CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192592 (106148)

Formula C₁₅H₁₅NO₄

MW 273.29

InChIKey NVWWYVKOQDKIOB-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.24

logP 2.9929

PSA 60.7

MR 73.7242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.94099

PM7_Total_Energy_ev -3411.63166

PM7_Electronic_Energy_ev -22187.53839

PM7_Dipole_Debye 3.81875

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.275

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 294.35

PM7_COSMO_Volue_cubic_ang 309.08

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 8.275

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.186

PM7_Electronigativity_ev 4.186

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.142650525800929

OPENEYE_Name ~{N}-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-furan-3-carboxamide

SMILES c1cc2c(cc1NC(=O)c3cc(oc3C)C)OCCO2

Canonical_SMILES Cc1oc(c(c1)C(=O)Nc1ccc2c(c1)OCCO2)C

InChI 1/C15H15NO4/c1-9-7-12(10(2)20-9)15(17)16-11-3-4-13-14(8-11)19-6-5-18-13/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C15H15NO4/c1-9-7-12(10(2)20-9)15(17)16-11-3-4-13-14(8-11)19-6-5-18-13/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)

AuxInfo 1/1/N:14,15,1,2,12,13,3,4,9,10,6,5,7,8,11,16,17,19,20,18/F:m/rA:35nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d4;s2;s4d7;d3;d5;s5;;s12;s9;s10;s6s11;d11;s9s10;s7s12;s8s13;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;.8679,.5078,0;-2.6442,-2.601,0;.8679,-1.5035,0;-1.7292,-3.0082,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-3.3112,-3.346,0;-1.8313,-4.0045,0;-.8639,-2.5069,0;3.4735,.0022,0;3.4748,-1.0035,0;-4.3057,-3.2413,0;-1.0871,-4.6724,0;-.8653,-1.5069,0;.0028,-3.0057,0;-2.8138,-4.214,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;.8679,1.0078,0;-2.7489,-2.1121,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-4.2533,-2.744,0;-4.358,-3.7385,0;-4.8029,-3.1889,0;-1.421,-5.0446,0;-.7531,-4.3003,0;-.7149,-5.0064,0;-1.2987,-1.2575,0;

Duplicates ChEBI192592

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192592.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192592.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192592.sdf

Formula	C₁₅H₁₅NO₄
MW	273.29
InChIKey	NVWWYVKOQDKIOB-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.24
logP	2.9929
PSA	60.7
MR	73.7242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.94099
PM7_Total_Energy_ev	-3411.63166
PM7_Electronic_Energy_ev	-22187.53839
PM7_Dipole_Debye	3.81875
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.275
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	294.35
PM7_COSMO_Volue_cubic_ang	309.08
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	8.275
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.186
PM7_Electronigativity_ev	4.186
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.142650525800929
OPENEYE_Name	~{N}-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-furan-3-carboxamide
SMILES	c1cc2c(cc1NC(=O)c3cc(oc3C)C)OCCO2
Canonical_SMILES	Cc1oc(c(c1)C(=O)Nc1ccc2c(c1)OCCO2)C
InChI	1/C15H15NO4/c1-9-7-12(10(2)20-9)15(17)16-11-3-4-13-14(8-11)19-6-5-18-13/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C15H15NO4/c1-9-7-12(10(2)20-9)15(17)16-11-3-4-13-14(8-11)19-6-5-18-13/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
AuxInfo	1/1/N:14,15,1,2,12,13,3,4,9,10,6,5,7,8,11,16,17,19,20,18/F:m/rA:35nCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d4;s2;s4d7;d3;d5;s5;;s12;s9;s10;s6s11;d11;s9s10;s7s12;s8s13;s1;s2;s3;s4;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;/rC:;.8679,.5078,0;-2.6442,-2.601,0;.8679,-1.5035,0;-1.7292,-3.0082,0;0,-1.0057,0;1.7358,0,0;1.7371,-1.0057,0;-3.3112,-3.346,0;-1.8313,-4.0045,0;-.8639,-2.5069,0;3.4735,.0022,0;3.4748,-1.0035,0;-4.3057,-3.2413,0;-1.0871,-4.6724,0;-.8653,-1.5069,0;.0028,-3.0057,0;-2.8138,-4.214,0;2.6012,.5067,0;2.6038,-1.5046,0;-.4337,.2487,0;.8679,1.0078,0;-2.7489,-2.1121,0;.8677,-2.0035,0;3.6445,.472,0;3.966,-.0843,0;3.9672,-.9165,0;3.6455,-1.4734,0;-4.2533,-2.744,0;-4.358,-3.7385,0;-4.8029,-3.1889,0;-1.421,-5.0446,0;-.7531,-4.3003,0;-.7149,-5.0064,0;-1.2987,-1.2575,0;
Duplicates	ChEBI192592
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192592.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192592.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192592.sdf