CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8209 (3668)

Formula C₁₆H₁₈N₂O₃

MW 286.33

InChIKey DZOVBAVEJYPSLL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.8

logP 1.4854

PSA 64.35

MR 77.3098

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.45314

PM7_Total_Energy_ev -3465.67253

PM7_Electronic_Energy_ev -25084.58109

PM7_Dipole_Debye 5.26884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -0.212

PM7_COSMO_Area_square_ang 302.32

PM7_COSMO_Volue_cubic_ang 348.22

PM7_Electron_Affinity_ev 0.212

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 9.248

PM7_Global_Hardness_ev 4.624

PM7_Global_Softness_ev 0.21626297577854672

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -1.156

PM7_Electrophilicity_ev 2.5288598615916955

OPENEYE_Name (3~{R},4~{R})-3-[(~{R})-hydroxy(phenyl)methyl]-4-[(3-methylimidazol-4-yl)methyl]tetrahydrofuran-2-one

SMILES c1ccc(cc1)C(C2C(=O)OCC2Cc3cncn3C)O

Canonical_SMILES O=C1OC[C@@H]([C@@H]1[C@H](c1ccccc1)O)Cc1cncn1C

InChI 1/C16H18N2O3/c1-18-10-17-8-13(18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14-15,19H,7,9H2,1H3

InChI_3D 1S/C16H18N2O3/c1-18-10-17-8-13(18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14-15,19H,7,9H2,1H3/t12-,14+,15-/m0/s1

AuxInfo 1/0/N:14,1,2,3,4,5,15,6,11,7,8,13,9,12,16,10,17,18,21,19,20/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;s10;s11s12;;s9s13;s8s12;s6d7;s7s9s14;d10;s10s11;s16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s21;/rC:-3.9131,-2.857,0;-4.7812,-2.3605,0;-3.0462,-2.3585,0;-4.7823,-1.3553,0;-3.0473,-1.3533,0;;1.3131,.9519,0;-3.9154,-.8466,0;-.3065,.9519,0;-4.1257,2.8816,0;-2.5145,2.7155,0;-3.9185,1.9034,0;-2.9222,1.8007,0;.4992,2.5426,0;-1.2577,1.2606,0;-3.9165,.1534,0;1.0014,0,0;.5007,1.5426,0;-5.0403,3.2861,0;-3.2621,3.3865,0;-4.9165,.1523,0;-3.9126,-3.357,0;-5.2135,-2.6116,0;-2.6133,-2.6087,0;-5.2163,-1.107,0;-2.6138,-1.1041,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.221,3.1203,0;-2.0814,2.4656,0;-4.4157,1.851,0;-3.0256,1.3115,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.412,.785,0;-1.1034,1.7361,0;-3.4165,.1539,0;-5.167,.585,0;

Duplicates ChEBI8209

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8209.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8209.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8209.sdf

Formula	C₁₆H₁₈N₂O₃
MW	286.33
InChIKey	DZOVBAVEJYPSLL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.8
logP	1.4854
PSA	64.35
MR	77.3098
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.45314
PM7_Total_Energy_ev	-3465.67253
PM7_Electronic_Energy_ev	-25084.58109
PM7_Dipole_Debye	5.26884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-0.212
PM7_COSMO_Area_square_ang	302.32
PM7_COSMO_Volue_cubic_ang	348.22
PM7_Electron_Affinity_ev	0.212
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	9.248
PM7_Global_Hardness_ev	4.624
PM7_Global_Softness_ev	0.21626297577854672
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-1.156
PM7_Electrophilicity_ev	2.5288598615916955
OPENEYE_Name	(3~{R},4~{R})-3-[(~{R})-hydroxy(phenyl)methyl]-4-[(3-methylimidazol-4-yl)methyl]tetrahydrofuran-2-one
SMILES	c1ccc(cc1)C(C2C(=O)OCC2Cc3cncn3C)O
Canonical_SMILES	O=C1OC[C@@H]([C@@H]1[C@H](c1ccccc1)O)Cc1cncn1C
InChI	1/C16H18N2O3/c1-18-10-17-8-13(18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14-15,19H,7,9H2,1H3
InChI_3D	1S/C16H18N2O3/c1-18-10-17-8-13(18)7-12-9-21-16(20)14(12)15(19)11-5-3-2-4-6-11/h2-6,8,10,12,14-15,19H,7,9H2,1H3/t12-,14+,15-/m0/s1
AuxInfo	1/0/N:14,1,2,3,4,5,15,6,11,7,8,13,9,12,16,10,17,18,21,19,20/E:(3,4)(5,6)/rA:39cCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;;;s10;s11s12;;s9s13;s8s12;s6d7;s7s9s14;d10;s10s11;s16;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s13;s14;s14;s14;s15;s15;s16;s21;/rC:-3.9131,-2.857,0;-4.7812,-2.3605,0;-3.0462,-2.3585,0;-4.7823,-1.3553,0;-3.0473,-1.3533,0;;1.3131,.9519,0;-3.9154,-.8466,0;-.3065,.9519,0;-4.1257,2.8816,0;-2.5145,2.7155,0;-3.9185,1.9034,0;-2.9222,1.8007,0;.4992,2.5426,0;-1.2577,1.2606,0;-3.9165,.1534,0;1.0014,0,0;.5007,1.5426,0;-5.0403,3.2861,0;-3.2621,3.3865,0;-4.9165,.1523,0;-3.9126,-3.357,0;-5.2135,-2.6116,0;-2.6133,-2.6087,0;-5.2163,-1.107,0;-2.6138,-1.1041,0;-.2944,-.4041,0;1.7888,1.1058,0;-2.221,3.1203,0;-2.0814,2.4656,0;-4.4157,1.851,0;-3.0256,1.3115,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.412,.785,0;-1.1034,1.7361,0;-3.4165,.1539,0;-5.167,.585,0;
Duplicates	ChEBI8209
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8209.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8209.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/ChEBI8209.sdf