CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01041_s0 (1218)

Formula C₁₃H₁₀N₂O₄

MW 258.23

InChIKey UEJJHQNACJXSKW-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0

logP 0.3545

PSA 83.55

MR 70.9517

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.4262

PM7_Total_Energy_ev -3285.60437

PM7_Electronic_Energy_ev -20986.33078

PM7_Dipole_Debye 5.00536

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.557

PM7_LUMO_Energy_ev -1.625

PM7_COSMO_Area_square_ang 254.26

PM7_COSMO_Volue_cubic_ang 280.55

PM7_Electron_Affinity_ev 1.625

PM7_Ionization_Energy_ev 10.557

PM7_Energy_Gap_ev 8.932

PM7_Global_Hardness_ev 4.466

PM7_Global_Softness_ev 0.2239140170174653

PM7_Chemical_Potential_ev -6.091

PM7_Electronigativity_ev 6.091

PM7_Back_Donation_Energy_ev -1.1165

PM7_Electrophilicity_ev 4.153636475593372

OPENEYE_Name 2-[(3~{S})-2,6-dioxo-3-piperidyl]isoindoline-1,3-dione

SMILES c1ccc2c(c1)C(=O)N(C2=O)C3C(=O)NC(=O)CC3

Canonical_SMILES O=C1CC[C@@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2

InChI 1/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/f/h14H

InChI_3D 1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1

AuxInfo 1/1/N:1,2,3,4,12,11,5,6,13,9,10,7,8,14,15,18,19,16,17/E:(1,2)(3,4)(7,8)(12,13)(18,19)/F:m/E:m/rA:29cCCCCCCCCCCCCCNNOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s11;s10s12;s9s10;s7s8s13;d7;d8;d9;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;6.7536,-.2023,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;7.2238,-.3724,0;

Duplicates DB01041_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01041_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01041_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01041_s0.sdf

Formula	C₁₃H₁₀N₂O₄
MW	258.23
InChIKey	UEJJHQNACJXSKW-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0
logP	0.3545
PSA	83.55
MR	70.9517
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.4262
PM7_Total_Energy_ev	-3285.60437
PM7_Electronic_Energy_ev	-20986.33078
PM7_Dipole_Debye	5.00536
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.557
PM7_LUMO_Energy_ev	-1.625
PM7_COSMO_Area_square_ang	254.26
PM7_COSMO_Volue_cubic_ang	280.55
PM7_Electron_Affinity_ev	1.625
PM7_Ionization_Energy_ev	10.557
PM7_Energy_Gap_ev	8.932
PM7_Global_Hardness_ev	4.466
PM7_Global_Softness_ev	0.2239140170174653
PM7_Chemical_Potential_ev	-6.091
PM7_Electronigativity_ev	6.091
PM7_Back_Donation_Energy_ev	-1.1165
PM7_Electrophilicity_ev	4.153636475593372
OPENEYE_Name	2-[(3~{S})-2,6-dioxo-3-piperidyl]isoindoline-1,3-dione
SMILES	c1ccc2c(c1)C(=O)N(C2=O)C3C(=O)NC(=O)CC3
Canonical_SMILES	O=C1CC[C@@H](C(=O)N1)N1C(=O)c2c(C1=O)cccc2
InChI	1/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/f/h14H
InChI_3D	1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m0/s1
AuxInfo	1/1/N:1,2,3,4,12,11,5,6,13,9,10,7,8,14,15,18,19,16,17/E:(1,2)(3,4)(7,8)(12,13)(18,19)/F:m/E:m/rA:29cCCCCCCCCCCCCCNNOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s11;s10s12;s9s10;s7s8s13;d7;d8;d9;d10;s1;s2;s3;s4;s11;s11;s12;s12;s13;s14;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;2.6938,.311,0;2.6938,-1.3184,0;6.5712,.7861,0;5.9811,-.8454,0;5.626,1.128,0;4.863,.4815,0;5.0358,-.5035,0;6.7536,-.2023,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;7.3341,1.4327,0;6.1538,-1.8304,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;.8677,-2.0037,0;5.2417,1.4479,0;5.8747,1.5618,0;4.3934,.31,0;4.6118,.9138,0;4.9495,-.996,0;7.2238,-.3724,0;
Duplicates	DB01041_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01041_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01041_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01041_s0.sdf