CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193653_p0 (106966)

Formula C₈H₁₅NO

MW 141.21

InChIKey FKJHJSJBXISMIR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.91

logP 0.9992

PSA 20.31

MR 45.467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.15075

PM7_Total_Energy_ev -1666.68685

PM7_Electronic_Energy_ev -9121.93354

PM7_Dipole_Debye 2.74182

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.134

PM7_LUMO_Energy_ev 0.76

PM7_COSMO_Area_square_ang 192.76

PM7_COSMO_Volue_cubic_ang 195.73

PM7_Electron_Affinity_ev -0.76

PM7_Ionization_Energy_ev 9.134

PM7_Energy_Gap_ev 9.894

PM7_Global_Hardness_ev 4.947

PM7_Global_Softness_ev 0.20214271275520518

PM7_Chemical_Potential_ev -4.187

PM7_Electronigativity_ev 4.187

PM7_Back_Donation_Energy_ev -1.23675

PM7_Electrophilicity_ev 1.7718788154437033

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

SMILES C(=O)(CC)CN1CCCC1

Canonical_SMILES CCC(=O)CN1CCCC1

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

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

AuxInfo 1/0/N:6,7,2,3,4,5,8,1,9,10/E:(3,4)(5,6)/rA:25nCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s1s6;s1;s4s5s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:.4977,3.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2283,4.5452,0;1.363,4.0439,0;.4993,2.5426,0;.5008,1.5426,0;-.369,4.0413,0;.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;2.4789,4.1126,0;1.9776,4.9779,0;2.6609,4.7959,0;1.6137,3.6113,0;1.1123,4.4766,0;.9993,2.5434,0;-.0007,2.5418,0;

Duplicates ChEBI193653_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193653_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193653_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193653_p0.sdf

Formula	C₈H₁₅NO
MW	141.21
InChIKey	FKJHJSJBXISMIR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.91
logP	0.9992
PSA	20.31
MR	45.467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.15075
PM7_Total_Energy_ev	-1666.68685
PM7_Electronic_Energy_ev	-9121.93354
PM7_Dipole_Debye	2.74182
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.134
PM7_LUMO_Energy_ev	0.76
PM7_COSMO_Area_square_ang	192.76
PM7_COSMO_Volue_cubic_ang	195.73
PM7_Electron_Affinity_ev	-0.76
PM7_Ionization_Energy_ev	9.134
PM7_Energy_Gap_ev	9.894
PM7_Global_Hardness_ev	4.947
PM7_Global_Softness_ev	0.20214271275520518
PM7_Chemical_Potential_ev	-4.187
PM7_Electronigativity_ev	4.187
PM7_Back_Donation_Energy_ev	-1.23675
PM7_Electrophilicity_ev	1.7718788154437033
OPENEYE_Name	1-pyrrolidin-1-ylbutan-2-one
SMILES	C(=O)(CC)CN1CCCC1
Canonical_SMILES	CCC(=O)CN1CCCC1
InChI	1/C8H15NO/c1-2-8(10)7-9-5-3-4-6-9/h2-7H2,1H3
InChI_3D	1S/C8H15NO/c1-2-8(10)7-9-5-3-4-6-9/h2-7H2,1H3
AuxInfo	1/0/N:6,7,2,3,4,5,8,1,9,10/E:(3,4)(5,6)/rA:25nCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s1s6;s1;s4s5s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:.4977,3.5426,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.2283,4.5452,0;1.363,4.0439,0;.4993,2.5426,0;.5008,1.5426,0;-.369,4.0413,0;.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;2.4789,4.1126,0;1.9776,4.9779,0;2.6609,4.7959,0;1.6137,3.6113,0;1.1123,4.4766,0;.9993,2.5434,0;-.0007,2.5418,0;
Duplicates	ChEBI193653_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193653_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193653_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193653_p0.sdf