CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183495 (98312)

Formula C₁₄H₁₇NO₄

MW 263.29

InChIKey XMOXXXKZJFISPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 2

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 2.55

logP 2.5027

PSA 61.56

MR 72.533

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.77882

PM7_Total_Energy_ev -3315.83419

PM7_Electronic_Energy_ev -22480.12339

PM7_Dipole_Debye 2.44953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.333

PM7_LUMO_Energy_ev -0.943

PM7_COSMO_Area_square_ang 286.02

PM7_COSMO_Volue_cubic_ang 312.81

PM7_Electron_Affinity_ev 0.943

PM7_Ionization_Energy_ev 9.333

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -5.138

PM7_Electronigativity_ev 5.138

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 3.1464891537544695

OPENEYE_Name 2-~{tert}-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one

SMILES c1c2c(cc(c1OC)OC)nc(oc2=O)C(C)(C)C

Canonical_SMILES COc1cc2nc(oc(=O)c2cc1OC)C(C)(C)C

InChI 1/C14H17NO4/c1-14(2,3)13-15-9-7-11(18-5)10(17-4)6-8(9)12(16)19-13/h6-7H,1-5H3

InChI_3D 1S/C14H17NO4/c1-14(2,3)13-15-9-7-11(18-5)10(17-4)6-8(9)12(16)19-13/h6-7H,1-5H3

AuxInfo 1/0/N:9,10,11,12,13,1,2,3,4,5,6,7,8,14,15,16,18,19,17/E:(1,2,3)/rA:36nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;;;;s8s9s10s11;s4d8;d7;s7s8;s5s12;s6s13;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;1.7371,-1.0056,0;;0,-1.0056,0;2.6012,.5067,0;3.4748,-1.0033,0;3.8407,-2.3694,0;4.8409,-.6374,0;5.2068,-2.0034,0;-1.732,-.0051,0;-.8638,-2.5069,0;4.3408,-1.5034,0;2.6038,-1.5045,0;2.5985,1.5067,0;3.4735,.0023,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0079,0;.8677,-2.0033,0;3.4077,-2.1193,0;4.2737,-2.6194,0;3.5907,-2.8023,0;5.2738,-.8874,0;4.4079,-.3873,0;5.0909,-.2044,0;5.4568,-1.5704,0;4.9567,-2.4364,0;5.6398,-2.2535,0;-1.4808,-.4374,0;-1.9833,.4272,0;-2.1643,-.2564,0;-1.3638,-2.5076,0;-.3638,-2.5061,0;-.8631,-3.0069,0;

Duplicates ChEBI183495

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183495.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183495.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183495.sdf

Formula	C₁₄H₁₇NO₄
MW	263.29
InChIKey	XMOXXXKZJFISPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	2
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	2.55
logP	2.5027
PSA	61.56
MR	72.533
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.77882
PM7_Total_Energy_ev	-3315.83419
PM7_Electronic_Energy_ev	-22480.12339
PM7_Dipole_Debye	2.44953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.333
PM7_LUMO_Energy_ev	-0.943
PM7_COSMO_Area_square_ang	286.02
PM7_COSMO_Volue_cubic_ang	312.81
PM7_Electron_Affinity_ev	0.943
PM7_Ionization_Energy_ev	9.333
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-5.138
PM7_Electronigativity_ev	5.138
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	3.1464891537544695
OPENEYE_Name	2-~{tert}-butyl-6,7-dimethoxy-3,1-benzoxazin-4-one
SMILES	c1c2c(cc(c1OC)OC)nc(oc2=O)C(C)(C)C
Canonical_SMILES	COc1cc2nc(oc(=O)c2cc1OC)C(C)(C)C
InChI	1/C14H17NO4/c1-14(2,3)13-15-9-7-11(18-5)10(17-4)6-8(9)12(16)19-13/h6-7H,1-5H3
InChI_3D	1S/C14H17NO4/c1-14(2,3)13-15-9-7-11(18-5)10(17-4)6-8(9)12(16)19-13/h6-7H,1-5H3
AuxInfo	1/0/N:9,10,11,12,13,1,2,3,4,5,6,7,8,14,15,16,18,19,17/E:(1,2,3)/rA:36nCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2s3;s1;s2d5;s3;;;;;;;s8s9s10s11;s4d8;d7;s7s8;s5s12;s6s13;s1;s2;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:.8679,.5079,0;.8679,-1.5033,0;1.7358,0,0;1.7371,-1.0056,0;;0,-1.0056,0;2.6012,.5067,0;3.4748,-1.0033,0;3.8407,-2.3694,0;4.8409,-.6374,0;5.2068,-2.0034,0;-1.732,-.0051,0;-.8638,-2.5069,0;4.3408,-1.5034,0;2.6038,-1.5045,0;2.5985,1.5067,0;3.4735,.0023,0;-.8675,.4975,0;-.8653,-1.5069,0;.8679,1.0079,0;.8677,-2.0033,0;3.4077,-2.1193,0;4.2737,-2.6194,0;3.5907,-2.8023,0;5.2738,-.8874,0;4.4079,-.3873,0;5.0909,-.2044,0;5.4568,-1.5704,0;4.9567,-2.4364,0;5.6398,-2.2535,0;-1.4808,-.4374,0;-1.9833,.4272,0;-2.1643,-.2564,0;-1.3638,-2.5076,0;-.3638,-2.5061,0;-.8631,-3.0069,0;
Duplicates	ChEBI183495
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183495.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183495.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183495.sdf