CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14783_t0 (12023)

Formula C₁₁H₁₃NO₆

MW 255.23

InChIKey YIMYDTCOUQIDMT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.89

logP -0.6543

PSA 89.98

MR 62.184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -228.61426

PM7_Total_Energy_ev -3484.76523

PM7_Electronic_Energy_ev -20477.42781

PM7_Dipole_Debye 1.68239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.64

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 280.66

PM7_COSMO_Volue_cubic_ang 290.9

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 10.64

PM7_Energy_Gap_ev 9.48

PM7_Global_Hardness_ev 4.74

PM7_Global_Softness_ev 0.2109704641350211

PM7_Chemical_Potential_ev -5.9

PM7_Electronigativity_ev 5.9

PM7_Back_Donation_Energy_ev -1.185

PM7_Electrophilicity_ev 3.6719409282700424

OPENEYE_Name ~{O}4-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] ~{O}1-methyl (~{E})-but-2-enedioate

SMILES C1(=O)CCC(=O)N1CCOC(=O)C=CC(=O)OC

Canonical_SMILES COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O

InChI 1/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3

InChI_3D 1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3/b5-4+

AuxInfo 1/0/N:9,7,8,3,4,10,11,1,2,5,6,12,13,14,15,16,17,18/E:(2,3)(8,9)(13,14)/rA:31nCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;;w3;s3;s4;s1;s2s7;;;s10;s1s2s10;d1;d2;d5;d6;s5s9;s6s11;s3;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:-.3065,.9518,0;1.3133,.9518,0;2.2252,6.5452,0;1.3599,6.0439,0;3.092,6.0466,0;1.3615,5.0439,0;;1.0015,0,0;3.9603,4.5479,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.9573,6.5479,0;2.2283,4.5452,0;3.0935,5.0466,0;.4962,4.5426,0;2.2244,7.0452,0;.9266,6.2933,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;4.2097,4.9813,0;3.711,4.1145,0;4.3937,4.2986,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;

Duplicates DB14783_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14783_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14783_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14783_t0.sdf

Formula	C₁₁H₁₃NO₆
MW	255.23
InChIKey	YIMYDTCOUQIDMT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.89
logP	-0.6543
PSA	89.98
MR	62.184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-228.61426
PM7_Total_Energy_ev	-3484.76523
PM7_Electronic_Energy_ev	-20477.42781
PM7_Dipole_Debye	1.68239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.64
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	280.66
PM7_COSMO_Volue_cubic_ang	290.9
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	10.64
PM7_Energy_Gap_ev	9.48
PM7_Global_Hardness_ev	4.74
PM7_Global_Softness_ev	0.2109704641350211
PM7_Chemical_Potential_ev	-5.9
PM7_Electronigativity_ev	5.9
PM7_Back_Donation_Energy_ev	-1.185
PM7_Electrophilicity_ev	3.6719409282700424
OPENEYE_Name	~{O}4-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] ~{O}1-methyl (~{E})-but-2-enedioate
SMILES	C1(=O)CCC(=O)N1CCOC(=O)C=CC(=O)OC
Canonical_SMILES	COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O
InChI	1/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3
InChI_3D	1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3/b5-4+
AuxInfo	1/0/N:9,7,8,3,4,10,11,1,2,5,6,12,13,14,15,16,17,18/E:(2,3)(8,9)(13,14)/rA:31nCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHH/rB:;;w3;s3;s4;s1;s2s7;;;s10;s1s2s10;d1;d2;d5;d6;s5s9;s6s11;s3;s4;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:-.3065,.9518,0;1.3133,.9518,0;2.2252,6.5452,0;1.3599,6.0439,0;3.092,6.0466,0;1.3615,5.0439,0;;1.0015,0,0;3.9603,4.5479,0;.4993,2.5426,0;.4977,3.5426,0;.5008,1.5426,0;-1.2577,1.2604,0;2.2648,1.2595,0;3.9573,6.5479,0;2.2283,4.5452,0;3.0935,5.0466,0;.4962,4.5426,0;2.2244,7.0452,0;.9266,6.2933,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;4.2097,4.9813,0;3.711,4.1145,0;4.3937,4.2986,0;.9993,2.5434,0;-.0007,2.5418,0;-.0023,3.5418,0;.9977,3.5434,0;
Duplicates	DB14783_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14783_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14783_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14783_t0.sdf