CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193653_p7 (106967)

Formula C₈H₁₆NO

MW 142.22

InChIKey FKJHJSJBXISMIR-PPCFCSTANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 1.2134

PSA 21.51

MR 46.4297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.55949

PM7_Total_Energy_ev -1673.8257

PM7_Electronic_Energy_ev -9350.57128

PM7_Dipole_Debye 4.97515

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.527

PM7_LUMO_Energy_ev -4.1

PM7_COSMO_Area_square_ang 195.39

PM7_COSMO_Volue_cubic_ang 198.8

PM7_Electron_Affinity_ev 4.1

PM7_Ionization_Energy_ev 14.527

PM7_Energy_Gap_ev 10.427

PM7_Global_Hardness_ev 5.2135

PM7_Global_Softness_ev 0.19180972475304497

PM7_Chemical_Potential_ev -9.3135

PM7_Electronigativity_ev 9.3135

PM7_Back_Donation_Energy_ev -1.303375

PM7_Electrophilicity_ev 8.318910736549343

OPENEYE_Name 1-pyrrolidin-1-ium-1-ylbutan-2-one

SMILES C(=O)(CC)C[NH+]1CCCC1

Canonical_SMILES CCC(=O)C[NH+]1CCCC1

InChI 1/C8H15NO/c1-2-8(10)7-9-5-3-4-6-9/h2-7H2,1H3/p+1/fC8H16NO/h9H/q+1

InChI_3D 1S/C8H15NO/c1-2-8(10)7-9-5-3-4-6-9/h2-7H2,1H3/p+1

AuxInfo 1/1/N:6,7,2,3,4,5,8,1,9,10/E:(3,4)(5,6)/F:m/E:m/rA:26nCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s1s6;s1;s4s5s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:2.3391,3.5879,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.2958,3.1738,0;3.3174,3.3808,0;1.6706,2.8441,0;.5008,1.5426,0;2.0292,4.5387,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;4.3993,3.663,0;4.1922,2.6846,0;4.7849,3.0703,0;3.4209,3.87,0;3.2139,2.8917,0;2.0425,2.5099,0;1.2988,3.1784,0;.1654,1.9134,0;

Duplicates ChEBI193653_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193653_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193653_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193653_p7.sdf

Formula	C₈H₁₆NO
MW	142.22
InChIKey	FKJHJSJBXISMIR-PPCFCSTANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	1.2134
PSA	21.51
MR	46.4297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.55949
PM7_Total_Energy_ev	-1673.8257
PM7_Electronic_Energy_ev	-9350.57128
PM7_Dipole_Debye	4.97515
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.527
PM7_LUMO_Energy_ev	-4.1
PM7_COSMO_Area_square_ang	195.39
PM7_COSMO_Volue_cubic_ang	198.8
PM7_Electron_Affinity_ev	4.1
PM7_Ionization_Energy_ev	14.527
PM7_Energy_Gap_ev	10.427
PM7_Global_Hardness_ev	5.2135
PM7_Global_Softness_ev	0.19180972475304497
PM7_Chemical_Potential_ev	-9.3135
PM7_Electronigativity_ev	9.3135
PM7_Back_Donation_Energy_ev	-1.303375
PM7_Electrophilicity_ev	8.318910736549343
OPENEYE_Name	1-pyrrolidin-1-ium-1-ylbutan-2-one
SMILES	C(=O)(CC)C[NH+]1CCCC1
Canonical_SMILES	CCC(=O)C[NH+]1CCCC1
InChI	1/C8H15NO/c1-2-8(10)7-9-5-3-4-6-9/h2-7H2,1H3/p+1/fC8H16NO/h9H/q+1
InChI_3D	1S/C8H15NO/c1-2-8(10)7-9-5-3-4-6-9/h2-7H2,1H3/p+1
AuxInfo	1/1/N:6,7,2,3,4,5,8,1,9,10/E:(3,4)(5,6)/F:m/E:m/rA:26nCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s1s6;s1;s4s5s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;/rC:2.3391,3.5879,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;4.2958,3.1738,0;3.3174,3.3808,0;1.6706,2.8441,0;.5008,1.5426,0;2.0292,4.5387,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;4.3993,3.663,0;4.1922,2.6846,0;4.7849,3.0703,0;3.4209,3.87,0;3.2139,2.8917,0;2.0425,2.5099,0;1.2988,3.1784,0;.1654,1.9134,0;
Duplicates	ChEBI193653_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193653_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193653_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193653_p7.sdf