CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184336_s0_p0 (99069)

Formula C₁₃H₂₁NO₂

MW 223.31

InChIKey KUBGFNFNLFGTGA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 1.7503

PSA 29.54

MR 66.397

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.05152

PM7_Total_Energy_ev -2657.79568

PM7_Electronic_Energy_ev -19359.24929

PM7_Dipole_Debye 4.20317

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.707

PM7_LUMO_Energy_ev 1.068

PM7_COSMO_Area_square_ang 245.56

PM7_COSMO_Volue_cubic_ang 285.31

PM7_Electron_Affinity_ev -1.068

PM7_Ionization_Energy_ev 8.707

PM7_Energy_Gap_ev 9.775

PM7_Global_Hardness_ev 4.8875

PM7_Global_Softness_ev 0.20460358056265984

PM7_Chemical_Potential_ev -3.8195

PM7_Electronigativity_ev 3.8195

PM7_Back_Donation_Energy_ev -1.221875

PM7_Electrophilicity_ev 1.4924378772378517

OPENEYE_Name (1~{S},2~{R},4~{S},4'~{R},5~{R})-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,6'-tetrahydropyran]-2'-one

SMILES C1(=O)CC(CC2(O1)CC3CCC2CN3C)C

Canonical_SMILES C[C@H]1CC(=O)O[C@]2(C1)C[C@@H]1CC[C@H]2CN1C

InChI 1/C13H21NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h9-11H,3-8H2,1-2H3

InChI_3D 1S/C13H21NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h9-11H,3-8H2,1-2H3/t9-,10-,11-,13+/m0/s1

AuxInfo 1/0/N:12,13,3,4,2,5,6,7,9,8,10,1,11,14,15,16/rA:37cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s3s7;s2s5;s4s6;s5s6s8;s9;;s7s10s13;d1;s1s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:.002,1.4053,0;;4.4013,1.3621,0;4.4296,2.7653,0;2.4398,.0022,0;2.4383,2.8007,0;4.8602,1.3975,0;3.6492,.7031,0;1.2188,-.7016,0;3.6492,3.5094,0;2.4311,1.4047,0;1.8616,-1.4677,0;6.3783,3.6712,0;4.8602,2.8007,0;-.864,1.9053,0;1.2123,2.1062,0;-.1708,-.4699,0;-.4924,.0871,0;4.8885,1.4743,0;4.6291,.917,0;4.6756,3.2006,0;4.9118,2.6332,0;2.9319,.0909,0;2.6116,-.4674,0;1.9458,2.7146,0;2.2662,3.2702,0;5.3527,1.4838,0;5.0303,.9273,0;3.6487,.2031,0;.8976,-1.0848,0;3.6492,4.0094,0;2.2446,-1.1463,0;1.4785,-1.789,0;2.1829,-1.8507,0;6.1296,4.105,0;6.627,3.2375,0;6.8121,3.92,0;

Duplicates ChEBI184336_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184336_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184336_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184336_s0_p0.sdf

Formula	C₁₃H₂₁NO₂
MW	223.31
InChIKey	KUBGFNFNLFGTGA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	1.7503
PSA	29.54
MR	66.397
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.05152
PM7_Total_Energy_ev	-2657.79568
PM7_Electronic_Energy_ev	-19359.24929
PM7_Dipole_Debye	4.20317
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.707
PM7_LUMO_Energy_ev	1.068
PM7_COSMO_Area_square_ang	245.56
PM7_COSMO_Volue_cubic_ang	285.31
PM7_Electron_Affinity_ev	-1.068
PM7_Ionization_Energy_ev	8.707
PM7_Energy_Gap_ev	9.775
PM7_Global_Hardness_ev	4.8875
PM7_Global_Softness_ev	0.20460358056265984
PM7_Chemical_Potential_ev	-3.8195
PM7_Electronigativity_ev	3.8195
PM7_Back_Donation_Energy_ev	-1.221875
PM7_Electrophilicity_ev	1.4924378772378517
OPENEYE_Name	(1~{S},2~{R},4~{S},4'~{R},5~{R})-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,6'-tetrahydropyran]-2'-one
SMILES	C1(=O)CC(CC2(O1)CC3CCC2CN3C)C
Canonical_SMILES	C[C@H]1CC(=O)O[C@]2(C1)C[C@@H]1CC[C@H]2CN1C
InChI	1/C13H21NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h9-11H,3-8H2,1-2H3
InChI_3D	1S/C13H21NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h9-11H,3-8H2,1-2H3/t9-,10-,11-,13+/m0/s1
AuxInfo	1/0/N:12,13,3,4,2,5,6,7,9,8,10,1,11,14,15,16/rA:37cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s3;;;;s3s7;s2s5;s4s6;s5s6s8;s9;;s7s10s13;d1;s1s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:.002,1.4053,0;;4.4013,1.3621,0;4.4296,2.7653,0;2.4398,.0022,0;2.4383,2.8007,0;4.8602,1.3975,0;3.6492,.7031,0;1.2188,-.7016,0;3.6492,3.5094,0;2.4311,1.4047,0;1.8616,-1.4677,0;6.3783,3.6712,0;4.8602,2.8007,0;-.864,1.9053,0;1.2123,2.1062,0;-.1708,-.4699,0;-.4924,.0871,0;4.8885,1.4743,0;4.6291,.917,0;4.6756,3.2006,0;4.9118,2.6332,0;2.9319,.0909,0;2.6116,-.4674,0;1.9458,2.7146,0;2.2662,3.2702,0;5.3527,1.4838,0;5.0303,.9273,0;3.6487,.2031,0;.8976,-1.0848,0;3.6492,4.0094,0;2.2446,-1.1463,0;1.4785,-1.789,0;2.1829,-1.8507,0;6.1296,4.105,0;6.627,3.2375,0;6.8121,3.92,0;
Duplicates	ChEBI184336_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184336_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184336_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184336_s0_p0.sdf