CompChem-Database: compound details

CompChem-Database: details for selected entry

DB05246_s0 (5376)

Formula C₁₂H₁₃NO₂

MW 203.24

InChIKey AJXPJJZHWIXJCJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 1.2709

PSA 37.38

MR 60.423

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.91363

PM7_Total_Energy_ev -2426.6073

PM7_Electronic_Energy_ev -14974.87292

PM7_Dipole_Debye 1.71974

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.872

PM7_LUMO_Energy_ev -0.086

PM7_COSMO_Area_square_ang 228.87

PM7_COSMO_Volue_cubic_ang 248.94

PM7_Electron_Affinity_ev 0.086

PM7_Ionization_Energy_ev 9.872

PM7_Energy_Gap_ev 9.786

PM7_Global_Hardness_ev 4.893

PM7_Global_Softness_ev 0.20437359493153484

PM7_Chemical_Potential_ev -4.979

PM7_Electronigativity_ev 4.979

PM7_Back_Donation_Energy_ev -1.22325

PM7_Electrophilicity_ev 2.533255773554057

OPENEYE_Name (3~{S})-1,3-dimethyl-3-phenyl-pyrrolidine-2,5-dione

SMILES c1ccc(cc1)C2(C(=O)N(C(=O)C2)C)C

Canonical_SMILES CN1C(=O)C[C@@](C1=O)(C)c1ccccc1

InChI 1/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3

InChI_3D 1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3/t12-/m0/s1

AuxInfo 1/0/N:11,12,1,2,3,4,5,9,6,7,8,10,13,14,15/E:(4,5)(6,7)/rA:28cCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6s8s9;s10;;s7s8s12;d7;d8;s1;s2;s3;s4;s5;s9;s9;s11;s11;s11;s12;s12;s12;/rC:.6054,-3.7395,0;-.2049,-3.1534,0;1.5205,-3.3361,0;-.099,-2.1538,0;1.6264,-2.3365,0;.8172,-1.7403,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;1.9793,-.2095,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5528,-4.2367,0;-.6615,-3.357,0;1.9243,-3.6309,0;-.5041,-1.8607,0;2.0839,-2.1349,0;.0518,-.4973,0;-.4893,-.1031,0;2.0841,.2794,0;1.8746,-.6984,0;2.4682,-.3142,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;

Duplicates DB05246_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05246_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05246_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05246_s0.sdf

Formula	C₁₂H₁₃NO₂
MW	203.24
InChIKey	AJXPJJZHWIXJCJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	1.2709
PSA	37.38
MR	60.423
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.91363
PM7_Total_Energy_ev	-2426.6073
PM7_Electronic_Energy_ev	-14974.87292
PM7_Dipole_Debye	1.71974
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.872
PM7_LUMO_Energy_ev	-0.086
PM7_COSMO_Area_square_ang	228.87
PM7_COSMO_Volue_cubic_ang	248.94
PM7_Electron_Affinity_ev	0.086
PM7_Ionization_Energy_ev	9.872
PM7_Energy_Gap_ev	9.786
PM7_Global_Hardness_ev	4.893
PM7_Global_Softness_ev	0.20437359493153484
PM7_Chemical_Potential_ev	-4.979
PM7_Electronigativity_ev	4.979
PM7_Back_Donation_Energy_ev	-1.22325
PM7_Electrophilicity_ev	2.533255773554057
OPENEYE_Name	(3~{S})-1,3-dimethyl-3-phenyl-pyrrolidine-2,5-dione
SMILES	c1ccc(cc1)C2(C(=O)N(C(=O)C2)C)C
Canonical_SMILES	CN1C(=O)C[C@@](C1=O)(C)c1ccccc1
InChI	1/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3
InChI_3D	1S/C12H13NO2/c1-12(9-6-4-3-5-7-9)8-10(14)13(2)11(12)15/h3-7H,8H2,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:11,12,1,2,3,4,5,9,6,7,8,10,13,14,15/E:(4,5)(6,7)/rA:28cCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6s8s9;s10;;s7s8s12;d7;d8;s1;s2;s3;s4;s5;s9;s9;s11;s11;s11;s12;s12;s12;/rC:.6054,-3.7395,0;-.2049,-3.1534,0;1.5205,-3.3361,0;-.099,-2.1538,0;1.6264,-2.3365,0;.8172,-1.7403,0;-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;1.9793,-.2095,0;.4993,2.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;.5528,-4.2367,0;-.6615,-3.357,0;1.9243,-3.6309,0;-.5041,-1.8607,0;2.0839,-2.1349,0;.0518,-.4973,0;-.4893,-.1031,0;2.0841,.2794,0;1.8746,-.6984,0;2.4682,-.3142,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;
Duplicates	DB05246_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05246_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05246_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000005000-0000005249/DB05246_s0.sdf