CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14783_t1 (12024)

Formula C₁₁H₁₃NO₆

MW 255.23

InChIKey ZXGIHWUHYINXLE-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 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.22

logP 0.1717

PSA 97.99

MR 60.678

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.05486

PM7_Total_Energy_ev -3483.09789

PM7_Electronic_Energy_ev -20523.81111

PM7_Dipole_Debye 5.34946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.155

PM7_LUMO_Energy_ev -1.469

PM7_COSMO_Area_square_ang 276.31

PM7_COSMO_Volue_cubic_ang 287.39

PM7_Electron_Affinity_ev 1.469

PM7_Ionization_Energy_ev 8.155

PM7_Energy_Gap_ev 6.686

PM7_Global_Hardness_ev 3.343

PM7_Global_Softness_ev 0.2991325157044571

PM7_Chemical_Potential_ev -4.812

PM7_Electronigativity_ev 4.812

PM7_Back_Donation_Energy_ev -0.83575

PM7_Electrophilicity_ev 3.4632581513610528

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

SMILES c1(ccc(n1CCOC(=O)C=CC(=O)OC)O)O

Canonical_SMILES COC(=O)/C=C/C(=O)OCCn1c(O)ccc1O

InChI 1/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h2-5,13-14H,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/h2-5,13-14H,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;d1;d2s7;;;s10;s1s2s10;s1;s2;d5;d6;s5s9;s6s11;s3;s4;s7;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;/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;-.2944,-.4041,0;1.2949,-.4049,0;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;-1.6291,.9257,0;2.3694,1.7484,0;

Duplicates DB14783_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14783_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14783_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14783_t1.sdf

Formula	C₁₁H₁₃NO₆
MW	255.23
InChIKey	ZXGIHWUHYINXLE-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	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.22
logP	0.1717
PSA	97.99
MR	60.678
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.05486
PM7_Total_Energy_ev	-3483.09789
PM7_Electronic_Energy_ev	-20523.81111
PM7_Dipole_Debye	5.34946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.155
PM7_LUMO_Energy_ev	-1.469
PM7_COSMO_Area_square_ang	276.31
PM7_COSMO_Volue_cubic_ang	287.39
PM7_Electron_Affinity_ev	1.469
PM7_Ionization_Energy_ev	8.155
PM7_Energy_Gap_ev	6.686
PM7_Global_Hardness_ev	3.343
PM7_Global_Softness_ev	0.2991325157044571
PM7_Chemical_Potential_ev	-4.812
PM7_Electronigativity_ev	4.812
PM7_Back_Donation_Energy_ev	-0.83575
PM7_Electrophilicity_ev	3.4632581513610528
OPENEYE_Name	~{O}4-[2-(2,5-dihydroxypyrrol-1-yl)ethyl] ~{O}1-methyl (~{E})-but-2-enedioate
SMILES	c1(ccc(n1CCOC(=O)C=CC(=O)OC)O)O
Canonical_SMILES	COC(=O)/C=C/C(=O)OCCn1c(O)ccc1O
InChI	1/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h2-5,13-14H,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/h2-5,13-14H,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;d1;d2s7;;;s10;s1s2s10;s1;s2;d5;d6;s5s9;s6s11;s3;s4;s7;s8;s9;s9;s9;s10;s10;s11;s11;s13;s14;/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;-.2944,-.4041,0;1.2949,-.4049,0;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;-1.6291,.9257,0;2.3694,1.7484,0;
Duplicates	DB14783_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14783_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14783_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14783_t1.sdf