CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9132_p0 (4113)

Formula C₁₂H₁₃NO₂

MW 203.24

InChIKey YWAAZZCPWLHJAN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

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 2.39

logP 1.6733

PSA 29.54

MR 59.5745

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -44.21423

PM7_Total_Energy_ev -2425.78561

PM7_Electronic_Energy_ev -15428.15875

PM7_Dipole_Debye 3.78166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.488

PM7_LUMO_Energy_ev -0.755

PM7_COSMO_Area_square_ang 222.09

PM7_COSMO_Volue_cubic_ang 244.67

PM7_Electron_Affinity_ev 0.755

PM7_Ionization_Energy_ev 9.488

PM7_Energy_Gap_ev 8.733

PM7_Global_Hardness_ev 4.3665

PM7_Global_Softness_ev 0.22901637467078897

PM7_Chemical_Potential_ev -5.1215

PM7_Electronigativity_ev 5.1215

PM7_Back_Donation_Energy_ev -1.091625

PM7_Electrophilicity_ev 3.003522529485858

OPENEYE_Name (1'~{R},3~{R})-1'-methylspiro[isobenzofuran-3,2'-pyrrolidine]-1-one

SMILES c1ccc2c(c1)C(=O)OC23CCCN3C

Canonical_SMILES CN1CCC[C@@]21OC(=O)c1c2cccc1

InChI 1/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3

InChI_3D 1S/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3/t12-/m1/s1

AuxInfo 1/0/N:12,1,2,8,3,4,9,10,5,6,7,11,13,14,15/rA:28cCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s6s9;;s10s11s12;d7;s7s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.4781,-1.0739,0;1.8383,-4.0844,0;2.3383,-3.2183,0;.8601,-3.8765,0;1.6691,-2.4752,0;-.76,-2.0069,0;.7556,-2.8819,0;3.2213,-.4048,0;2.5827,-2.0685,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.295,-4.2877,0;1.6838,-4.5599,0;2.6728,-2.8468,0;2.7428,-3.5122,0;.8078,-4.3737,0;.3601,-3.8765,0;-1.01,-2.4399,0;-.51,-1.5739,0;-1.193,-1.7569,0;

Duplicates ChEBI9132_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9132_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9132_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9132_p0.sdf

Formula	C₁₂H₁₃NO₂
MW	203.24
InChIKey	YWAAZZCPWLHJAN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
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	2.39
logP	1.6733
PSA	29.54
MR	59.5745
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-44.21423
PM7_Total_Energy_ev	-2425.78561
PM7_Electronic_Energy_ev	-15428.15875
PM7_Dipole_Debye	3.78166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.488
PM7_LUMO_Energy_ev	-0.755
PM7_COSMO_Area_square_ang	222.09
PM7_COSMO_Volue_cubic_ang	244.67
PM7_Electron_Affinity_ev	0.755
PM7_Ionization_Energy_ev	9.488
PM7_Energy_Gap_ev	8.733
PM7_Global_Hardness_ev	4.3665
PM7_Global_Softness_ev	0.22901637467078897
PM7_Chemical_Potential_ev	-5.1215
PM7_Electronigativity_ev	5.1215
PM7_Back_Donation_Energy_ev	-1.091625
PM7_Electrophilicity_ev	3.003522529485858
OPENEYE_Name	(1'~{R},3~{R})-1'-methylspiro[isobenzofuran-3,2'-pyrrolidine]-1-one
SMILES	c1ccc2c(c1)C(=O)OC23CCCN3C
Canonical_SMILES	CN1CCC[C@@]21OC(=O)c1c2cccc1
InChI	1/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3
InChI_3D	1S/C12H13NO2/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(14)15-12/h2-3,5-6H,4,7-8H2,1H3/t12-/m1/s1
AuxInfo	1/0/N:12,1,2,8,3,4,9,10,5,6,7,11,13,14,15/rA:28cCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s8;s6s9;;s10s11s12;d7;s7s11;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;-.5,-.866,0;1,0,0;0,-1.7321,0;1.5,-.866,0;1,-1.7321,0;2.4781,-1.0739,0;1.8383,-4.0844,0;2.3383,-3.2183,0;.8601,-3.8765,0;1.6691,-2.4752,0;-.76,-2.0069,0;.7556,-2.8819,0;3.2213,-.4048,0;2.5827,-2.0685,0;-.25,.433,0;-1,-.866,0;1.25,.433,0;-.25,-2.1651,0;2.295,-4.2877,0;1.6838,-4.5599,0;2.6728,-2.8468,0;2.7428,-3.5122,0;.8078,-4.3737,0;.3601,-3.8765,0;-1.01,-2.4399,0;-.51,-1.5739,0;-1.193,-1.7569,0;
Duplicates	ChEBI9132_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9132_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9132_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9132_p0.sdf