CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183706_p0 (98487)

Formula C₉H₁₆N₂O

MW 168.24

InChIKey ACFYUJLIWIDSFM-GIMVELNWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.5876

PSA 55.12

MR 52.4891

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.07308

PM7_Total_Energy_ev -1989.66271

PM7_Electronic_Energy_ev -12127.04329

PM7_Dipole_Debye 4.68333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.154

PM7_COSMO_Area_square_ang 206.78

PM7_COSMO_Volue_cubic_ang 226.75

PM7_Electron_Affinity_ev 0.154

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 9.118

PM7_Global_Hardness_ev 4.559

PM7_Global_Softness_ev 0.21934634788330773

PM7_Chemical_Potential_ev -4.713

PM7_Electronigativity_ev 4.713

PM7_Back_Donation_Energy_ev -1.13975

PM7_Electrophilicity_ev 2.4361010089932003

OPENEYE_Name 2,2,5,5-tetramethyl-1~{H}-pyrrole-3-carboxamide

SMILES C1=C(C(NC1(C)C)(C)C)C(=O)N

Canonical_SMILES NC(=O)C1=CC(NC1(C)C)(C)C

InChI 1/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12)/f/h10H2

InChI_3D 1S/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12)

AuxInfo 1/1/N:6,7,8,9,1,2,3,4,5,11,10,12/E:(1,2)(3,4)/F:m/E:m/rA:28nCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s4;s4;s5;s5;s4s5;s3;d3;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;1.0015,0,0;2.0284,-1.417,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;-1.1837,2.4661,0;2.1899,2.4664,0;2.2261,.5435,0;.5008,1.5426,0;1.6206,-2.3301,0;3.0231,-1.3137,0;-.2944,-.4041,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4343,2.8988,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;.5,2.0426,0;1.914,-2.7349,0;1.1233,-2.3817,0;

Duplicates ChEBI183706_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183706_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183706_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183706_p0.sdf

Formula	C₉H₁₆N₂O
MW	168.24
InChIKey	ACFYUJLIWIDSFM-GIMVELNWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.5876
PSA	55.12
MR	52.4891
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.07308
PM7_Total_Energy_ev	-1989.66271
PM7_Electronic_Energy_ev	-12127.04329
PM7_Dipole_Debye	4.68333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.154
PM7_COSMO_Area_square_ang	206.78
PM7_COSMO_Volue_cubic_ang	226.75
PM7_Electron_Affinity_ev	0.154
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	9.118
PM7_Global_Hardness_ev	4.559
PM7_Global_Softness_ev	0.21934634788330773
PM7_Chemical_Potential_ev	-4.713
PM7_Electronigativity_ev	4.713
PM7_Back_Donation_Energy_ev	-1.13975
PM7_Electrophilicity_ev	2.4361010089932003
OPENEYE_Name	2,2,5,5-tetramethyl-1~{H}-pyrrole-3-carboxamide
SMILES	C1=C(C(NC1(C)C)(C)C)C(=O)N
Canonical_SMILES	NC(=O)C1=CC(NC1(C)C)(C)C
InChI	1/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12)/f/h10H2
InChI_3D	1S/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12)
AuxInfo	1/1/N:6,7,8,9,1,2,3,4,5,11,10,12/E:(1,2)(3,4)/F:m/E:m/rA:28nCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s2;s4;s4;s5;s5;s4s5;s3;d3;s1;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;1.0015,0,0;2.0284,-1.417,0;-.3065,.9518,0;1.3133,.9518,0;-1.9056,.241,0;-1.1837,2.4661,0;2.1899,2.4664,0;2.2261,.5435,0;.5008,1.5426,0;1.6206,-2.3301,0;3.0231,-1.3137,0;-.2944,-.4041,0;-1.7025,-.2159,0;-2.1087,.6979,0;-2.3625,.0379,0;-1.6163,2.2155,0;-.751,2.7167,0;-1.4343,2.8988,0;1.7572,2.7169,0;2.6227,2.216,0;2.4404,2.8992,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;.5,2.0426,0;1.914,-2.7349,0;1.1233,-2.3817,0;
Duplicates	ChEBI183706_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183706_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183706_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183706_p0.sdf