CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107016_s0_t1 (7451)

Formula C₁₅H₁₆NO₄

MW 274.3

InChIKey FNBQDPNRZQTMNS-BSPKRLJVNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 2

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 1.83

logP 2.0546

PSA 75.63

MR 73.1725

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -185.25997

PM7_Total_Energy_ev -3428.04635

PM7_Electronic_Energy_ev -23903.63001

PM7_Dipole_Debye 4.89699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.884

PM7_LUMO_Energy_ev 3.272

PM7_COSMO_Area_square_ang 289.77

PM7_COSMO_Volue_cubic_ang 329.21

PM7_Electron_Affinity_ev -3.272

PM7_Ionization_Energy_ev 4.884

PM7_Energy_Gap_ev 8.156

PM7_Global_Hardness_ev 4.078

PM7_Global_Softness_ev 0.24521824423737126

PM7_Chemical_Potential_ev -0.806

PM7_Electronigativity_ev 0.806

PM7_Back_Donation_Energy_ev -1.0195

PM7_Electrophilicity_ev 0.07965129965669446

OPENEYE_Name (2~{S})-2-methyl-2-(methylcarbamoyl)-5-oxo-4-[(1~{R})-1-phenylethyl]furan-3-olate

SMILES c1ccc(cc1)C(C2=C(C(OC2=O)(C(=O)NC)C)[O-])C

Canonical_SMILES CNC(=O)[C@@]1(C)OC(=O)C(=C1O)[C@@H](c1ccccc1)C

InChI 1/C15H17NO4/c1-9(10-7-5-4-6-8-10)11-12(17)15(2,14(19)16-3)20-13(11)18/h4-9,17H,1-3H3,(H,16,19)/p-1/fC15H16NO4/h17h,16H/q-1

InChI_3D 1S/C15H17NO4/c1-9(10-7-5-4-6-8-10)11-12(17)15(2,14(19)16-3)20-13(11)18/h4-9,17H,1-3H3,(H,16,19)/t9-,15+/m1/s1

AuxInfo 1/1/N:13,12,14,1,2,3,4,5,15,6,7,9,8,10,11,16,17,20,18,19/E:(5,6)(7,8)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;;s9s10;s11;;;s6s7s13;s10s14;s9;d10;s8s11;d8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:-2.8031,-3.8476,0;-3.2113,-2.9346,0;-1.809,-3.9563,0;-2.6194,-2.1222,0;-1.2171,-3.1438,0;-1.6193,-2.2227,0;;-.3065,.9518,0;1.0015,0,0;1.8142,1.8173,0;1.3133,.9518,0;2.9108,.2372,0;-1.3971,-.2194,0;1.8161,3.5493,0;-.5888,-.8082,0;1.3151,2.6838,0;1.5883,-.8097,0;2.8142,1.8162,0;.5008,1.5426,0;-1.2577,1.2604,0;-3.0976,-4.2517,0;-3.7086,-2.8824,0;-1.6069,-4.4136,0;-2.8236,-1.6658,0;-.7201,-3.1982,0;2.7066,-.2192,0;3.1149,.6937,0;3.3672,.0331,0;-1.6915,-.6235,0;-1.1027,.1847,0;-1.8012,.075,0;2.2488,3.2989,0;1.3833,3.7998,0;2.0665,3.9821,0;-.1847,-1.1027,0;.8151,2.6844,0;

Duplicates CHEMBL107016_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107016_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107016_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107016_s0_t1.sdf

Formula	C₁₅H₁₆NO₄
MW	274.3
InChIKey	FNBQDPNRZQTMNS-BSPKRLJVNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	2
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	1.83
logP	2.0546
PSA	75.63
MR	73.1725
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-185.25997
PM7_Total_Energy_ev	-3428.04635
PM7_Electronic_Energy_ev	-23903.63001
PM7_Dipole_Debye	4.89699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.884
PM7_LUMO_Energy_ev	3.272
PM7_COSMO_Area_square_ang	289.77
PM7_COSMO_Volue_cubic_ang	329.21
PM7_Electron_Affinity_ev	-3.272
PM7_Ionization_Energy_ev	4.884
PM7_Energy_Gap_ev	8.156
PM7_Global_Hardness_ev	4.078
PM7_Global_Softness_ev	0.24521824423737126
PM7_Chemical_Potential_ev	-0.806
PM7_Electronigativity_ev	0.806
PM7_Back_Donation_Energy_ev	-1.0195
PM7_Electrophilicity_ev	0.07965129965669446
OPENEYE_Name	(2~{S})-2-methyl-2-(methylcarbamoyl)-5-oxo-4-[(1~{R})-1-phenylethyl]furan-3-olate
SMILES	c1ccc(cc1)C(C2=C(C(OC2=O)(C(=O)NC)C)[O-])C
Canonical_SMILES	CNC(=O)[C@@]1(C)OC(=O)C(=C1O)[C@@H](c1ccccc1)C
InChI	1/C15H17NO4/c1-9(10-7-5-4-6-8-10)11-12(17)15(2,14(19)16-3)20-13(11)18/h4-9,17H,1-3H3,(H,16,19)/p-1/fC15H16NO4/h17h,16H/q-1
InChI_3D	1S/C15H17NO4/c1-9(10-7-5-4-6-8-10)11-12(17)15(2,14(19)16-3)20-13(11)18/h4-9,17H,1-3H3,(H,16,19)/t9-,15+/m1/s1
AuxInfo	1/1/N:13,12,14,1,2,3,4,5,15,6,7,9,8,10,11,16,17,20,18,19/E:(5,6)(7,8)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCNO-OOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;;s9s10;s11;;;s6s7s13;s10s14;s9;d10;s8s11;d8;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;/rC:-2.8031,-3.8476,0;-3.2113,-2.9346,0;-1.809,-3.9563,0;-2.6194,-2.1222,0;-1.2171,-3.1438,0;-1.6193,-2.2227,0;;-.3065,.9518,0;1.0015,0,0;1.8142,1.8173,0;1.3133,.9518,0;2.9108,.2372,0;-1.3971,-.2194,0;1.8161,3.5493,0;-.5888,-.8082,0;1.3151,2.6838,0;1.5883,-.8097,0;2.8142,1.8162,0;.5008,1.5426,0;-1.2577,1.2604,0;-3.0976,-4.2517,0;-3.7086,-2.8824,0;-1.6069,-4.4136,0;-2.8236,-1.6658,0;-.7201,-3.1982,0;2.7066,-.2192,0;3.1149,.6937,0;3.3672,.0331,0;-1.6915,-.6235,0;-1.1027,.1847,0;-1.8012,.075,0;2.2488,3.2989,0;1.3833,3.7998,0;2.0665,3.9821,0;-.1847,-1.1027,0;.8151,2.6844,0;
Duplicates	CHEMBL107016_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107016_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107016_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107016_s0_t1.sdf