CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00480_s0 (504)

Formula C₁₃H₁₃N₃O₃

MW 259.26

InChIKey GOTYRUGSSMKFNF-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.61

logP 0.8777

PSA 92.5

MR 74.9346

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.25769

PM7_Total_Energy_ev -3217.4077

PM7_Electronic_Energy_ev -21203.78054

PM7_Dipole_Debye 4.84029

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.82

PM7_LUMO_Energy_ev -0.627

PM7_COSMO_Area_square_ang 266.16

PM7_COSMO_Volue_cubic_ang 291.72

PM7_Electron_Affinity_ev 0.627

PM7_Ionization_Energy_ev 8.82

PM7_Energy_Gap_ev 8.193

PM7_Global_Hardness_ev 4.0965

PM7_Global_Softness_ev 0.24411082631514708

PM7_Chemical_Potential_ev -4.7235

PM7_Electronigativity_ev 4.7235

PM7_Back_Donation_Energy_ev -1.024125

PM7_Electrophilicity_ev 2.723233522519224

OPENEYE_Name (3~{S})-3-(4-amino-1-oxo-isoindolin-2-yl)piperidine-2,6-dione

SMILES c1cc2c(c(c1)N)CN(C2=O)C3C(=O)NC(=O)CC3

Canonical_SMILES O=C1CC[C@@H](C(=O)N1)N1Cc2c(C1=O)cccc2N

InChI 1/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/f/h15H

InChI_3D 1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/t10-/m0/s1

AuxInfo 1/1/N:1,2,3,12,11,10,4,5,6,13,8,9,7,16,14,15,18,19,17/F:m/rA:32cCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;;s5;s8;s11;s9s12;s8s9;s7s10s13;s6;d7;d8;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;/rC:;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;5.0358,.5023,0;6.7536,.2013,0;3.2858,.5022,0;.868,2.5137,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;2.4905,1.7736,0;3.1268,1.5668,0;5.2419,-1.4491,0;5.8749,-1.5629,0;4.3935,-.3113,0;4.6119,-.915,0;4.9494,.9948,0;7.2238,.3715,0;.435,2.7637,0;1.301,2.7637,0;

Duplicates DB00480_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00480_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00480_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00480_s0.sdf

Formula	C₁₃H₁₃N₃O₃
MW	259.26
InChIKey	GOTYRUGSSMKFNF-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.61
logP	0.8777
PSA	92.5
MR	74.9346
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.25769
PM7_Total_Energy_ev	-3217.4077
PM7_Electronic_Energy_ev	-21203.78054
PM7_Dipole_Debye	4.84029
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.82
PM7_LUMO_Energy_ev	-0.627
PM7_COSMO_Area_square_ang	266.16
PM7_COSMO_Volue_cubic_ang	291.72
PM7_Electron_Affinity_ev	0.627
PM7_Ionization_Energy_ev	8.82
PM7_Energy_Gap_ev	8.193
PM7_Global_Hardness_ev	4.0965
PM7_Global_Softness_ev	0.24411082631514708
PM7_Chemical_Potential_ev	-4.7235
PM7_Electronigativity_ev	4.7235
PM7_Back_Donation_Energy_ev	-1.024125
PM7_Electrophilicity_ev	2.723233522519224
OPENEYE_Name	(3~{S})-3-(4-amino-1-oxo-isoindolin-2-yl)piperidine-2,6-dione
SMILES	c1cc2c(c(c1)N)CN(C2=O)C3C(=O)NC(=O)CC3
Canonical_SMILES	O=C1CC[C@@H](C(=O)N1)N1Cc2c(C1=O)cccc2N
InChI	1/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/f/h15H
InChI_3D	1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/t10-/m0/s1
AuxInfo	1/1/N:1,2,3,12,11,10,4,5,6,13,8,9,7,16,14,15,18,19,17/F:m/rA:32cCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;;s5;s8;s11;s9s12;s8s9;s7s10s13;s6;d7;d8;d9;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;/rC:;.868,-.4979,0;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,1.5137,0;2.6938,-.3126,0;6.5714,-.7871,0;5.981,.8443,0;2.6938,1.3168,0;5.6261,-1.1292,0;4.8632,-.4827,0;5.0358,.5023,0;6.7536,.2013,0;3.2858,.5022,0;.868,2.5137,0;3.0028,-1.2637,0;7.3343,-1.4336,0;6.1536,1.8293,0;-.4327,-.2506,0;.8677,-.9979,0;-.4337,1.2545,0;2.4905,1.7736,0;3.1268,1.5668,0;5.2419,-1.4491,0;5.8749,-1.5629,0;4.3935,-.3113,0;4.6119,-.915,0;4.9494,.9948,0;7.2238,.3715,0;.435,2.7637,0;1.301,2.7637,0;
Duplicates	DB00480_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00480_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00480_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00480_s0.sdf