CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2989 (957)

Formula C₁₇H₁₅NO₃

MW 281.31

InChIKey VABIMQUXFWWAPI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 4.0258

PSA 44.49

MR 80.359

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.78982

PM7_Total_Energy_ev -3360.4997

PM7_Electronic_Energy_ev -22612.34881

PM7_Dipole_Debye 2.10098

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.371

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 313.55

PM7_COSMO_Volue_cubic_ang 331.95

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 8.371

PM7_Energy_Gap_ev 7.523

PM7_Global_Hardness_ev 3.7615

PM7_Global_Softness_ev 0.2658513890735079

PM7_Chemical_Potential_ev -4.6095

PM7_Electronigativity_ev 4.6095

PM7_Back_Donation_Energy_ev -0.940375

PM7_Electrophilicity_ev 2.824337398644158

OPENEYE_Name 5-(3,4-dimethoxyphenyl)-2-phenyl-oxazole

SMILES c1ccc(cc1)c2ncc(o2)c3ccc(c(c3)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1cnc(o1)c1ccccc1

InChI 1/C17H15NO3/c1-19-14-9-8-13(10-15(14)20-2)16-11-18-17(21-16)12-6-4-3-5-7-12/h3-11H,1-2H3

InChI_3D 1S/C17H15NO3/c1-19-14-9-8-13(10-15(14)20-2)16-11-18-17(21-16)12-6-4-3-5-7-12/h3-11H,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,20,21,19/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s7;s8d12;d9s11;s10;;;s9d15;s14s15;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;-1.4674,2.2383,0;-2.4172,2.5511,0;-2.0054,.5887,0;;2.2646,1.2597,0;-1.2577,1.2606,0;-3.165,1.8793,0;-2.9628,.8947,0;-.3065,.9519,0;1.3131,.9519,0;-4.3188,3.1711,0;-3.4998,-.752,0;1.0014,0,0;.5007,1.5426,0;-4.1148,2.1922,0;-3.7067,.2264,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-1.0955,2.5725,0;-2.52,3.0405,0;-1.9005,.0999,0;-.2944,-.4041,0;-3.8293,3.2731,0;-4.8082,3.0691,0;-4.4207,3.6606,0;-3.0106,-.6486,0;-3.989,-.8554,0;-3.3964,-1.2412,0;

Duplicates ChEBI2989

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2989.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2989.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2989.sdf

Formula	C₁₇H₁₅NO₃
MW	281.31
InChIKey	VABIMQUXFWWAPI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	4.0258
PSA	44.49
MR	80.359
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.78982
PM7_Total_Energy_ev	-3360.4997
PM7_Electronic_Energy_ev	-22612.34881
PM7_Dipole_Debye	2.10098
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.371
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	313.55
PM7_COSMO_Volue_cubic_ang	331.95
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	8.371
PM7_Energy_Gap_ev	7.523
PM7_Global_Hardness_ev	3.7615
PM7_Global_Softness_ev	0.2658513890735079
PM7_Chemical_Potential_ev	-4.6095
PM7_Electronigativity_ev	4.6095
PM7_Back_Donation_Energy_ev	-0.940375
PM7_Electrophilicity_ev	2.824337398644158
OPENEYE_Name	5-(3,4-dimethoxyphenyl)-2-phenyl-oxazole
SMILES	c1ccc(cc1)c2ncc(o2)c3ccc(c(c3)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1cnc(o1)c1ccccc1
InChI	1/C17H15NO3/c1-19-14-9-8-13(10-15(14)20-2)16-11-18-17(21-16)12-6-4-3-5-7-12/h3-11H,1-2H3
InChI_3D	1S/C17H15NO3/c1-19-14-9-8-13(10-15(14)20-2)16-11-18-17(21-16)12-6-4-3-5-7-12/h3-11H,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,18,20,21,19/E:(4,5)(6,7)/rA:36nCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d4s5;s6d8;s7;s8d12;d9s11;s10;;;s9d15;s14s15;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s16;s17;s17;s17;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;-1.4674,2.2383,0;-2.4172,2.5511,0;-2.0054,.5887,0;;2.2646,1.2597,0;-1.2577,1.2606,0;-3.165,1.8793,0;-2.9628,.8947,0;-.3065,.9519,0;1.3131,.9519,0;-4.3188,3.1711,0;-3.4998,-.752,0;1.0014,0,0;.5007,1.5426,0;-4.1148,2.1922,0;-3.7067,.2264,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-1.0955,2.5725,0;-2.52,3.0405,0;-1.9005,.0999,0;-.2944,-.4041,0;-3.8293,3.2731,0;-4.8082,3.0691,0;-4.4207,3.6606,0;-3.0106,-.6486,0;-3.989,-.8554,0;-3.3964,-1.2412,0;
Duplicates	ChEBI2989
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2989.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2989.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002750-0000002999/ChEBI2989.sdf