CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4966 (2084)

Formula C₁₄H₁₇NO₃

MW 247.29

InChIKey WKWYNAMJWDRHBP-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 2.5916

PSA 47.56

MR 69.6327

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.85403

PM7_Total_Energy_ev -3020.41215

PM7_Electronic_Energy_ev -18876.21383

PM7_Dipole_Debye 3.63309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -0.698

PM7_COSMO_Area_square_ang 290.57

PM7_COSMO_Volue_cubic_ang 307.43

PM7_Electron_Affinity_ev 0.698

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 8.246

PM7_Global_Hardness_ev 4.123

PM7_Global_Softness_ev 0.2425418384671356

PM7_Chemical_Potential_ev -4.821

PM7_Electronigativity_ev 4.821

PM7_Back_Donation_Energy_ev -1.03075

PM7_Electrophilicity_ev 2.818583676934271

OPENEYE_Name (~{E})-3-(1,3-benzodioxol-5-yl)-~{N}-isobutyl-prop-2-enamide

SMILES c1cc2c(cc1C=CC(=O)NCC(C)C)OCO2

Canonical_SMILES CC(CNC(=O)/C=C/c1ccc2c(c1)OCO2)C

InChI 1/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)/b6-4+

AuxInfo 1/1/N:11,12,1,7,2,8,3,13,10,14,4,5,6,9,15,16,17,18/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s11s12s13;s9s13;d9;s5s10;s6s10;s1;s2;s3;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.7292,-3.0082,0;3.2858,-.5036,0;-2.9573,-5.876,0;-4.3238,-5.5119,0;-2.5932,-4.5094,0;-3.4585,-5.0107,0;-1.7278,-4.0082,0;-2.596,-2.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.2987,-1.2576,0;-.4306,-2.7564,0;3.6573,-.169,0;3.6574,-.8382,0;-3.3899,-6.1266,0;-2.7067,-6.3086,0;-2.5246,-5.6254,0;-4.0732,-5.9445,0;-4.5744,-5.0792,0;-4.7565,-5.7625,0;-2.3426,-4.9421,0;-2.8438,-4.0768,0;-3.7091,-4.578,0;-1.2945,-4.2576,0;

Duplicates ChEBI4966

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4966.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4966.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4966.sdf

Formula	C₁₄H₁₇NO₃
MW	247.29
InChIKey	WKWYNAMJWDRHBP-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	2.5916
PSA	47.56
MR	69.6327
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.85403
PM7_Total_Energy_ev	-3020.41215
PM7_Electronic_Energy_ev	-18876.21383
PM7_Dipole_Debye	3.63309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-0.698
PM7_COSMO_Area_square_ang	290.57
PM7_COSMO_Volue_cubic_ang	307.43
PM7_Electron_Affinity_ev	0.698
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	8.246
PM7_Global_Hardness_ev	4.123
PM7_Global_Softness_ev	0.2425418384671356
PM7_Chemical_Potential_ev	-4.821
PM7_Electronigativity_ev	4.821
PM7_Back_Donation_Energy_ev	-1.03075
PM7_Electrophilicity_ev	2.818583676934271
OPENEYE_Name	(~{E})-3-(1,3-benzodioxol-5-yl)-~{N}-isobutyl-prop-2-enamide
SMILES	c1cc2c(cc1C=CC(=O)NCC(C)C)OCO2
Canonical_SMILES	CC(CNC(=O)/C=C/c1ccc2c(c1)OCO2)C
InChI	1/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H17NO3/c1-10(2)8-15-14(16)6-4-11-3-5-12-13(7-11)18-9-17-12/h3-7,10H,8-9H2,1-2H3,(H,15,16)/b6-4+
AuxInfo	1/1/N:11,12,1,7,2,8,3,13,10,14,4,5,6,9,15,16,17,18/E:(1,2)/F:m/E:m/rA:35nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;;;s11s12s13;s9s13;d9;s5s10;s6s10;s1;s2;s3;s7;s8;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s15;/rC:;.868,.5079,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.8653,-1.507,0;-.8639,-2.507,0;-1.7292,-3.0082,0;3.2858,-.5036,0;-2.9573,-5.876,0;-4.3238,-5.5119,0;-2.5932,-4.5094,0;-3.4585,-5.0107,0;-1.7278,-4.0082,0;-2.596,-2.5094,0;2.6938,.311,0;2.6938,-1.3184,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-1.2987,-1.2576,0;-.4306,-2.7564,0;3.6573,-.169,0;3.6574,-.8382,0;-3.3899,-6.1266,0;-2.7067,-6.3086,0;-2.5246,-5.6254,0;-4.0732,-5.9445,0;-4.5744,-5.0792,0;-4.7565,-5.7625,0;-2.3426,-4.9421,0;-2.8438,-4.0768,0;-3.7091,-4.578,0;-1.2945,-4.2576,0;
Duplicates	ChEBI4966
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4966.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4966.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4966.sdf