CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186315_t0 (2528161)

Formula C₁₆H₁₅NO₅

MW 301.3

InChIKey UKUJRNPGXHHDNM-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 1.6027

PSA 103.7

MR 79.7008

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.28903

PM7_Total_Energy_ev -3830.13132

PM7_Electronic_Energy_ev -25451.54632

PM7_Dipole_Debye 6.1779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.552

PM7_COSMO_Area_square_ang 316.28

PM7_COSMO_Volue_cubic_ang 348.71

PM7_Electron_Affinity_ev 1.552

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 7.546

PM7_Global_Hardness_ev 3.773

PM7_Global_Softness_ev 0.26504108136761195

PM7_Chemical_Potential_ev -5.325

PM7_Electronigativity_ev 5.325

PM7_Back_Donation_Energy_ev -0.94325

PM7_Electrophilicity_ev 3.7577027564272463

OPENEYE_Name 4-[[(~{Z})-[(5~{R})-5-hydroxy-2,5-dimethyl-4,6-dioxo-cyclohex-2-en-1-ylidene]methyl]amino]benzoic acid

SMILES c1cc(ccc1C(=O)O)NC=C2C(=CC(=O)C(C2=O)(C)O)C

Canonical_SMILES CC1=CC(=O)[C@@](C(=O)/C/1=CNc1ccc(cc1)C(=O)O)(C)O

InChI 1/C16H15NO5/c1-9-7-13(18)16(2,22)14(19)12(9)8-17-11-5-3-10(4-6-11)15(20)21/h3-8,17,22H,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C16H15NO5/c1-9-7-13(18)16(2,22)14(19)12(9)8-17-11-5-3-10(4-6-11)15(20)21/h3-8,17,22H,1-2H3,(H,20,21)/b12-8-/t16-/m1/s1

AuxInfo 1/1/N:15,16,1,2,3,4,7,12,8,5,6,9,10,11,13,14,17,18,19,20,21,22/E:(3,4)(5,6)(20,21)/F:15,16,1,2,3,4,7,12,8,5,6,9,10,11,13,14,17,18,19,21,20,22/E:(3,4)(5,6)/rA:37cCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;s7;s9;w9;s5;s10s11;s8;s14;s6s12;d10;d11;d13;s13;s14;s1;s2;s3;s4;s7;s12;s15;s15;s15;s16;s16;s16;s17;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.006,6.7605,0;.006,5.7604,0;-.866,5.2604,0;-.8571,7.2655,0;-1.738,5.7604,0;-.866,3.5104,0;0,-1,0;-1.7291,6.7655,0;.8713,5.2591,0;-3.4546,6.4735,0;0,3.0104,0;-.8527,8.2655,0;-2.6055,5.263,0;-.866,-1.5,0;.866,-1.5,0;-2.3195,8.4129,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4398,7.0092,0;-1.299,3.2604,0;.6206,4.8265,0;1.1219,5.6918,0;1.3039,5.0085,0;-3.3711,5.9805,0;-3.538,6.9665,0;-3.9475,6.3901,0;.433,3.2604,0;.866,-2,0;-1.9963,8.7943,0;

Duplicates CHEMBL5186315_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186315_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186315_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186315_t0.sdf

Formula	C₁₆H₁₅NO₅
MW	301.3
InChIKey	UKUJRNPGXHHDNM-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	1.6027
PSA	103.7
MR	79.7008
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.28903
PM7_Total_Energy_ev	-3830.13132
PM7_Electronic_Energy_ev	-25451.54632
PM7_Dipole_Debye	6.1779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.552
PM7_COSMO_Area_square_ang	316.28
PM7_COSMO_Volue_cubic_ang	348.71
PM7_Electron_Affinity_ev	1.552
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	7.546
PM7_Global_Hardness_ev	3.773
PM7_Global_Softness_ev	0.26504108136761195
PM7_Chemical_Potential_ev	-5.325
PM7_Electronigativity_ev	5.325
PM7_Back_Donation_Energy_ev	-0.94325
PM7_Electrophilicity_ev	3.7577027564272463
OPENEYE_Name	4-[[(~{Z})-[(5~{R})-5-hydroxy-2,5-dimethyl-4,6-dioxo-cyclohex-2-en-1-ylidene]methyl]amino]benzoic acid
SMILES	c1cc(ccc1C(=O)O)NC=C2C(=CC(=O)C(C2=O)(C)O)C
Canonical_SMILES	CC1=CC(=O)[C@@](C(=O)/C/1=CNc1ccc(cc1)C(=O)O)(C)O
InChI	1/C16H15NO5/c1-9-7-13(18)16(2,22)14(19)12(9)8-17-11-5-3-10(4-6-11)15(20)21/h3-8,17,22H,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C16H15NO5/c1-9-7-13(18)16(2,22)14(19)12(9)8-17-11-5-3-10(4-6-11)15(20)21/h3-8,17,22H,1-2H3,(H,20,21)/b12-8-/t16-/m1/s1
AuxInfo	1/1/N:15,16,1,2,3,4,7,12,8,5,6,9,10,11,13,14,17,18,19,20,21,22/E:(3,4)(5,6)(20,21)/F:15,16,1,2,3,4,7,12,8,5,6,9,10,11,13,14,17,18,19,21,20,22/E:(3,4)(5,6)/rA:37cCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;s7;s9;w9;s5;s10s11;s8;s14;s6s12;d10;d11;d13;s13;s14;s1;s2;s3;s4;s7;s12;s15;s15;s15;s16;s16;s16;s17;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.006,6.7605,0;.006,5.7604,0;-.866,5.2604,0;-.8571,7.2655,0;-1.738,5.7604,0;-.866,3.5104,0;0,-1,0;-1.7291,6.7655,0;.8713,5.2591,0;-3.4546,6.4735,0;0,3.0104,0;-.8527,8.2655,0;-2.6055,5.263,0;-.866,-1.5,0;.866,-1.5,0;-2.3195,8.4129,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4398,7.0092,0;-1.299,3.2604,0;.6206,4.8265,0;1.1219,5.6918,0;1.3039,5.0085,0;-3.3711,5.9805,0;-3.538,6.9665,0;-3.9475,6.3901,0;.433,3.2604,0;.866,-2,0;-1.9963,8.7943,0;
Duplicates	CHEMBL5186315_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186315_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186315_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186315_t0.sdf