CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI92_p0 (108)

Formula C₈H₁₅NO

MW 141.21

InChIKey ADKXZIOQKHHDNQ-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 0.77

logP 0.9976

PSA 20.31

MR 45.467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.66062

PM7_Total_Energy_ev -1666.78401

PM7_Electronic_Energy_ev -9230.62804

PM7_Dipole_Debye 3.8723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.941

PM7_LUMO_Energy_ev 0.734

PM7_COSMO_Area_square_ang 189.15

PM7_COSMO_Volue_cubic_ang 196.8

PM7_Electron_Affinity_ev -0.734

PM7_Ionization_Energy_ev 8.941

PM7_Energy_Gap_ev 9.675

PM7_Global_Hardness_ev 4.8375

PM7_Global_Softness_ev 0.20671834625322996

PM7_Chemical_Potential_ev -4.1035

PM7_Electronigativity_ev 4.1035

PM7_Back_Donation_Energy_ev -1.209375

PM7_Electrophilicity_ev 1.7404353746770025

OPENEYE_Name 1-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]propan-2-one

SMILES C(=O)(C)CC1CCCN1C

Canonical_SMILES CC(=O)C[C@@H]1CCCN1C

InChI 1/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3

InChI_3D 1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m0/s1

AuxInfo 1/0/N:6,7,2,3,4,8,1,5,9,10/rA:25cCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;;s1s5;s4s5s7;d1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:2.3151,2.6828,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3151,2.6817,0;.4981,3.2926,0;1.8142,1.8173,0;.5008,1.5426,0;1.8161,3.5493,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.3157,3.1817,0;3.3146,2.1817,0;3.8151,2.6812,0;.9981,3.2934,0;-.0019,3.2918,0;.4974,3.7926,0;2.247,1.5668,0;1.3815,2.0678,0;

Duplicates ChEBI92_p0;ChEBI46750_p0;ChEBI84448_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI92_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI92_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI92_p0.sdf

Formula	C₈H₁₅NO
MW	141.21
InChIKey	ADKXZIOQKHHDNQ-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	0.77
logP	0.9976
PSA	20.31
MR	45.467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.66062
PM7_Total_Energy_ev	-1666.78401
PM7_Electronic_Energy_ev	-9230.62804
PM7_Dipole_Debye	3.8723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.941
PM7_LUMO_Energy_ev	0.734
PM7_COSMO_Area_square_ang	189.15
PM7_COSMO_Volue_cubic_ang	196.8
PM7_Electron_Affinity_ev	-0.734
PM7_Ionization_Energy_ev	8.941
PM7_Energy_Gap_ev	9.675
PM7_Global_Hardness_ev	4.8375
PM7_Global_Softness_ev	0.20671834625322996
PM7_Chemical_Potential_ev	-4.1035
PM7_Electronigativity_ev	4.1035
PM7_Back_Donation_Energy_ev	-1.209375
PM7_Electrophilicity_ev	1.7404353746770025
OPENEYE_Name	1-[(1~{R},2~{S})-1-methylpyrrolidin-2-yl]propan-2-one
SMILES	C(=O)(C)CC1CCCN1C
Canonical_SMILES	CC(=O)C[C@@H]1CCCN1C
InChI	1/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3
InChI_3D	1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/t8-/m0/s1
AuxInfo	1/0/N:6,7,2,3,4,8,1,5,9,10/rA:25cCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;;s1s5;s4s5s7;d1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;/rC:2.3151,2.6828,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3151,2.6817,0;.4981,3.2926,0;1.8142,1.8173,0;.5008,1.5426,0;1.8161,3.5493,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.7697,.7476,0;3.3157,3.1817,0;3.3146,2.1817,0;3.8151,2.6812,0;.9981,3.2934,0;-.0019,3.2918,0;.4974,3.7926,0;2.247,1.5668,0;1.3815,2.0678,0;
Duplicates	ChEBI92_p0;ChEBI46750_p0;ChEBI84448_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI92_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI92_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI92_p0.sdf