CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI92_p7 (109)

Formula C₈H₁₆NO

MW 142.22

InChIKey ADKXZIOQKHHDNQ-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 2

Unbranched_Chain 1

Chiral_Centers 1

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 0.77

logP 1.2118

PSA 21.51

MR 46.4297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.62765

PM7_Total_Energy_ev -1674.02869

PM7_Electronic_Energy_ev -9484.0963

PM7_Dipole_Debye 7.92014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.739

PM7_LUMO_Energy_ev -3.957

PM7_COSMO_Area_square_ang 193.41

PM7_COSMO_Volue_cubic_ang 200

PM7_Electron_Affinity_ev 3.957

PM7_Ionization_Energy_ev 13.739

PM7_Energy_Gap_ev 9.782

PM7_Global_Hardness_ev 4.891

PM7_Global_Softness_ev 0.20445716622367613

PM7_Chemical_Potential_ev -8.848

PM7_Electronigativity_ev 8.848

PM7_Back_Donation_Energy_ev -1.22275

PM7_Electrophilicity_ev 8.003179717849111

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

SMILES C(=O)(C)CC1CCC[NH+]1C

Canonical_SMILES CC(=O)C[C@@H]1CCC[N@H+]1C

InChI 1/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/p+1/fC8H16NO/h9H/q+1

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

AuxInfo 1/1/N:6,7,2,3,4,8,1,5,9,10/F:m/rA:26cCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;;s1s5;s4s5s7;d1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:2.3151,2.6828,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3151,2.6817,0;-.673,2.8406,0;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;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;2.247,1.5668,0;1.3815,2.0678,0;.835,1.9145,0;

Duplicates ChEBI92_p7;ChEBI46750_p7;ChEBI84448_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI92_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI92_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI92_p7.sdf

Formula	C₈H₁₆NO
MW	142.22
InChIKey	ADKXZIOQKHHDNQ-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	2
Unbranched_Chain	1
Chiral_Centers	1
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	0.77
logP	1.2118
PSA	21.51
MR	46.4297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.62765
PM7_Total_Energy_ev	-1674.02869
PM7_Electronic_Energy_ev	-9484.0963
PM7_Dipole_Debye	7.92014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.739
PM7_LUMO_Energy_ev	-3.957
PM7_COSMO_Area_square_ang	193.41
PM7_COSMO_Volue_cubic_ang	200
PM7_Electron_Affinity_ev	3.957
PM7_Ionization_Energy_ev	13.739
PM7_Energy_Gap_ev	9.782
PM7_Global_Hardness_ev	4.891
PM7_Global_Softness_ev	0.20445716622367613
PM7_Chemical_Potential_ev	-8.848
PM7_Electronigativity_ev	8.848
PM7_Back_Donation_Energy_ev	-1.22275
PM7_Electrophilicity_ev	8.003179717849111
OPENEYE_Name	1-[(1~{R},2~{S})-1-methylpyrrolidin-1-ium-2-yl]propan-2-one
SMILES	C(=O)(C)CC1CCC[NH+]1C
Canonical_SMILES	CC(=O)C[C@@H]1CCC[N@H+]1C
InChI	1/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/p+1/fC8H16NO/h9H/q+1
InChI_3D	1S/C8H15NO/c1-7(10)6-8-4-3-5-9(8)2/h8H,3-6H2,1-2H3/p+1/t8-/m0/s1
AuxInfo	1/1/N:6,7,2,3,4,8,1,5,9,10/F:m/rA:26cCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;;s1s5;s4s5s7;d1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;/rC:2.3151,2.6828,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;3.3151,2.6817,0;-.673,2.8406,0;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;-.3021,3.1759,0;-1.0438,2.5052,0;-1.0084,3.2114,0;2.247,1.5668,0;1.3815,2.0678,0;.835,1.9145,0;
Duplicates	ChEBI92_p7;ChEBI46750_p7;ChEBI84448_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI92_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI92_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI92_p7.sdf