CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196677 (2539489)

Formula C₁₇H₁₆N₄O₅

MW 356.34

InChIKey OZWGWDHBZHIWHJ-LRACFPOCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 3.2022

PSA 154.44

MR 91.5599

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.57262

PM7_Total_Energy_ev -4524.60711

PM7_Electronic_Energy_ev -30960.59614

PM7_Dipole_Debye 3.77922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 373.74

PM7_COSMO_Volue_cubic_ang 400.68

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 8.548

PM7_Global_Hardness_ev 4.274

PM7_Global_Softness_ev 0.2339728591483388

PM7_Chemical_Potential_ev -5.243

PM7_Electronigativity_ev 5.243

PM7_Back_Donation_Energy_ev -1.0685

PM7_Electrophilicity_ev 3.2158456948993916

OPENEYE_Name 3-[[4-[(~{E})-(3-carbamoyl-4-hydroxy-phenyl)azo]benzoyl]amino]propanoic acid

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

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

InChI 1/C17H16N4O5/c18-16(25)13-9-12(5-6-14(13)22)21-20-11-3-1-10(2-4-11)17(26)19-8-7-15(23)24/h1-6,9,22H,7-8H2,(H2,18,25)(H,19,26)(H,23,24)/f/h19,23H,18H2

InChI_3D 1S/C17H16N4O5/c18-16(25)13-9-12(5-6-14(13)22)21-20-11-3-1-10(2-4-11)17(26)19-8-7-15(23)24/h1-6,9,22H,7-8H2,(H2,18,25)(H,19,26)(H,23,24)/b21-20+

AuxInfo 1/1/N:1,2,3,4,5,6,16,17,7,8,10,11,9,12,15,14,13,20,21,18,19,25,24,26,23,22/E:(1,2)(3,4)(23,24)/F:1,2,3,4,5,6,16,17,7,8,10,11,9,12,15,14,13,20,21,18,19,25,26,24,23,22/E:(1,2)(3,4)/rA:42nCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;s8;s9;;s15;s16;s10;s11w18;s14;s13s17;d13;d14;d15;s12;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s20;s20;s21;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;1.7335,6.008,0;.866,-1.5,0;-.866,-1.5,0;.8719,7.5105,0;0,-5,0;-.866,7.5208,0;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;1.732,5.508,0;2.1673,6.2567,0;1.299,-1.25,0;-1.299,7.7708,0;1.7321,-5.5,0;

Duplicates CHEMBL5196677

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196677.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196677.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196677.sdf

Formula	C₁₇H₁₆N₄O₅
MW	356.34
InChIKey	OZWGWDHBZHIWHJ-LRACFPOCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	3.2022
PSA	154.44
MR	91.5599
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.57262
PM7_Total_Energy_ev	-4524.60711
PM7_Electronic_Energy_ev	-30960.59614
PM7_Dipole_Debye	3.77922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	373.74
PM7_COSMO_Volue_cubic_ang	400.68
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	8.548
PM7_Global_Hardness_ev	4.274
PM7_Global_Softness_ev	0.2339728591483388
PM7_Chemical_Potential_ev	-5.243
PM7_Electronigativity_ev	5.243
PM7_Back_Donation_Energy_ev	-1.0685
PM7_Electrophilicity_ev	3.2158456948993916
OPENEYE_Name	3-[[4-[(~{E})-(3-carbamoyl-4-hydroxy-phenyl)azo]benzoyl]amino]propanoic acid
SMILES	c1cc(ccc1C(=O)NCCC(=O)O)N=Nc2ccc(c(c2)C(=O)N)O
Canonical_SMILES	OC(=O)CCNC(=O)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)N)O
InChI	1/C17H16N4O5/c18-16(25)13-9-12(5-6-14(13)22)21-20-11-3-1-10(2-4-11)17(26)19-8-7-15(23)24/h1-6,9,22H,7-8H2,(H2,18,25)(H,19,26)(H,23,24)/f/h19,23H,18H2
InChI_3D	1S/C17H16N4O5/c18-16(25)13-9-12(5-6-14(13)22)21-20-11-3-1-10(2-4-11)17(26)19-8-7-15(23)24/h1-6,9,22H,7-8H2,(H2,18,25)(H,19,26)(H,23,24)/b21-20+
AuxInfo	1/1/N:1,2,3,4,5,6,16,17,7,8,10,11,9,12,15,14,13,20,21,18,19,25,24,26,23,22/E:(1,2)(3,4)(23,24)/F:1,2,3,4,5,6,16,17,7,8,10,11,9,12,15,14,13,20,21,18,19,25,26,24,23,22/E:(1,2)(3,4)/rA:42nCCCCCCCCCCCCCCCCCNNNNOOOOOHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s7;s3d4;s5d7;s6d9;s8;s9;;s15;s16;s10;s11w18;s14;s13s17;d13;d14;d15;s12;s15;s1;s2;s3;s4;s5;s6;s7;s16;s16;s17;s17;s20;s20;s21;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;1.7335,6.008,0;.866,-1.5,0;-.866,-1.5,0;.8719,7.5105,0;0,-5,0;-.866,7.5208,0;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;1.732,5.508,0;2.1673,6.2567,0;1.299,-1.25,0;-1.299,7.7708,0;1.7321,-5.5,0;
Duplicates	CHEMBL5196677
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196677.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196677.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196677.sdf