CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI267413 (108706)

Formula C₁₇H₁₅N₃O₆

MW 357.32

InChIKey IPOKCKJONYRRHP-WYBAFIJZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.26

logP 3.1012

PSA 148.65

MR 90.4243

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.7889

PM7_Total_Energy_ev -4620.00669

PM7_Electronic_Energy_ev -31065.83583

PM7_Dipole_Debye 1.78436

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -1.082

PM7_COSMO_Area_square_ang 372.36

PM7_COSMO_Volue_cubic_ang 399.71

PM7_Electron_Affinity_ev 1.082

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 8.449

PM7_Global_Hardness_ev 4.2245

PM7_Global_Softness_ev 0.23671440407148775

PM7_Chemical_Potential_ev -5.3065

PM7_Electronigativity_ev 5.3065

PM7_Back_Donation_Energy_ev -1.056125

PM7_Electrophilicity_ev 3.332813616996094

OPENEYE_Name 5-[(~{E})-[4-(2-carboxyethylcarbamoyl)phenyl]azo]-2-hydroxy-benzoic acid

SMILES c1cc(ccc1C(=O)NCCC(=O)O)N=Nc2ccc(c(c2)C(=O)O)O

Canonical_SMILES OC(=O)CCNC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O

InChI 1/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/f/h18,22,25H

InChI_3D 1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+

AuxInfo 1/1/N:1,2,3,4,5,6,16,17,7,8,10,11,9,12,15,13,14,20,18,19,24,23,26,21,22,25/E:(1,2)(3,4)(22,23)(25,26)/F:1,2,3,4,5,6,16,17,7,8,10,11,9,12,15,13,14,20,18,19,24,26,23,21,25,22/E:(1,2)(3,4)/rA:41nCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;s8;s9;;s15;s16;s10;s11w18;s13s17;d13;d14;d15;s12;s14;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s20;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;-1.7335,6.0131,0;.0015,5.0079,0;;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;0,-1,0;.869,6.5105,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;-.866,3.5104,0;.866,-1.5,0;-.866,-1.5,0;1.7335,6.008,0;0,-5,0;-.866,7.5208,0;.8719,7.5105,0;1.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;-2.1673,6.2618,0;.4341,4.7573,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;1.299,-1.25,0;-1.299,7.7708,0;1.3057,7.7593,0;1.7321,-5.5,0;

Duplicates ChEBI267413

mol2_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000267250-0000267499/ChEBI267413.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000267250-0000267499/ChEBI267413.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000267250-0000267499/ChEBI267413.sdf

Formula	C₁₇H₁₅N₃O₆
MW	357.32
InChIKey	IPOKCKJONYRRHP-WYBAFIJZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.26
logP	3.1012
PSA	148.65
MR	90.4243
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.7889
PM7_Total_Energy_ev	-4620.00669
PM7_Electronic_Energy_ev	-31065.83583
PM7_Dipole_Debye	1.78436
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-1.082
PM7_COSMO_Area_square_ang	372.36
PM7_COSMO_Volue_cubic_ang	399.71
PM7_Electron_Affinity_ev	1.082
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	8.449
PM7_Global_Hardness_ev	4.2245
PM7_Global_Softness_ev	0.23671440407148775
PM7_Chemical_Potential_ev	-5.3065
PM7_Electronigativity_ev	5.3065
PM7_Back_Donation_Energy_ev	-1.056125
PM7_Electrophilicity_ev	3.332813616996094
OPENEYE_Name	5-[(~{E})-[4-(2-carboxyethylcarbamoyl)phenyl]azo]-2-hydroxy-benzoic acid
SMILES	c1cc(ccc1C(=O)NCCC(=O)O)N=Nc2ccc(c(c2)C(=O)O)O
Canonical_SMILES	OC(=O)CCNC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O
InChI	1/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/f/h18,22,25H
InChI_3D	1S/C17H15N3O6/c21-14-6-5-12(9-13(14)17(25)26)20-19-11-3-1-10(2-4-11)16(24)18-8-7-15(22)23/h1-6,9,21H,7-8H2,(H,18,24)(H,22,23)(H,25,26)/b20-19+
AuxInfo	1/1/N:1,2,3,4,5,6,16,17,7,8,10,11,9,12,15,13,14,20,18,19,24,23,26,21,22,25/E:(1,2)(3,4)(22,23)(25,26)/F:1,2,3,4,5,6,16,17,7,8,10,11,9,12,15,13,14,20,18,19,24,26,23,21,25,22/E:(1,2)(3,4)/rA:41nCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;s8;s9;;s15;s16;s10;s11w18;s13s17;d13;d14;d15;s12;s14;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s20;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7335,5.0079,0;-1.7335,6.0131,0;.0015,5.0079,0;;.0015,6.0131,0;0,2.0104,0;-.866,4.5104,0;-.866,6.5208,0;0,-1,0;.869,6.5105,0;.866,-4.5,0;.866,-3.5,0;.866,-2.5,0;0,3.0104,0;-.866,3.5104,0;.866,-1.5,0;-.866,-1.5,0;1.7335,6.008,0;0,-5,0;-.866,7.5208,0;.8719,7.5105,0;1.7321,-5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1662,4.7573,0;-2.1673,6.2618,0;.4341,4.7573,0;.366,-3.5,0;1.366,-3.5,0;.366,-2.5,0;1.366,-2.5,0;1.299,-1.25,0;-1.299,7.7708,0;1.3057,7.7593,0;1.7321,-5.5,0;
Duplicates	ChEBI267413
mol2_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000267250-0000267499/ChEBI267413.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000267250-0000267499/ChEBI267413.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000250000-0000299999/Compound-0000267250-0000267499/ChEBI267413.sdf