CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188579_s0 (102884)

Formula C₁₉H₂₀N₂O₄

MW 340.38

InChIKey YLVRONARKAFMLB-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 2.3397

PSA 69.15

MR 97.0907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.86741

PM7_Total_Energy_ev -4154.46578

PM7_Electronic_Energy_ev -32212.42862

PM7_Dipole_Debye 7.25099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 349.07

PM7_COSMO_Volue_cubic_ang 411.3

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 8.329

PM7_Global_Hardness_ev 4.1645

PM7_Global_Softness_ev 0.24012486492976348

PM7_Chemical_Potential_ev -4.7445

PM7_Electronigativity_ev 4.7445

PM7_Back_Donation_Energy_ev -1.041125

PM7_Electrophilicity_ev 2.7026390022811864

OPENEYE_Name (5~{S})-~{N}-benzyl-3-(2,5-dimethoxyphenyl)-4,5-dihydroisoxazole-5-carboxamide

SMILES c1ccc(cc1)CNC(=O)C2CC(=NO2)c3cc(ccc3OC)OC

Canonical_SMILES COc1ccc(c(c1)C1=NO[C@@H](C1)C(=O)NCc1ccccc1)OC

InChI 1/C19H20N2O4/c1-23-14-8-9-17(24-2)15(10-14)16-11-18(25-21-16)19(22)20-12-13-6-4-3-5-7-13/h3-10,18H,11-12H2,1-2H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H20N2O4/c1-23-14-8-9-17(24-2)15(10-14)16-11-18(25-21-16)19(22)20-12-13-6-4-3-5-7-13/h3-10,18H,11-12H2,1-2H3,(H,20,22)/t18-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,15,19,10,11,9,13,12,16,14,21,20,22,24,25,23/E:(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;s13;s14s15;;;s10;d13;s14s19;d14;s16s20;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:-2.3191,6.1541,0;-2.8204,5.2888,0;-1.3191,6.1584,0;-2.3166,4.419,0;-.8152,5.2886,0;2.7577,-2.4386,0;3.1704,-1.522,0;1.1756,-1.7263,0;1.5883,-.8097,0;-1.3114,4.4145,0;1.7624,-2.5361,0;2.5878,-.7029,0;1.0015,0,0;-.8077,1.8171,0;;-.3065,.9518,0;.357,-3.5483,0;3.9932,.3093,0;-.8102,3.5492,0;1.3133,.9518,0;-.309,2.6838,0;-1.8077,1.8157,0;.5008,1.5426,0;1.3519,-3.4479,0;2.9983,.2089,0;-2.5697,6.5868,0;-3.3204,5.2888,0;-1.0703,6.5922,0;-2.5672,3.9863,0;-.3153,5.2908,0;3.0493,-2.8447,0;3.668,-1.4733,0;.6782,-1.7772,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;.3068,-3.0509,0;.4071,-4.0458,0;-.1405,-3.5985,0;4.0434,-.1882,0;3.943,.8068,0;4.4907,.3595,0;-1.2429,3.2985,0;-.3775,3.7998,0;.191,2.6846,0;

Duplicates ChEBI188579_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188579_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188579_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188579_s0.sdf

Formula	C₁₉H₂₀N₂O₄
MW	340.38
InChIKey	YLVRONARKAFMLB-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	2.3397
PSA	69.15
MR	97.0907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.86741
PM7_Total_Energy_ev	-4154.46578
PM7_Electronic_Energy_ev	-32212.42862
PM7_Dipole_Debye	7.25099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	349.07
PM7_COSMO_Volue_cubic_ang	411.3
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	8.329
PM7_Global_Hardness_ev	4.1645
PM7_Global_Softness_ev	0.24012486492976348
PM7_Chemical_Potential_ev	-4.7445
PM7_Electronigativity_ev	4.7445
PM7_Back_Donation_Energy_ev	-1.041125
PM7_Electrophilicity_ev	2.7026390022811864
OPENEYE_Name	(5~{S})-~{N}-benzyl-3-(2,5-dimethoxyphenyl)-4,5-dihydroisoxazole-5-carboxamide
SMILES	c1ccc(cc1)CNC(=O)C2CC(=NO2)c3cc(ccc3OC)OC
Canonical_SMILES	COc1ccc(c(c1)C1=NO[C@@H](C1)C(=O)NCc1ccccc1)OC
InChI	1/C19H20N2O4/c1-23-14-8-9-17(24-2)15(10-14)16-11-18(25-21-16)19(22)20-12-13-6-4-3-5-7-13/h3-10,18H,11-12H2,1-2H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H20N2O4/c1-23-14-8-9-17(24-2)15(10-14)16-11-18(25-21-16)19(22)20-12-13-6-4-3-5-7-13/h3-10,18H,11-12H2,1-2H3,(H,20,22)/t18-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,15,19,10,11,9,13,12,16,14,21,20,22,24,25,23/E:(4,5)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d8;s7d9;s9;;s13;s14s15;;;s10;d13;s14s19;d14;s16s20;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:-2.3191,6.1541,0;-2.8204,5.2888,0;-1.3191,6.1584,0;-2.3166,4.419,0;-.8152,5.2886,0;2.7577,-2.4386,0;3.1704,-1.522,0;1.1756,-1.7263,0;1.5883,-.8097,0;-1.3114,4.4145,0;1.7624,-2.5361,0;2.5878,-.7029,0;1.0015,0,0;-.8077,1.8171,0;;-.3065,.9518,0;.357,-3.5483,0;3.9932,.3093,0;-.8102,3.5492,0;1.3133,.9518,0;-.309,2.6838,0;-1.8077,1.8157,0;.5008,1.5426,0;1.3519,-3.4479,0;2.9983,.2089,0;-2.5697,6.5868,0;-3.3204,5.2888,0;-1.0703,6.5922,0;-2.5672,3.9863,0;-.3153,5.2908,0;3.0493,-2.8447,0;3.668,-1.4733,0;.6782,-1.7772,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;.3068,-3.0509,0;.4071,-4.0458,0;-.1405,-3.5985,0;4.0434,-.1882,0;3.943,.8068,0;4.4907,.3595,0;-1.2429,3.2985,0;-.3775,3.7998,0;.191,2.6846,0;
Duplicates	ChEBI188579_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188579_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188579_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188579_s0.sdf