CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183706_p7 (98488)

Formula C₉H₁₇N₂O

MW 169.25

InChIKey ACFYUJLIWIDSFM-CXESSNTFNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.58

logP 1.8018

PSA 59.7

MR 53.4518

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.88573

PM7_Total_Energy_ev -1996.95771

PM7_Electronic_Energy_ev -12442.87257

PM7_Dipole_Debye 7.35684

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.637

PM7_LUMO_Energy_ev -4.416

PM7_COSMO_Area_square_ang 208.47

PM7_COSMO_Volue_cubic_ang 229.53

PM7_Electron_Affinity_ev 4.416

PM7_Ionization_Energy_ev 13.637

PM7_Energy_Gap_ev 9.221

PM7_Global_Hardness_ev 4.6105

PM7_Global_Softness_ev 0.21689621516104543

PM7_Chemical_Potential_ev -9.0265

PM7_Electronigativity_ev 9.0265

PM7_Back_Donation_Energy_ev -1.152625

PM7_Electrophilicity_ev 8.836102619021798

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

SMILES C1=C(C([NH2+]C1(C)C)(C)C)C(=O)N

Canonical_SMILES NC(=O)C1=CC([NH2+]C1(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)/p+1/fC9H17N2O/h11H,10H2/q+1

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

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:29nCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/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;s10;/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;.1654,1.9134,0;1.914,-2.7349,0;1.1233,-2.3817,0;.835,1.9145,0;

Duplicates ChEBI183706_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183706_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183706_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183706_p7.sdf

Formula	C₉H₁₇N₂O
MW	169.25
InChIKey	ACFYUJLIWIDSFM-CXESSNTFNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.58
logP	1.8018
PSA	59.7
MR	53.4518
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.88573
PM7_Total_Energy_ev	-1996.95771
PM7_Electronic_Energy_ev	-12442.87257
PM7_Dipole_Debye	7.35684
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.637
PM7_LUMO_Energy_ev	-4.416
PM7_COSMO_Area_square_ang	208.47
PM7_COSMO_Volue_cubic_ang	229.53
PM7_Electron_Affinity_ev	4.416
PM7_Ionization_Energy_ev	13.637
PM7_Energy_Gap_ev	9.221
PM7_Global_Hardness_ev	4.6105
PM7_Global_Softness_ev	0.21689621516104543
PM7_Chemical_Potential_ev	-9.0265
PM7_Electronigativity_ev	9.0265
PM7_Back_Donation_Energy_ev	-1.152625
PM7_Electrophilicity_ev	8.836102619021798
OPENEYE_Name	2,2,5,5-tetramethyl-1~{H}-pyrrol-1-ium-3-carboxamide
SMILES	C1=C(C([NH2+]C1(C)C)(C)C)C(=O)N
Canonical_SMILES	NC(=O)C1=CC([NH2+]C1(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)/p+1/fC9H17N2O/h11H,10H2/q+1
InChI_3D	1S/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12)/p+1
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:29nCCCCCCCCCN+NOHHHHHHHHHHHHHHHHH/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;s10;/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;.1654,1.9134,0;1.914,-2.7349,0;1.1233,-2.3817,0;.835,1.9145,0;
Duplicates	ChEBI183706_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183706_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183706_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183706_p7.sdf