CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187525_t1 (101941)

Formula C₁₃H₁₄N₂O₄

MW 262.26

InChIKey UNUZSTXYJHVUGO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.2343

PSA 74.93

MR 70.0375

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.30446

PM7_Total_Energy_ev -3336.29437

PM7_Electronic_Energy_ev -21309.23895

PM7_Dipole_Debye 10.95594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.089

PM7_LUMO_Energy_ev -0.582

PM7_COSMO_Area_square_ang 282.12

PM7_COSMO_Volue_cubic_ang 301.23

PM7_Electron_Affinity_ev 0.582

PM7_Ionization_Energy_ev 8.089

PM7_Energy_Gap_ev 7.507

PM7_Global_Hardness_ev 3.7535

PM7_Global_Softness_ev 0.2664180098574664

PM7_Chemical_Potential_ev -4.3355

PM7_Electronigativity_ev 4.3355

PM7_Back_Donation_Energy_ev -0.938375

PM7_Electrophilicity_ev 2.5038710869854803

OPENEYE_Name (2,5-dihydroxypyrrol-1-yl) 4-(dimethylamino)benzoate

SMILES c1cc(ccc1C(=O)On2c(ccc2O)O)N(C)C

Canonical_SMILES CN(c1ccc(cc1)C(=O)On1c(O)ccc1O)C

InChI 1/C13H14N2O4/c1-14(2)10-5-3-9(4-6-10)13(18)19-15-11(16)7-8-12(15)17/h3-8,16-17H,1-2H3

InChI_3D 1S/C13H14N2O4/c1-14(2)10-5-3-9(4-6-10)13(18)19-15-11(16)7-8-12(15)17/h3-8,16-17H,1-2H3

AuxInfo 1/0/N:12,13,1,2,3,4,10,11,5,6,7,8,9,15,14,16,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(11,12)(16,17)/rA:33nCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;d7;d8s10;;;s7s8;s6s12s13;s7;s8;d9;s9s14;s1;s2;s3;s4;s10;s11;s12;s12;s12;s13;s13;s13;s16;s17;/rC:-1.2373,4.5374,0;.4977,4.5401,0;-1.2388,5.5426,0;.4962,5.5453,0;-.369,4.0413,0;-.3721,6.0517,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;;1.0015,0,0;.4916,7.553,0;-1.2404,7.5503,0;.5008,1.5426,0;-.3736,7.0517,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.2328,2.54,0;.4993,2.5426,0;-1.6696,4.2862,0;.9307,4.2901,0;-1.673,5.7907,0;.9295,5.7947,0;-.2944,-.4041,0;1.2949,-.4049,0;.7423,7.1204,0;.241,7.9856,0;.9242,7.8037,0;-.9911,7.9837,0;-1.6738,7.7997,0;-1.4898,7.117,0;-1.6291,.9257,0;2.3694,1.7484,0;

Duplicates ChEBI187525_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187525_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187525_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187525_t1.sdf

Formula	C₁₃H₁₄N₂O₄
MW	262.26
InChIKey	UNUZSTXYJHVUGO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.2343
PSA	74.93
MR	70.0375
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.30446
PM7_Total_Energy_ev	-3336.29437
PM7_Electronic_Energy_ev	-21309.23895
PM7_Dipole_Debye	10.95594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.089
PM7_LUMO_Energy_ev	-0.582
PM7_COSMO_Area_square_ang	282.12
PM7_COSMO_Volue_cubic_ang	301.23
PM7_Electron_Affinity_ev	0.582
PM7_Ionization_Energy_ev	8.089
PM7_Energy_Gap_ev	7.507
PM7_Global_Hardness_ev	3.7535
PM7_Global_Softness_ev	0.2664180098574664
PM7_Chemical_Potential_ev	-4.3355
PM7_Electronigativity_ev	4.3355
PM7_Back_Donation_Energy_ev	-0.938375
PM7_Electrophilicity_ev	2.5038710869854803
OPENEYE_Name	(2,5-dihydroxypyrrol-1-yl) 4-(dimethylamino)benzoate
SMILES	c1cc(ccc1C(=O)On2c(ccc2O)O)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)C(=O)On1c(O)ccc1O)C
InChI	1/C13H14N2O4/c1-14(2)10-5-3-9(4-6-10)13(18)19-15-11(16)7-8-12(15)17/h3-8,16-17H,1-2H3
InChI_3D	1S/C13H14N2O4/c1-14(2)10-5-3-9(4-6-10)13(18)19-15-11(16)7-8-12(15)17/h3-8,16-17H,1-2H3
AuxInfo	1/0/N:12,13,1,2,3,4,10,11,5,6,7,8,9,15,14,16,17,18,19/E:(1,2)(3,4)(5,6)(7,8)(11,12)(16,17)/rA:33nCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s5;d7;d8s10;;;s7s8;s6s12s13;s7;s8;d9;s9s14;s1;s2;s3;s4;s10;s11;s12;s12;s12;s13;s13;s13;s16;s17;/rC:-1.2373,4.5374,0;.4977,4.5401,0;-1.2388,5.5426,0;.4962,5.5453,0;-.369,4.0413,0;-.3721,6.0517,0;-.3065,.9518,0;1.3133,.9518,0;-.3675,3.0413,0;;1.0015,0,0;.4916,7.553,0;-1.2404,7.5503,0;.5008,1.5426,0;-.3736,7.0517,0;-1.2577,1.2604,0;2.2648,1.2595,0;-1.2328,2.54,0;.4993,2.5426,0;-1.6696,4.2862,0;.9307,4.2901,0;-1.673,5.7907,0;.9295,5.7947,0;-.2944,-.4041,0;1.2949,-.4049,0;.7423,7.1204,0;.241,7.9856,0;.9242,7.8037,0;-.9911,7.9837,0;-1.6738,7.7997,0;-1.4898,7.117,0;-1.6291,.9257,0;2.3694,1.7484,0;
Duplicates	ChEBI187525_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187525_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187525_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187525_t1.sdf