CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189759 (103907)

Formula C₁₆H₁₃NO₄

MW 283.28

InChIKey ZHXRDXTYPCPBTI-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.8175

PSA 76.37

MR 80.6248

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.55573

PM7_Total_Energy_ev -3508.91588

PM7_Electronic_Energy_ev -23454.27211

PM7_Dipole_Debye 4.45671

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.514

PM7_LUMO_Energy_ev -1.858

PM7_COSMO_Area_square_ang 291.15

PM7_COSMO_Volue_cubic_ang 319.9

PM7_Electron_Affinity_ev 1.858

PM7_Ionization_Energy_ev 9.514

PM7_Energy_Gap_ev 7.656

PM7_Global_Hardness_ev 3.828

PM7_Global_Softness_ev 0.2612330198537095

PM7_Chemical_Potential_ev -5.686

PM7_Electronigativity_ev 5.686

PM7_Back_Donation_Energy_ev -0.957

PM7_Electrophilicity_ev 4.222909613375131

OPENEYE_Name 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid

SMILES c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCC(=O)O

Canonical_SMILES OC(=O)CCCn1c(=O)c2cccc3c2c(c1=O)ccc3

InChI 1/C16H13NO4/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21/h1-2,4-7H,3,8-9H2,(H,18,19)/f/h18H

InChI_3D 1S/C16H13NO4/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21/h1-2,4-7H,3,8-9H2,(H,18,19)

AuxInfo 1/1/N:1,2,15,3,4,5,6,14,16,7,9,10,13,8,11,12,17,20,21,18,19/E:(1,2)(4,5)(6,7)(11,12)(15,16)(18,19)(20,21)/F:1,2,15,3,4,5,6,14,16,7,9,10,13,8,11,12,17,21,20,18,19/E:(1,2)(4,5)(6,7)(11,12)(15,16)(20,21)/rA:34nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10;;s13;s14;s15;s11s12s16;d11;d12;d13;s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s21;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;1.8019,7.0191,0;1.7908,6.0191,0;1.7798,5.0192,0;1.7687,4.0192,0;1.7576,3.0193,0;.0145,3.032,0;3.4979,2.9961,0;2.6734,7.5094,0;.9415,7.5286,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9176,1.2517,0;2.2908,6.0136,0;1.2909,6.0247,0;2.2797,5.0136,0;1.2798,5.0247,0;2.2687,4.0137,0;1.2687,4.0248,0;.947,8.0286,0;

Duplicates ChEBI189759

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189759.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189759.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189759.sdf

Formula	C₁₆H₁₃NO₄
MW	283.28
InChIKey	ZHXRDXTYPCPBTI-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.8175
PSA	76.37
MR	80.6248
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.55573
PM7_Total_Energy_ev	-3508.91588
PM7_Electronic_Energy_ev	-23454.27211
PM7_Dipole_Debye	4.45671
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.514
PM7_LUMO_Energy_ev	-1.858
PM7_COSMO_Area_square_ang	291.15
PM7_COSMO_Volue_cubic_ang	319.9
PM7_Electron_Affinity_ev	1.858
PM7_Ionization_Energy_ev	9.514
PM7_Energy_Gap_ev	7.656
PM7_Global_Hardness_ev	3.828
PM7_Global_Softness_ev	0.2612330198537095
PM7_Chemical_Potential_ev	-5.686
PM7_Electronigativity_ev	5.686
PM7_Back_Donation_Energy_ev	-0.957
PM7_Electrophilicity_ev	4.222909613375131
OPENEYE_Name	4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
SMILES	c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCC(=O)O
Canonical_SMILES	OC(=O)CCCn1c(=O)c2cccc3c2c(c1=O)ccc3
InChI	1/C16H13NO4/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21/h1-2,4-7H,3,8-9H2,(H,18,19)/f/h18H
InChI_3D	1S/C16H13NO4/c18-13(19)8-3-9-17-15(20)11-6-1-4-10-5-2-7-12(14(10)11)16(17)21/h1-2,4-7H,3,8-9H2,(H,18,19)
AuxInfo	1/1/N:1,2,15,3,4,5,6,14,16,7,9,10,13,8,11,12,17,20,21,18,19/E:(1,2)(4,5)(6,7)(11,12)(15,16)(18,19)(20,21)/F:1,2,15,3,4,5,6,14,16,7,9,10,13,8,11,12,17,21,20,18,19/E:(1,2)(4,5)(6,7)(11,12)(15,16)(20,21)/rA:34nCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;d6s8;s9;s10;;s13;s14;s15;s11s12s16;d11;d12;d13;s13;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s21;/rC:;3.4805,-.0074,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7393,1.0052,0;.8707,1.5185,0;2.6132,1.498,0;.8761,2.5245,0;2.6262,2.5061,0;1.8019,7.0191,0;1.7908,6.0191,0;1.7798,5.0192,0;1.7687,4.0192,0;1.7576,3.0193,0;.0145,3.032,0;3.4979,2.9961,0;2.6734,7.5094,0;.9415,7.5286,0;-.4326,-.2506,0;3.9121,-.2598,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9176,1.2517,0;2.2908,6.0136,0;1.2909,6.0247,0;2.2797,5.0136,0;1.2798,5.0247,0;2.2687,4.0137,0;1.2687,4.0248,0;.947,8.0286,0;
Duplicates	ChEBI189759
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189759.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189759.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189759.sdf