CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192626 (106186)

Formula C₁₆H₁₉NO₃

MW 273.33

InChIKey OHIIPCLMYSFBTK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.75

logP 3.8081

PSA 52.33

MR 77.1055

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.31065

PM7_Total_Energy_ev -3292.72535

PM7_Electronic_Energy_ev -22762.67645

PM7_Dipole_Debye 2.15689

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.348

PM7_LUMO_Energy_ev -0.477

PM7_COSMO_Area_square_ang 308.54

PM7_COSMO_Volue_cubic_ang 339.02

PM7_Electron_Affinity_ev 0.477

PM7_Ionization_Energy_ev 9.348

PM7_Energy_Gap_ev 8.871

PM7_Global_Hardness_ev 4.4355

PM7_Global_Softness_ev 0.2254537256228159

PM7_Chemical_Potential_ev -4.9125

PM7_Electronigativity_ev 4.9125

PM7_Back_Donation_Energy_ev -1.108875

PM7_Electrophilicity_ev 2.7203986303686167

OPENEYE_Name (4-~{tert}-butylphenyl) 3,5-dimethylisoxazole-4-carboxylate

SMILES c1cc(ccc1C(C)(C)C)OC(=O)c2c(noc2C)C

Canonical_SMILES O=C(c1c(C)noc1C)Oc1ccc(cc1)C(C)(C)C

InChI 1/C16H19NO3/c1-10-14(11(2)20-17-10)15(18)19-13-8-6-12(7-9-13)16(3,4)5/h6-9H,1-5H3

InChI_3D 1S/C16H19NO3/c1-10-14(11(2)20-17-10)15(18)19-13-8-6-12(7-9-13)16(3,4)5/h6-9H,1-5H3

AuxInfo 1/0/N:11,12,13,14,15,1,2,3,4,8,9,6,7,5,10,16,17,18,20,19/E:(3,4,5)(6,7)(8,9)/rA:39nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s5;s8;s9;;;;s6s13s14s15;d8;d10;s9s17;s7s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-3.7641,-2.2226,0;-2.3618,-3.2443,0;-3.1722,-1.4102,0;-1.7699,-2.4318,0;;-3.3559,-3.1356,0;-2.1721,-1.5107,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;-4.753,-3.355,0;-3.1365,-4.5326,0;-4.5336,-4.752,0;-3.9447,-3.9438,0;1.3133,.9518,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.5832,-.7024,0;-4.2614,-2.1704,0;-2.1597,-3.7016,0;-3.3763,-.9537,0;-1.2728,-2.4862,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-4.4586,-2.9508,0;-5.0474,-3.7591,0;-5.1571,-3.0605,0;-2.8421,-4.1285,0;-3.4309,-4.9368,0;-2.7324,-4.8271,0;-4.9377,-4.4576,0;-4.1295,-5.0465,0;-4.828,-5.1562,0;

Duplicates ChEBI192626

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192626.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192626.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192626.sdf

Formula	C₁₆H₁₉NO₃
MW	273.33
InChIKey	OHIIPCLMYSFBTK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.75
logP	3.8081
PSA	52.33
MR	77.1055
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.31065
PM7_Total_Energy_ev	-3292.72535
PM7_Electronic_Energy_ev	-22762.67645
PM7_Dipole_Debye	2.15689
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.348
PM7_LUMO_Energy_ev	-0.477
PM7_COSMO_Area_square_ang	308.54
PM7_COSMO_Volue_cubic_ang	339.02
PM7_Electron_Affinity_ev	0.477
PM7_Ionization_Energy_ev	9.348
PM7_Energy_Gap_ev	8.871
PM7_Global_Hardness_ev	4.4355
PM7_Global_Softness_ev	0.2254537256228159
PM7_Chemical_Potential_ev	-4.9125
PM7_Electronigativity_ev	4.9125
PM7_Back_Donation_Energy_ev	-1.108875
PM7_Electrophilicity_ev	2.7203986303686167
OPENEYE_Name	(4-~{tert}-butylphenyl) 3,5-dimethylisoxazole-4-carboxylate
SMILES	c1cc(ccc1C(C)(C)C)OC(=O)c2c(noc2C)C
Canonical_SMILES	O=C(c1c(C)noc1C)Oc1ccc(cc1)C(C)(C)C
InChI	1/C16H19NO3/c1-10-14(11(2)20-17-10)15(18)19-13-8-6-12(7-9-13)16(3,4)5/h6-9H,1-5H3
InChI_3D	1S/C16H19NO3/c1-10-14(11(2)20-17-10)15(18)19-13-8-6-12(7-9-13)16(3,4)5/h6-9H,1-5H3
AuxInfo	1/0/N:11,12,13,14,15,1,2,3,4,8,9,6,7,5,10,16,17,18,20,19/E:(3,4,5)(6,7)(8,9)/rA:39nCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;s5;d5;s5;s8;s9;;;;s6s13s14s15;d8;d10;s9s17;s7s10;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-3.7641,-2.2226,0;-2.3618,-3.2443,0;-3.1722,-1.4102,0;-1.7699,-2.4318,0;;-3.3559,-3.1356,0;-2.1721,-1.5107,0;1.0015,0,0;-.3065,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;-4.753,-3.355,0;-3.1365,-4.5326,0;-4.5336,-4.752,0;-3.9447,-3.9438,0;1.3133,.9518,0;-.1833,-1.7223,0;.5008,1.5426,0;-1.5832,-.7024,0;-4.2614,-2.1704,0;-2.1597,-3.7016,0;-3.3763,-.9537,0;-1.2728,-2.4862,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-4.4586,-2.9508,0;-5.0474,-3.7591,0;-5.1571,-3.0605,0;-2.8421,-4.1285,0;-3.4309,-4.9368,0;-2.7324,-4.8271,0;-4.9377,-4.4576,0;-4.1295,-5.0465,0;-4.828,-5.1562,0;
Duplicates	ChEBI192626
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192626.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192626.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192626.sdf