CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183708 (98491)

Formula C₁₄H₁₆N₂O₄

MW 276.29

InChIKey LOCLOKMMEJAJNR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 0.6996

PSA 64.68

MR 76.719

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.59115

PM7_Total_Energy_ev -3488.61271

PM7_Electronic_Energy_ev -23775.31039

PM7_Dipole_Debye 5.91637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.92

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 288.46

PM7_COSMO_Volue_cubic_ang 316.88

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 8.92

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -4.589

PM7_Electronigativity_ev 4.589

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 2.4311845993996766

OPENEYE_Name 5-methyl-3-(2-morpholino-2-oxo-ethyl)-1,3-benzoxazol-2-one

SMILES c1cc2c(cc1C)n(c(=O)o2)CC(=O)N3CCOCC3

Canonical_SMILES Cc1ccc2c(c1)n(CC(=O)N1CCOCC1)c(=O)o2

InChI 1/C14H16N2O4/c1-10-2-3-12-11(8-10)16(14(18)20-12)9-13(17)15-4-6-19-7-5-15/h2-3,8H,4-7,9H2,1H3

InChI_3D 1S/C14H16N2O4/c1-10-2-3-12-11(8-10)16(14(18)20-12)9-13(17)15-4-6-19-7-5-15/h2-3,8H,4-7,9H2,1H3

AuxInfo 1/0/N:13,1,2,9,10,11,12,3,14,4,5,6,8,7,16,15,18,17,20,19/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s9;s10;s4;s8;s5s7s14;s8s9s10;d7;d8;s6s7;s11s12;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;3.3117,-2.2146,0;4.9569,-1.6775,0;4.5961,-3.3746,0;5.9401,-1.8866,0;5.5793,-3.5836,0;-.8653,-.5013,0;3.0028,-1.2636,0;2.6938,-.3125,0;4.2899,-2.4226,0;4.2858,.5024,0;2.6426,-2.9578,0;2.6938,1.3169,0;6.2563,-2.8407,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.5324,-1.4134,0;5.1438,-1.2138,0;4.5781,-3.8743,0;4.1008,-3.4432,0;5.9566,-1.3868,0;6.435,-1.8151,0;6.0023,-3.8503,0;5.3911,-4.0469,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;2.5272,-1.4181,0;3.4783,-1.1091,0;

Duplicates ChEBI183708

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183708.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183708.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183708.sdf

Formula	C₁₄H₁₆N₂O₄
MW	276.29
InChIKey	LOCLOKMMEJAJNR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	0.6996
PSA	64.68
MR	76.719
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.59115
PM7_Total_Energy_ev	-3488.61271
PM7_Electronic_Energy_ev	-23775.31039
PM7_Dipole_Debye	5.91637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.92
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	288.46
PM7_COSMO_Volue_cubic_ang	316.88
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	8.92
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-4.589
PM7_Electronigativity_ev	4.589
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	2.4311845993996766
OPENEYE_Name	5-methyl-3-(2-morpholino-2-oxo-ethyl)-1,3-benzoxazol-2-one
SMILES	c1cc2c(cc1C)n(c(=O)o2)CC(=O)N3CCOCC3
Canonical_SMILES	Cc1ccc2c(c1)n(CC(=O)N1CCOCC1)c(=O)o2
InChI	1/C14H16N2O4/c1-10-2-3-12-11(8-10)16(14(18)20-12)9-13(17)15-4-6-19-7-5-15/h2-3,8H,4-7,9H2,1H3
InChI_3D	1S/C14H16N2O4/c1-10-2-3-12-11(8-10)16(14(18)20-12)9-13(17)15-4-6-19-7-5-15/h2-3,8H,4-7,9H2,1H3
AuxInfo	1/0/N:13,1,2,9,10,11,12,3,14,4,5,6,8,7,16,15,18,17,20,19/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s3;s2d5;;;;;s9;s10;s4;s8;s5s7s14;s8s9s10;d7;d8;s6s7;s11s12;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;/rC:0,1.0058,0;.868,1.5138,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;3.3117,-2.2146,0;4.9569,-1.6775,0;4.5961,-3.3746,0;5.9401,-1.8866,0;5.5793,-3.5836,0;-.8653,-.5013,0;3.0028,-1.2636,0;2.6938,-.3125,0;4.2899,-2.4226,0;4.2858,.5024,0;2.6426,-2.9578,0;2.6938,1.3169,0;6.2563,-2.8407,0;-.4337,1.2545,0;.868,2.0138,0;.8677,-.9978,0;4.5324,-1.4134,0;5.1438,-1.2138,0;4.5781,-3.8743,0;4.1008,-3.4432,0;5.9566,-1.3868,0;6.435,-1.8151,0;6.0023,-3.8503,0;5.3911,-4.0469,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;2.5272,-1.4181,0;3.4783,-1.1091,0;
Duplicates	ChEBI183708
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183708.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183708.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183708.sdf