CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4628_p0 (1841)

Formula C₁₃H₁₉NO₂

MW 221.3

InChIKey YBQKKTNDAXVYGX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 3

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 1.29

logP 1.6704

PSA 29.54

MR 65.923

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.64432

PM7_Total_Energy_ev -2630.26385

PM7_Electronic_Energy_ev -18602.2415

PM7_Dipole_Debye 5.70286

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.796

PM7_LUMO_Energy_ev -0.007

PM7_COSMO_Area_square_ang 243.72

PM7_COSMO_Volue_cubic_ang 277.86

PM7_Electron_Affinity_ev 0.007

PM7_Ionization_Energy_ev 8.796

PM7_Energy_Gap_ev 8.789

PM7_Global_Hardness_ev 4.3945

PM7_Global_Softness_ev 0.22755717373990214

PM7_Chemical_Potential_ev -4.4015

PM7_Electronigativity_ev 4.4015

PM7_Back_Donation_Energy_ev -1.098625

PM7_Electrophilicity_ev 2.2042555751507567

OPENEYE_Name (1~{R},2~{S},4~{R},5~{S})-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3~{H}-pyran]-6'-one

SMILES C1=C(CC2(CC3CCC2CN3C)OC1=O)C

Canonical_SMILES CC1=CC(=O)O[C@@]2(C1)C[C@H]1CC[C@@H]2CN1C

InChI 1/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3

InChI_3D 1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11-,13+/m1/s1

AuxInfo 1/0/N:12,13,5,6,1,4,7,8,2,9,10,3,11,14,15,16/rA:35cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s5s8;s6s7;s4s7s9;s2;;s8s10s13;d3;s3s11;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;.002,1.4053,0;1.2188,-.7016,0;1.2123,2.1062,0;4.4013,1.3621,0;4.4296,2.7653,0;2.4383,2.8007,0;4.8602,1.3975,0;3.6492,.7031,0;3.6492,3.5094,0;2.4311,1.4047,0;-.864,1.9053,0;6.3783,3.6712,0;4.8602,2.8007,0;1.2191,-1.7016,0;2.4398,.0022,0;-.433,-.25,0;.8904,2.4888,0;1.5332,2.4897,0;4.8885,1.4743,0;4.6291,.917,0;4.6756,3.2006,0;4.9118,2.6332,0;1.9458,2.7146,0;2.2662,3.2702,0;5.3527,1.4838,0;5.0303,.9273,0;3.6487,.2031,0;3.6492,4.0094,0;-.614,2.3383,0;-1.114,1.4723,0;-1.297,2.1554,0;6.1296,4.105,0;6.627,3.2375,0;6.8121,3.92,0;

Duplicates ChEBI4628_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4628_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4628_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4628_p0.sdf

Formula	C₁₃H₁₉NO₂
MW	221.3
InChIKey	YBQKKTNDAXVYGX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	3
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	1.29
logP	1.6704
PSA	29.54
MR	65.923
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.64432
PM7_Total_Energy_ev	-2630.26385
PM7_Electronic_Energy_ev	-18602.2415
PM7_Dipole_Debye	5.70286
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.796
PM7_LUMO_Energy_ev	-0.007
PM7_COSMO_Area_square_ang	243.72
PM7_COSMO_Volue_cubic_ang	277.86
PM7_Electron_Affinity_ev	0.007
PM7_Ionization_Energy_ev	8.796
PM7_Energy_Gap_ev	8.789
PM7_Global_Hardness_ev	4.3945
PM7_Global_Softness_ev	0.22755717373990214
PM7_Chemical_Potential_ev	-4.4015
PM7_Electronigativity_ev	4.4015
PM7_Back_Donation_Energy_ev	-1.098625
PM7_Electrophilicity_ev	2.2042555751507567
OPENEYE_Name	(1~{R},2~{S},4~{R},5~{S})-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3~{H}-pyran]-6'-one
SMILES	C1=C(CC2(CC3CCC2CN3C)OC1=O)C
Canonical_SMILES	CC1=CC(=O)O[C@@]2(C1)C[C@H]1CC[C@@H]2CN1C
InChI	1/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3
InChI_3D	1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11-,13+/m1/s1
AuxInfo	1/0/N:12,13,5,6,1,4,7,8,2,9,10,3,11,14,15,16/rA:35cCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;;;s5s8;s6s7;s4s7s9;s2;;s8s10s13;d3;s3s11;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;.002,1.4053,0;1.2188,-.7016,0;1.2123,2.1062,0;4.4013,1.3621,0;4.4296,2.7653,0;2.4383,2.8007,0;4.8602,1.3975,0;3.6492,.7031,0;3.6492,3.5094,0;2.4311,1.4047,0;-.864,1.9053,0;6.3783,3.6712,0;4.8602,2.8007,0;1.2191,-1.7016,0;2.4398,.0022,0;-.433,-.25,0;.8904,2.4888,0;1.5332,2.4897,0;4.8885,1.4743,0;4.6291,.917,0;4.6756,3.2006,0;4.9118,2.6332,0;1.9458,2.7146,0;2.2662,3.2702,0;5.3527,1.4838,0;5.0303,.9273,0;3.6487,.2031,0;3.6492,4.0094,0;-.614,2.3383,0;-1.114,1.4723,0;-1.297,2.1554,0;6.1296,4.105,0;6.627,3.2375,0;6.8121,3.92,0;
Duplicates	ChEBI4628_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4628_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4628_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/ChEBI4628_p0.sdf