CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16231 (12933)

Formula C₁₄H₁₅NO₂

MW 229.28

InChIKey ZWJNEYVWPYIKMB-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.5301

PSA 42.24

MR 67.8202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.2256

PM7_Total_Energy_ev -2698.84629

PM7_Electronic_Energy_ev -17293.42211

PM7_Dipole_Debye 4.01822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -0.012

PM7_COSMO_Area_square_ang 266.37

PM7_COSMO_Volue_cubic_ang 281.94

PM7_Electron_Affinity_ev 0.012

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev -4.3725

PM7_Electronigativity_ev 4.3725

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 2.192266511867905

OPENEYE_Name 2,4,5-trimethyl-~{N}-phenyl-furan-3-carboxamide

SMILES c1ccc(cc1)NC(=O)c2c(c(oc2C)C)C

Canonical_SMILES O=C(c1c(C)oc(c1C)C)Nc1ccccc1

InChI 1/C14H15NO2/c1-9-10(2)17-11(3)13(9)14(16)15-12-7-5-4-6-8-12/h4-8H,1-3H3,(H,15,16)/f/h15H

InChI_3D 1S/C14H15NO2/c1-9-10(2)17-11(3)13(9)14(16)15-12-7-5-4-6-8-12/h4-8H,1-3H3,(H,15,16)

AuxInfo 1/1/N:12,14,13,1,2,3,4,5,7,10,9,8,6,11,15,16,17/E:(5,6)(7,8)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;s6;s7;s9;s10;s8s11;d11;s9s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;;1.0015,0,0;-.7722,-2.5306,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5008,1.5426,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;.1271,-3.5061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.3139,-1.7752,0;

Duplicates DB16231

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16231.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16231.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16231.sdf

Formula	C₁₄H₁₅NO₂
MW	229.28
InChIKey	ZWJNEYVWPYIKMB-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.5301
PSA	42.24
MR	67.8202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.2256
PM7_Total_Energy_ev	-2698.84629
PM7_Electronic_Energy_ev	-17293.42211
PM7_Dipole_Debye	4.01822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-0.012
PM7_COSMO_Area_square_ang	266.37
PM7_COSMO_Volue_cubic_ang	281.94
PM7_Electron_Affinity_ev	0.012
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	-4.3725
PM7_Electronigativity_ev	4.3725
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	2.192266511867905
OPENEYE_Name	2,4,5-trimethyl-~{N}-phenyl-furan-3-carboxamide
SMILES	c1ccc(cc1)NC(=O)c2c(c(oc2C)C)C
Canonical_SMILES	O=C(c1c(C)oc(c1C)C)Nc1ccccc1
InChI	1/C14H15NO2/c1-9-10(2)17-11(3)13(9)14(16)15-12-7-5-4-6-8-12/h4-8H,1-3H3,(H,15,16)/f/h15H
InChI_3D	1S/C14H15NO2/c1-9-10(2)17-11(3)13(9)14(16)15-12-7-5-4-6-8-12/h4-8H,1-3H3,(H,15,16)
AuxInfo	1/1/N:12,14,13,1,2,3,4,5,7,10,9,8,6,11,15,16,17/E:(5,6)(7,8)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6;d7;s6;s7;s9;s10;s8s11;d11;s9s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;/rC:-1.956,-4.1555,0;-2.3642,-3.2425,0;-.9619,-4.2642,0;-1.7723,-2.4301,0;-.37,-3.4517,0;;1.0015,0,0;-.7722,-2.5306,0;-.3065,.9518,0;1.3133,.9518,0;-.5888,-.8082,0;1.5883,-.8097,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.1833,-1.7223,0;-1.5832,-.7024,0;.5008,1.5426,0;-2.2504,-4.5596,0;-2.8614,-3.1903,0;-.7598,-4.7215,0;-1.9764,-1.9737,0;.1271,-3.5061,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;.3139,-1.7752,0;
Duplicates	DB16231
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16231.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16231.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/DB16231.sdf