CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00832_s0_t0 (940)

Formula C₁₁H₁₁NO₂

MW 189.21

InChIKey WLWFNJKHKGIJNW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 26

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 0.93

logP 1.0968

PSA 37.38

MR 55.733

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -57.0106

PM7_Total_Energy_ev -2276.63266

PM7_Electronic_Energy_ev -13142.63749

PM7_Dipole_Debye 1.63346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.891

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 216.61

PM7_COSMO_Volue_cubic_ang 229.37

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 9.891

PM7_Energy_Gap_ev 9.686

PM7_Global_Hardness_ev 4.843

PM7_Global_Softness_ev 0.20648358455502788

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.21075

PM7_Electrophilicity_ev 2.6308387363204626

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

SMILES c1ccc(cc1)C2C(=O)N(C(=O)C2)C

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

InChI 1/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

InChI_3D 1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m0/s1

AuxInfo 1/0/N:11,1,2,3,4,5,9,6,10,7,8,12,13,14/E:(3,4)(5,6)/rA:25cCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6s8s9;;s7s8s11;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s11;/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;.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;1.4904,-.1047,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;

Duplicates DB00832_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00832_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00832_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00832_s0_t0.sdf

Formula	C₁₁H₁₁NO₂
MW	189.21
InChIKey	WLWFNJKHKGIJNW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	26
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	0.93
logP	1.0968
PSA	37.38
MR	55.733
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-57.0106
PM7_Total_Energy_ev	-2276.63266
PM7_Electronic_Energy_ev	-13142.63749
PM7_Dipole_Debye	1.63346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.891
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	216.61
PM7_COSMO_Volue_cubic_ang	229.37
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	9.891
PM7_Energy_Gap_ev	9.686
PM7_Global_Hardness_ev	4.843
PM7_Global_Softness_ev	0.20648358455502788
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.21075
PM7_Electrophilicity_ev	2.6308387363204626
OPENEYE_Name	(3~{S})-1-methyl-3-phenyl-pyrrolidine-2,5-dione
SMILES	c1ccc(cc1)C2C(=O)N(C(=O)C2)C
Canonical_SMILES	CN1C(=O)C[C@H](C1=O)c1ccccc1
InChI	1/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChI_3D	1S/C11H11NO2/c1-12-10(13)7-9(11(12)14)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m0/s1
AuxInfo	1/0/N:11,1,2,3,4,5,9,6,10,7,8,12,13,14/E:(3,4)(5,6)/rA:25cCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s6s8s9;;s7s8s11;d7;d8;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s11;/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;.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;1.4904,-.1047,0;-.0007,2.5418,0;.9993,2.5434,0;.4985,3.0426,0;
Duplicates	DB00832_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00832_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00832_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00832_s0_t0.sdf