13)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
AuxInfo	1/0/N:9,10,11,12,1,2,3,13,4,5,14,6,7,8,15,16,17,19,18/E:(6,7)(9,10)/rA:37nCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s9;s10;s11;s12;s13;d7;s6s8s15;d8;s7s8;s7s14;s1;s2;s3;s4;s5;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:3.0745,-3.3894,0;2.0802,-3.4956,0;3.485,-2.4775,0;1.4903,-2.6817,0;2.8952,-1.6636,0;1.8948,-1.7615,0;;1.6198,0,0;-5.4084,-3.708,0;-4.6655,-3.0386,0;-3.9227,-2.3691,0;-3.1798,-1.6997,0;-2.4369,-1.0302,0;-1.6941,-.3608,0;.3065,-.9518,0;1.308,-.9518,0;2.5713,.3077,0;.8073,.5908,0;-.9512,.3086,0;3.3679,-3.7943,0;1.8769,-3.9524,0;3.9824,-2.4266,0;.9931,-2.7348,0;3.1004,-1.2076,0;-5.0737,-4.0794,0;-5.7431,-3.3366,0;-5.7798,-4.0427,0;-5.0002,-2.6671,0;-4.3308,-3.41,0;-4.2574,-1.9977,0;-3.5879,-2.7406,0;-3.5145,-1.3282,0;-2.8451,-2.0711,0;-2.7716,-.6588,0;-2.1022,-1.4017,0;-2.0288,.0106,0;-1.3593,-.7322,0;
Duplicates	CHEMBL5188119
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188119.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188119.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188119.sdf