CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197016 (2539867)

Formula C₁₉H₁₅NO₆

MW 353.33

InChIKey XPFHMBQSXMBDAB-DAVLSOAANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.0856

PSA 123.93

MR 92.2283

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.7918

PM7_Total_Energy_ev -4493.68692

PM7_Electronic_Energy_ev -29523.27754

PM7_Dipole_Debye 1.93951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.529

PM7_LUMO_Energy_ev -0.928

PM7_COSMO_Area_square_ang 379.76

PM7_COSMO_Volue_cubic_ang 401.24

PM7_Electron_Affinity_ev 0.928

PM7_Ionization_Energy_ev 9.529

PM7_Energy_Gap_ev 8.601

PM7_Global_Hardness_ev 4.3005

PM7_Global_Softness_ev 0.2325311010347634

PM7_Chemical_Potential_ev -5.2285

PM7_Electronigativity_ev 5.2285

PM7_Back_Donation_Energy_ev -1.075125

PM7_Electrophilicity_ev 3.178376031856761

OPENEYE_Name 5-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]-2-hydroxy-benzoic acid

SMILES C(#Cc1ccc(c(c1)C(=O)O)O)c2ccc(cc2)C(=O)NCCC(=O)O

Canonical_SMILES OC(=O)CCNC(=O)c1ccc(cc1)C#Cc1ccc(c(c1)C(=O)O)O

InChI 1/C19H15NO6/c21-16-8-5-13(11-15(16)19(25)26)2-1-12-3-6-14(7-4-12)18(24)20-10-9-17(22)23/h3-8,11,21H,9-10H2,(H,20,24)(H,22,23)(H,25,26)/f/h20,22,25H

InChI_3D 1S/C19H15NO6/c21-16-8-5-13(11-15(16)19(25)26)2-1-12-3-6-14(7-4-12)18(24)20-10-9-17(22)23/h3-8,11,21H,9-10H2,(H,20,24)(H,22,23)(H,25,26)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,19,9,10,11,12,13,14,17,15,16,20,24,23,26,21,22,25/E:(3,4)(6,7)(22,23)(25,26)/F:1,2,3,4,5,6,7,8,18,19,9,10,11,12,13,14,17,15,16,20,24,26,23,21,25,22/E:(3,4)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:t1;;;;d3;s4;d5;;s1s3d4;s2s5d9;s6d7;s9;s8d13;s12;s13;;s17;s18;s15s19;d15;d16;d17;s14;s16;s17;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s24;s25;s26;/rC:0,-1,0;0,-2,0;-.8675,.4975,0;.8675,.4975,0;.8675,-3.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.5027,0;-.8675,-3.4975,0;;0,-3,0;0,2.0104,0;-.8675,-4.5027,0;0,-5.0104,0;0,3.0104,0;-1.735,-5.0001,0;-.866,6.5104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;-2.5995,-4.4976,0;0,7.0104,0;0,-6.0104,0;-1.7379,-6.0001,0;-1.7321,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.7514,0;-1.3001,-3.2469,0;-.366,5.5104,0;-1.366,5.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-1.299,3.2604,0;.433,-6.2604,0;-2.1717,-6.2489,0;-1.7321,7.5104,0;

Duplicates CHEMBL5197016

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197016.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197016.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197016.sdf

Formula	C₁₉H₁₅NO₆
MW	353.33
InChIKey	XPFHMBQSXMBDAB-DAVLSOAANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.0856
PSA	123.93
MR	92.2283
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.7918
PM7_Total_Energy_ev	-4493.68692
PM7_Electronic_Energy_ev	-29523.27754
PM7_Dipole_Debye	1.93951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.529
PM7_LUMO_Energy_ev	-0.928
PM7_COSMO_Area_square_ang	379.76
PM7_COSMO_Volue_cubic_ang	401.24
PM7_Electron_Affinity_ev	0.928
PM7_Ionization_Energy_ev	9.529
PM7_Energy_Gap_ev	8.601
PM7_Global_Hardness_ev	4.3005
PM7_Global_Softness_ev	0.2325311010347634
PM7_Chemical_Potential_ev	-5.2285
PM7_Electronigativity_ev	5.2285
PM7_Back_Donation_Energy_ev	-1.075125
PM7_Electrophilicity_ev	3.178376031856761
OPENEYE_Name	5-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]-2-hydroxy-benzoic acid
SMILES	C(#Cc1ccc(c(c1)C(=O)O)O)c2ccc(cc2)C(=O)NCCC(=O)O
Canonical_SMILES	OC(=O)CCNC(=O)c1ccc(cc1)C#Cc1ccc(c(c1)C(=O)O)O
InChI	1/C19H15NO6/c21-16-8-5-13(11-15(16)19(25)26)2-1-12-3-6-14(7-4-12)18(24)20-10-9-17(22)23/h3-8,11,21H,9-10H2,(H,20,24)(H,22,23)(H,25,26)/f/h20,22,25H
InChI_3D	1S/C19H15NO6/c21-16-8-5-13(11-15(16)19(25)26)2-1-12-3-6-14(7-4-12)18(24)20-10-9-17(22)23/h3-8,11,21H,9-10H2,(H,20,24)(H,22,23)(H,25,26)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,19,9,10,11,12,13,14,17,15,16,20,24,23,26,21,22,25/E:(3,4)(6,7)(22,23)(25,26)/F:1,2,3,4,5,6,7,8,18,19,9,10,11,12,13,14,17,15,16,20,24,26,23,21,25,22/E:(3,4)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHH/rB:t1;;;;d3;s4;d5;;s1s3d4;s2s5d9;s6d7;s9;s8d13;s12;s13;;s17;s18;s15s19;d15;d16;d17;s14;s16;s17;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s24;s25;s26;/rC:0,-1,0;0,-2,0;-.8675,.4975,0;.8675,.4975,0;.8675,-3.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-4.5027,0;-.8675,-3.4975,0;;0,-3,0;0,2.0104,0;-.8675,-4.5027,0;0,-5.0104,0;0,3.0104,0;-1.735,-5.0001,0;-.866,6.5104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;-2.5995,-4.4976,0;0,7.0104,0;0,-6.0104,0;-1.7379,-6.0001,0;-1.7321,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-3.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-4.7514,0;-1.3001,-3.2469,0;-.366,5.5104,0;-1.366,5.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-1.299,3.2604,0;.433,-6.2604,0;-2.1717,-6.2489,0;-1.7321,7.5104,0;
Duplicates	CHEMBL5197016
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197016.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197016.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197016.sdf