CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192303_s0_p0 (105937)

Formula C₈H₁₅NO

MW 141.21

InChIKey IXYTUYCLJBLYKD-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 2

Unbranched_Chain 1

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 1.08

logP 0.9976

PSA 20.31

MR 45.467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.74261

PM7_Total_Energy_ev -1666.57106

PM7_Electronic_Energy_ev -9298.06324

PM7_Dipole_Debye 4.45146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.814

PM7_LUMO_Energy_ev 0.808

PM7_COSMO_Area_square_ang 188.89

PM7_COSMO_Volue_cubic_ang 197.13

PM7_Electron_Affinity_ev -0.808

PM7_Ionization_Energy_ev 8.814

PM7_Energy_Gap_ev 9.622

PM7_Global_Hardness_ev 4.811

PM7_Global_Softness_ev 0.20785699438786115

PM7_Chemical_Potential_ev -4.003

PM7_Electronigativity_ev 4.003

PM7_Back_Donation_Energy_ev -1.20275

PM7_Electrophilicity_ev 1.6653511743920182

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

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

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

InChI 1/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3

InChI_3D 1S/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3/t7-/m0/s1

AuxInfo 1/0/N:7,6,2,3,4,5,8,1,9,10/E:(3,4)(5,6)/rA:25cCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;;s1s7;s4s5s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:1.4981,3.2941,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.9968,4.1609,0;-.5019,3.2911,0;.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;2.4302,3.9116,0;2.2461,4.5943,0;1.5634,4.4103,0;-.5011,2.7911,0;-.5026,3.7911,0;-1.0019,3.2903,0;.4974,3.7926,0;

Duplicates ChEBI192303_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192303_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192303_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192303_s0_p0.sdf

Formula	C₈H₁₅NO
MW	141.21
InChIKey	IXYTUYCLJBLYKD-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	2
Unbranched_Chain	1
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	1.08
logP	0.9976
PSA	20.31
MR	45.467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.74261
PM7_Total_Energy_ev	-1666.57106
PM7_Electronic_Energy_ev	-9298.06324
PM7_Dipole_Debye	4.45146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.814
PM7_LUMO_Energy_ev	0.808
PM7_COSMO_Area_square_ang	188.89
PM7_COSMO_Volue_cubic_ang	197.13
PM7_Electron_Affinity_ev	-0.808
PM7_Ionization_Energy_ev	8.814
PM7_Energy_Gap_ev	9.622
PM7_Global_Hardness_ev	4.811
PM7_Global_Softness_ev	0.20785699438786115
PM7_Chemical_Potential_ev	-4.003
PM7_Electronigativity_ev	4.003
PM7_Back_Donation_Energy_ev	-1.20275
PM7_Electrophilicity_ev	1.6653511743920182
OPENEYE_Name	(3~{S})-3-pyrrolidin-1-ylbutan-2-one
SMILES	C(=O)(C)C(C)N1CCCC1
Canonical_SMILES	C[C@@H](C(=O)C)N1CCCC1
InChI	1/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3
InChI_3D	1S/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3/t7-/m0/s1
AuxInfo	1/0/N:7,6,2,3,4,5,8,1,9,10/E:(3,4)(5,6)/rA:25cCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;;s1s7;s4s5s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:1.4981,3.2941,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;1.9968,4.1609,0;-.5019,3.2911,0;.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;2.4302,3.9116,0;2.2461,4.5943,0;1.5634,4.4103,0;-.5011,2.7911,0;-.5026,3.7911,0;-1.0019,3.2903,0;.4974,3.7926,0;
Duplicates	ChEBI192303_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192303_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192303_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192303_s0_p0.sdf