CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194262 (107531)

Formula C₁₉H₂₃NO₂

MW 297.4

InChIKey VYCQYGGXJCLHNQ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

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 3.89

logP 4.1736

PSA 42.24

MR 88.0862

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.33138

PM7_Total_Energy_ev -3421.44746

PM7_Electronic_Energy_ev -25704.11905

PM7_Dipole_Debye 4.01971

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev 0.283

PM7_COSMO_Area_square_ang 344.09

PM7_COSMO_Volue_cubic_ang 375.5

PM7_Electron_Affinity_ev -0.283

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 9.288

PM7_Global_Hardness_ev 4.644

PM7_Global_Softness_ev 0.2153316106804479

PM7_Chemical_Potential_ev -4.361

PM7_Electronigativity_ev 4.361

PM7_Back_Donation_Energy_ev -1.161

PM7_Electrophilicity_ev 2.0476228466838933

OPENEYE_Name 5-~{tert}-butyl-~{N}-indan-2-yl-2-methyl-furan-3-carboxamide

SMILES c1ccc2c(c1)CC(C2)NC(=O)c3cc(oc3C)C(C)(C)C

Canonical_SMILES O=C(c1cc(oc1C)C(C)(C)C)NC1Cc2c(C1)cccc2

InChI 1/C19H23NO2/c1-12-16(11-17(22-12)19(2,3)4)18(21)20-15-9-13-7-5-6-8-14(13)10-15/h5-8,11,15H,9-10H2,1-4H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H23NO2/c1-12-16(11-17(22-12)19(2,3)4)18(21)20-15-9-13-7-5-6-8-14(13)10-15/h5-8,11,15H,9-10H2,1-4H3,(H,20,21)

AuxInfo 1/1/N:15,16,17,18,1,2,3,4,12,13,5,10,7,8,14,6,9,11,19,20,21,22/E:(2,3,4)(5,6)(7,8)(9,10)(13,14)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;s6;s7;s8;s12s13;s10;;;;s9s16s17s18;s11s14;d11;s9s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:6.9284,-2.3177,0;6.7181,-3.3013,0;6.1857,-1.6396,0;5.7652,-3.6068,0;;1.0015,0,0;5.2307,-1.9549,0;5.0202,-2.9397,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;4.3591,-1.4505,0;4.0185,-3.044,0;3.6099,-2.1234,0;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;1.1805,-1.7228,0;.5008,1.5426,0;7.4045,-2.1651,0;7.0889,-3.6368,0;6.2902,-1.1507,0;5.661,-4.0958,0;-.2944,-.4041,0;4.6534,-1.0463,0;3.9879,-1.1156,0;3.5428,-3.1979,0;4.1219,-3.5331,0;3.1766,-2.3729,0;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 ChEBI194262

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194262.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194262.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194262.sdf

Formula	C₁₉H₂₃NO₂
MW	297.4
InChIKey	VYCQYGGXJCLHNQ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
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	3.89
logP	4.1736
PSA	42.24
MR	88.0862
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.33138
PM7_Total_Energy_ev	-3421.44746
PM7_Electronic_Energy_ev	-25704.11905
PM7_Dipole_Debye	4.01971
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	0.283
PM7_COSMO_Area_square_ang	344.09
PM7_COSMO_Volue_cubic_ang	375.5
PM7_Electron_Affinity_ev	-0.283
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	9.288
PM7_Global_Hardness_ev	4.644
PM7_Global_Softness_ev	0.2153316106804479
PM7_Chemical_Potential_ev	-4.361
PM7_Electronigativity_ev	4.361
PM7_Back_Donation_Energy_ev	-1.161
PM7_Electrophilicity_ev	2.0476228466838933
OPENEYE_Name	5-~{tert}-butyl-~{N}-indan-2-yl-2-methyl-furan-3-carboxamide
SMILES	c1ccc2c(c1)CC(C2)NC(=O)c3cc(oc3C)C(C)(C)C
Canonical_SMILES	O=C(c1cc(oc1C)C(C)(C)C)NC1Cc2c(C1)cccc2
InChI	1/C19H23NO2/c1-12-16(11-17(22-12)19(2,3)4)18(21)20-15-9-13-7-5-6-8-14(13)10-15/h5-8,11,15H,9-10H2,1-4H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H23NO2/c1-12-16(11-17(22-12)19(2,3)4)18(21)20-15-9-13-7-5-6-8-14(13)10-15/h5-8,11,15H,9-10H2,1-4H3,(H,20,21)
AuxInfo	1/1/N:15,16,17,18,1,2,3,4,12,13,5,10,7,8,14,6,9,11,19,20,21,22/E:(2,3,4)(5,6)(7,8)(9,10)(13,14)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5;d6;s6;s7;s8;s12s13;s10;;;;s9s16s17s18;s11s14;d11;s9s10;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s20;/rC:6.9284,-2.3177,0;6.7181,-3.3013,0;6.1857,-1.6396,0;5.7652,-3.6068,0;;1.0015,0,0;5.2307,-1.9549,0;5.0202,-2.9397,0;-.3065,.9518,0;1.3133,.9518,0;1.5883,-.8097,0;4.3591,-1.4505,0;4.0185,-3.044,0;3.6099,-2.1234,0;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;1.1805,-1.7228,0;.5008,1.5426,0;7.4045,-2.1651,0;7.0889,-3.6368,0;6.2902,-1.1507,0;5.661,-4.0958,0;-.2944,-.4041,0;4.6534,-1.0463,0;3.9879,-1.1156,0;3.5428,-3.1979,0;4.1219,-3.5331,0;3.1766,-2.3729,0;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	ChEBI194262
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194262.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194262.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194262.sdf