CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183497_t0 (98314)

Formula C₁₆H₁₈N₂O₄

MW 302.33

InChIKey RPWZBHXDPSODSN-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 4.5336

PSA 91.9

MR 84.3997

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.63837

PM7_Total_Energy_ev -3759.14392

PM7_Electronic_Energy_ev -25734.59281

PM7_Dipole_Debye 9.6615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -1.149

PM7_COSMO_Area_square_ang 331.72

PM7_COSMO_Volue_cubic_ang 360.2

PM7_Electron_Affinity_ev 1.149

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 8.231

PM7_Global_Hardness_ev 4.1155

PM7_Global_Softness_ev 0.2429838415745353

PM7_Chemical_Potential_ev -5.2645

PM7_Electronigativity_ev 5.2645

PM7_Back_Donation_Energy_ev -1.028875

PM7_Electrophilicity_ev 3.3671437553152717

OPENEYE_Name 5-~{tert}-butyl-2-methyl-~{N}-(4-nitrophenyl)furan-3-carboxamide

SMILES c1cc(ccc1NC(=O)c2cc(oc2C)C(C)(C)C)[N+](=O)[O-]

Canonical_SMILES O=C(c1cc(oc1C)C(C)(C)C)Nc1ccc(cc1)[N](=O)O

InChI 1/C16H18N2O4/c1-10-13(9-14(22-10)16(2,3)4)15(19)17-11-5-7-12(8-6-11)18(20)21/h5-9H,1-4H3,(H,17,19)/f/h17H

InChI_3D 1S/C16H19N2O4/c1-10-13(9-14(22-10)16(2,3)4)15(19)17-11-5-7-12(8-6-11)18(20)21/h5-9H,1-4H3,(H,17,19)(H,20,21)

AuxInfo 1/1/N:12,13,14,15,1,2,3,4,5,10,7,8,6,9,11,16,17,18,20,19,21,22/E:(2,3,4)(5,6)(7,8)(20,21)/F:m/E:m/CRV:18.5/rA:40nCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s6;s10;;;;s9s13s14s15;s7s11;s8;s18;d11;d18;s9s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:4.1641,-1.4099,0;2.7593,-2.428,0;4.754,-2.2238,0;3.3491,-3.242,0;;1.0015,0,0;3.1698,-1.5161,0;4.3495,-3.144,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;-1.2577,1.2604,0;2.583,-.7064,0;4.9363,-3.9537,0;5.9309,-3.8504,0;1.1805,-1.7228,0;4.5285,-4.8668,0;.5008,1.5426,0;4.3674,-.9531,0;2.2619,-2.479,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;2.7869,-.2499,0;

Duplicates ChEBI183497_t0;ChEBI183497_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183497_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183497_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183497_t0.sdf

Formula	C₁₆H₁₈N₂O₄
MW	302.33
InChIKey	RPWZBHXDPSODSN-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	4.5336
PSA	91.9
MR	84.3997
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.63837
PM7_Total_Energy_ev	-3759.14392
PM7_Electronic_Energy_ev	-25734.59281
PM7_Dipole_Debye	9.6615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-1.149
PM7_COSMO_Area_square_ang	331.72
PM7_COSMO_Volue_cubic_ang	360.2
PM7_Electron_Affinity_ev	1.149
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	8.231
PM7_Global_Hardness_ev	4.1155
PM7_Global_Softness_ev	0.2429838415745353
PM7_Chemical_Potential_ev	-5.2645
PM7_Electronigativity_ev	5.2645
PM7_Back_Donation_Energy_ev	-1.028875
PM7_Electrophilicity_ev	3.3671437553152717
OPENEYE_Name	5-~{tert}-butyl-2-methyl-~{N}-(4-nitrophenyl)furan-3-carboxamide
SMILES	c1cc(ccc1NC(=O)c2cc(oc2C)C(C)(C)C)[N+](=O)[O-]
Canonical_SMILES	O=C(c1cc(oc1C)C(C)(C)C)Nc1ccc(cc1)[N](=O)O
InChI	1/C16H18N2O4/c1-10-13(9-14(22-10)16(2,3)4)15(19)17-11-5-7-12(8-6-11)18(20)21/h5-9H,1-4H3,(H,17,19)/f/h17H
InChI_3D	1S/C16H19N2O4/c1-10-13(9-14(22-10)16(2,3)4)15(19)17-11-5-7-12(8-6-11)18(20)21/h5-9H,1-4H3,(H,17,19)(H,20,21)
AuxInfo	1/1/N:12,13,14,15,1,2,3,4,5,10,7,8,6,9,11,16,17,18,20,19,21,22/E:(2,3,4)(5,6)(7,8)(20,21)/F:m/E:m/CRV:18.5/rA:40nCCCCCCCCCCCCCCCCNN+O-OOOHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s5;s1d2;s3d4;d5;d6;s6;s10;;;;s9s13s14s15;s7s11;s8;s18;d11;d18;s9s10;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;/rC:4.1641,-1.4099,0;2.7593,-2.428,0;4.754,-2.2238,0;3.3491,-3.242,0;;1.0015,0,0;3.1698,-1.5161,0;4.3495,-3.144,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;2.2648,1.2595,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;-1.2577,1.2604,0;2.583,-.7064,0;4.9363,-3.9537,0;5.9309,-3.8504,0;1.1805,-1.7228,0;4.5285,-4.8668,0;.5008,1.5426,0;4.3674,-.9531,0;2.2619,-2.479,0;5.2512,-2.1707,0;3.1439,-3.6979,0;-.2944,-.4041,0;2.4186,.7837,0;2.1109,1.7352,0;2.7405,1.4133,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.7206,-.1664,0;-1.4247,2.3659,0;-.4735,2.0573,0;-.7947,2.6872,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;2.7869,-.2499,0;
Duplicates	ChEBI183497_t0;ChEBI183497_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183497_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183497_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183497_t0.sdf