CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179451_s0_p0 (95447)

Formula C₉H₁₇NO

MW 155.24

InChIKey URXJQXJRZXGXTQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

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 1.44

logP 1.3877

PSA 20.31

MR 50.274

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.53195

PM7_Total_Energy_ev -1816.47054

PM7_Electronic_Energy_ev -10728.40025

PM7_Dipole_Debye 4.28307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev 0.869

PM7_COSMO_Area_square_ang 206.94

PM7_COSMO_Volue_cubic_ang 218.76

PM7_Electron_Affinity_ev -0.869

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 9.652

PM7_Global_Hardness_ev 4.826

PM7_Global_Softness_ev 0.20721094073767096

PM7_Chemical_Potential_ev -3.957

PM7_Electronigativity_ev 3.957

PM7_Back_Donation_Energy_ev -1.2065

PM7_Electrophilicity_ev 1.6222388106092

OPENEYE_Name (2~{S})-2-pyrrolidin-1-ylpentan-3-one

SMILES C(=O)(CC)C(C)N1CCCC1

Canonical_SMILES CCC(=O)[C@@H](N1CCCC1)C

InChI 1/C9H17NO/c1-3-9(11)8(2)10-6-4-5-7-10/h8H,3-7H2,1-2H3

InChI_3D 1S/C9H17NO/c1-3-9(11)8(2)10-6-4-5-7-10/h8H,3-7H2,1-2H3/t8-/m0/s1

AuxInfo 1/0/N:6,7,8,2,3,4,5,9,1,10,11/E:(4,5)(6,7)/rA:28cCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s1s6;s1s7;s4s5s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:1.4981,3.2941,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.4955,5.0277,0;-.5019,3.2911,0;1.9968,4.1609,0;.4981,3.2926,0;.5008,1.5426,0;1.9994,2.4289,0;.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;2.9289,4.7784,0;2.0621,5.277,0;2.7448,5.4611,0;-.5011,2.7911,0;-.5026,3.7911,0;-1.0019,3.2903,0;2.4302,3.9116,0;1.5634,4.4103,0;.4974,3.7926,0;

Duplicates ChEBI179451_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179451_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179451_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179451_s0_p0.sdf

Formula	C₉H₁₇NO
MW	155.24
InChIKey	URXJQXJRZXGXTQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
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	1.44
logP	1.3877
PSA	20.31
MR	50.274
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.53195
PM7_Total_Energy_ev	-1816.47054
PM7_Electronic_Energy_ev	-10728.40025
PM7_Dipole_Debye	4.28307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	0.869
PM7_COSMO_Area_square_ang	206.94
PM7_COSMO_Volue_cubic_ang	218.76
PM7_Electron_Affinity_ev	-0.869
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	9.652
PM7_Global_Hardness_ev	4.826
PM7_Global_Softness_ev	0.20721094073767096
PM7_Chemical_Potential_ev	-3.957
PM7_Electronigativity_ev	3.957
PM7_Back_Donation_Energy_ev	-1.2065
PM7_Electrophilicity_ev	1.6222388106092
OPENEYE_Name	(2~{S})-2-pyrrolidin-1-ylpentan-3-one
SMILES	C(=O)(CC)C(C)N1CCCC1
Canonical_SMILES	CCC(=O)[C@@H](N1CCCC1)C
InChI	1/C9H17NO/c1-3-9(11)8(2)10-6-4-5-7-10/h8H,3-7H2,1-2H3
InChI_3D	1S/C9H17NO/c1-3-9(11)8(2)10-6-4-5-7-10/h8H,3-7H2,1-2H3/t8-/m0/s1
AuxInfo	1/0/N:6,7,8,2,3,4,5,9,1,10,11/E:(4,5)(6,7)/rA:28cCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;;s1s6;s1s7;s4s5s9;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:1.4981,3.2941,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;2.4955,5.0277,0;-.5019,3.2911,0;1.9968,4.1609,0;.4981,3.2926,0;.5008,1.5426,0;1.9994,2.4289,0;.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;2.9289,4.7784,0;2.0621,5.277,0;2.7448,5.4611,0;-.5011,2.7911,0;-.5026,3.7911,0;-1.0019,3.2903,0;2.4302,3.9116,0;1.5634,4.4103,0;.4974,3.7926,0;
Duplicates	ChEBI179451_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179451_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179451_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179451_s0_p0.sdf