CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192303_s0_p7 (105938)

Formula C₈H₁₆NO

MW 142.22

InChIKey IXYTUYCLJBLYKD-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 1.08

logP 1.2118

PSA 21.51

MR 46.4297

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.7433

PM7_Total_Energy_ev -1673.97512

PM7_Electronic_Energy_ev -9580.03806

PM7_Dipole_Debye 3.72244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.552

PM7_LUMO_Energy_ev -4.08

PM7_COSMO_Area_square_ang 189.05

PM7_COSMO_Volue_cubic_ang 198.63

PM7_Electron_Affinity_ev 4.08

PM7_Ionization_Energy_ev 14.552

PM7_Energy_Gap_ev 10.472

PM7_Global_Hardness_ev 5.236

PM7_Global_Softness_ev 0.19098548510313215

PM7_Chemical_Potential_ev -9.316

PM7_Electronigativity_ev 9.316

PM7_Back_Donation_Energy_ev -1.309

PM7_Electrophilicity_ev 8.28761038961039

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

SMILES C(=O)(C)C(C)[NH+]1CCCC1

Canonical_SMILES C[C@@H](C(=O)C)[NH+]1CCCC1

InChI 1/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3/p+1/fC8H16NO/h9H/q+1

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

AuxInfo 1/1/N:7,6,2,3,4,5,8,1,9,10/E:(3,4)(5,6)/F:m/E:m/rA:26cCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;;s1s7;s4s5s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:.0687,3.5113,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.1413,4.489,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;1.0204,3.2043,0;.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;.3475,4.594,0;-.6302,4.384,0;-.2464,4.9778,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;-1.0438,2.5052,0;.835,1.9145,0;

Duplicates ChEBI192303_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192303_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192303_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192303_s0_p7.sdf

Formula	C₈H₁₆NO
MW	142.22
InChIKey	IXYTUYCLJBLYKD-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	1.08
logP	1.2118
PSA	21.51
MR	46.4297
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.7433
PM7_Total_Energy_ev	-1673.97512
PM7_Electronic_Energy_ev	-9580.03806
PM7_Dipole_Debye	3.72244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.552
PM7_LUMO_Energy_ev	-4.08
PM7_COSMO_Area_square_ang	189.05
PM7_COSMO_Volue_cubic_ang	198.63
PM7_Electron_Affinity_ev	4.08
PM7_Ionization_Energy_ev	14.552
PM7_Energy_Gap_ev	10.472
PM7_Global_Hardness_ev	5.236
PM7_Global_Softness_ev	0.19098548510313215
PM7_Chemical_Potential_ev	-9.316
PM7_Electronigativity_ev	9.316
PM7_Back_Donation_Energy_ev	-1.309
PM7_Electrophilicity_ev	8.28761038961039
OPENEYE_Name	(3~{S})-3-pyrrolidin-1-ium-1-ylbutan-2-one
SMILES	C(=O)(C)C(C)[NH+]1CCCC1
Canonical_SMILES	C[C@@H](C(=O)C)[NH+]1CCCC1
InChI	1/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3/p+1/fC8H16NO/h9H/q+1
InChI_3D	1S/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3/p+1/t7-/m0/s1
AuxInfo	1/1/N:7,6,2,3,4,5,8,1,9,10/E:(3,4)(5,6)/F:m/E:m/rA:26cCCCCCCCCN+OHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1;;s1s7;s4s5s8;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;/rC:.0687,3.5113,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.1413,4.489,0;-1.3437,3.5823,0;-.673,2.8406,0;.5008,1.5426,0;1.0204,3.2043,0;.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;.3475,4.594,0;-.6302,4.384,0;-.2464,4.9778,0;-.9729,3.9176,0;-1.7146,3.2469,0;-1.6791,3.9531,0;-1.0438,2.5052,0;.835,1.9145,0;
Duplicates	ChEBI192303_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192303_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192303_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192303_s0_p7.sdf