CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191393_s0_p0 (105215)

Formula C₁₆H₁₈NO₅

MW 304.32

InChIKey OYPJESQPVLJHAA-KLAORZGONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP 1.5567

PSA 76.07

MR 83.8548

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.16086

PM7_Total_Energy_ev -3870.8463

PM7_Electronic_Energy_ev -25895.27842

PM7_Dipole_Debye 12.98606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.974

PM7_LUMO_Energy_ev 1.378

PM7_COSMO_Area_square_ang 334.19

PM7_COSMO_Volue_cubic_ang 363.37

PM7_Electron_Affinity_ev -1.378

PM7_Ionization_Energy_ev 4.974

PM7_Energy_Gap_ev 6.352

PM7_Global_Hardness_ev 3.176

PM7_Global_Softness_ev 0.3148614609571788

PM7_Chemical_Potential_ev -1.798

PM7_Electronigativity_ev 1.798

PM7_Back_Donation_Energy_ev -0.794

PM7_Electrophilicity_ev 0.5089426952141058

OPENEYE_Name (2~{S})-1-[(~{E})-3-(3,5-dimethoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)prop-1-enyl]pyrrolidine-2-carboxylate

SMILES C1=C(C(=O)C(=CC1=CC=CN2CCCC2C(=O)[O-])OC)OC

Canonical_SMILES COC1=C/C(=C/C=C/N2CCC[C@H]2C(=O)O)/C=C(C1=O)OC

InChI 1/C16H19NO5/c1-21-13-9-11(10-14(22-2)15(13)18)5-3-7-17-8-4-6-12(17)16(19)20/h3,5,7,9-10,12H,4,6,8H2,1-2H3,(H,19,20)/p-1/fC16H18NO5/q-1

InChI_3D 1S/C16H19NO5/c1-21-13-9-11(10-14(22-2)15(13)18)5-3-7-17-8-4-6-12(17)16(19)20/h3,5,7,9-10,12H,4,6,8H2,1-2H3,(H,19,20)/b7-3+/t12-/m0/s1

AuxInfo 1/1/N:15,16,8,11,7,12,9,13,1,2,5,14,3,4,6,10,17,19,18,20,21,22/E:(1,2)(9,10)(13,14)(19,20)(21,22)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNO-OOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3s4;d5;s7;w8;;;s11;s11;s10s12;;;s9s13s14;s10;d6;d10;s3s15;s4s16;s1;s2;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.0997,4.0361,0;-1.2345,5.54,0;-2.971,4.5374,0;-2.1058,6.0412,0;-1.2358,4.5399,0;-2.9784,5.5425,0;-.369,4.0413,0;-.3675,3.0413,0;.4993,2.5426,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.8303,3.0335,0;-2.9696,7.5425,0;.5008,1.5426,0;3.7208,.8236,0;-3.8452,6.0412,0;3.0136,-.7575,0;-3.8347,4.0335,0;-2.1043,7.0412,0;-2.0982,3.5361,0;-.8015,5.79,0;.0636,4.2919,0;-.8001,2.7906,0;.9319,2.7933,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-3.3303,3.0357,0;-4.3303,3.0313,0;-3.828,2.5335,0;-3.2203,7.1098,0;-2.719,7.9751,0;-3.4023,7.7931,0;

Duplicates ChEBI191393_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191393_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191393_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191393_s0_p0.sdf

Formula	C₁₆H₁₈NO₅
MW	304.32
InChIKey	OYPJESQPVLJHAA-KLAORZGONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	1.5567
PSA	76.07
MR	83.8548
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.16086
PM7_Total_Energy_ev	-3870.8463
PM7_Electronic_Energy_ev	-25895.27842
PM7_Dipole_Debye	12.98606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.974
PM7_LUMO_Energy_ev	1.378
PM7_COSMO_Area_square_ang	334.19
PM7_COSMO_Volue_cubic_ang	363.37
PM7_Electron_Affinity_ev	-1.378
PM7_Ionization_Energy_ev	4.974
PM7_Energy_Gap_ev	6.352
PM7_Global_Hardness_ev	3.176
PM7_Global_Softness_ev	0.3148614609571788
PM7_Chemical_Potential_ev	-1.798
PM7_Electronigativity_ev	1.798
PM7_Back_Donation_Energy_ev	-0.794
PM7_Electrophilicity_ev	0.5089426952141058
OPENEYE_Name	(2~{S})-1-[(~{E})-3-(3,5-dimethoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)prop-1-enyl]pyrrolidine-2-carboxylate
SMILES	C1=C(C(=O)C(=CC1=CC=CN2CCCC2C(=O)[O-])OC)OC
Canonical_SMILES	COC1=C/C(=C/C=C/N2CCC[C@H]2C(=O)O)/C=C(C1=O)OC
InChI	1/C16H19NO5/c1-21-13-9-11(10-14(22-2)15(13)18)5-3-7-17-8-4-6-12(17)16(19)20/h3,5,7,9-10,12H,4,6,8H2,1-2H3,(H,19,20)/p-1/fC16H18NO5/q-1
InChI_3D	1S/C16H19NO5/c1-21-13-9-11(10-14(22-2)15(13)18)5-3-7-17-8-4-6-12(17)16(19)20/h3,5,7,9-10,12H,4,6,8H2,1-2H3,(H,19,20)/b7-3+/t12-/m0/s1
AuxInfo	1/1/N:15,16,8,11,7,12,9,13,1,2,5,14,3,4,6,10,17,19,18,20,21,22/E:(1,2)(9,10)(13,14)(19,20)(21,22)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCNO-OOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1s2;s3s4;d5;s7;w8;;;s11;s11;s10s12;;;s9s13s14;s10;d6;d10;s3s15;s4s16;s1;s2;s7;s8;s9;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.0997,4.0361,0;-1.2345,5.54,0;-2.971,4.5374,0;-2.1058,6.0412,0;-1.2358,4.5399,0;-2.9784,5.5425,0;-.369,4.0413,0;-.3675,3.0413,0;.4993,2.5426,0;2.9108,.2372,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-3.8303,3.0335,0;-2.9696,7.5425,0;.5008,1.5426,0;3.7208,.8236,0;-3.8452,6.0412,0;3.0136,-.7575,0;-3.8347,4.0335,0;-2.1043,7.0412,0;-2.0982,3.5361,0;-.8015,5.79,0;.0636,4.2919,0;-.8001,2.7906,0;.9319,2.7933,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-3.3303,3.0357,0;-4.3303,3.0313,0;-3.828,2.5335,0;-3.2203,7.1098,0;-2.719,7.9751,0;-3.4023,7.7931,0;
Duplicates	ChEBI191393_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191393_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191393_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191393_s0_p0.sdf