CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193385 (2535879)

Formula C₁₉H₁₇NO₆

MW 355.35

InChIKey XAMOQSYRVMTAMB-DAVLSOAANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 11

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 1.57

logP 2.8562

PSA 123.93

MR 95.1763

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.52174

PM7_Total_Energy_ev -4521.6421

PM7_Electronic_Energy_ev -30443.73422

PM7_Dipole_Debye 4.09164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.983

PM7_COSMO_Area_square_ang 379.68

PM7_COSMO_Volue_cubic_ang 409.54

PM7_Electron_Affinity_ev 0.983

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.248

PM7_Global_Hardness_ev 4.124

PM7_Global_Softness_ev 0.24248302618816683

PM7_Chemical_Potential_ev -5.107

PM7_Electronigativity_ev 5.107

PM7_Back_Donation_Energy_ev -1.031

PM7_Electrophilicity_ev 3.1621543404461687

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

SMILES c1cc(ccc1C=Cc2ccc(c(c2)C(=O)O)O)C(=O)NCCC(=O)O

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

InChI 1/C19H17NO6/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/h1-8,11,21H,9-10H2,(H,20,24)(H,22,23)(H,25,26)/f/h20,22,25H

InChI_3D 1S/C19H17NO6/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/h1-8,11,21H,9-10H2,(H,20,24)(H,22,23)(H,25,26)/b2-1+

AuxInfo 1/1/N:13,14,1,2,5,3,4,6,18,19,7,8,10,9,11,12,17,15,16,20,24,23,26,21,22,25/E:(3,4)(6,7)(22,23)(25,26)/F:13,14,1,2,5,3,4,6,18,19,7,8,10,9,11,12,17,15,16,20,24,26,23,21,25,22/E:(3,4)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s7;s6d11;s8;s10w13;s9;s11;;s17;s18;s15s19;d15;d16;d17;s12;s16;s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s19;s19;s20;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-2.9975,0;1.7335,-4.0027,0;-.0015,-2.9975,0;;0,2.0104,0;.866,-2.5,0;-.0015,-4.0027,0;.866,-4.5104,0;0,-1,0;.866,-1.5,0;0,3.0104,0;-.869,-4.5001,0;-.866,6.5104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;-1.7335,-3.9976,0;0,7.0104,0;.866,-5.5104,0;-.8719,-5.5001,0;-1.7321,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-2.7469,0;2.1673,-4.2514,0;-.4341,-2.7469,0;-.433,-1.25,0;1.299,-1.25,0;-.366,5.5104,0;-1.366,5.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-1.299,3.2604,0;1.299,-5.7604,0;-1.3057,-5.7489,0;-1.7321,7.5104,0;

Duplicates CHEMBL5193385

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193385.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193385.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193385.sdf

Formula	C₁₉H₁₇NO₆
MW	355.35
InChIKey	XAMOQSYRVMTAMB-DAVLSOAANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	11
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	1.57
logP	2.8562
PSA	123.93
MR	95.1763
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.52174
PM7_Total_Energy_ev	-4521.6421
PM7_Electronic_Energy_ev	-30443.73422
PM7_Dipole_Debye	4.09164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.983
PM7_COSMO_Area_square_ang	379.68
PM7_COSMO_Volue_cubic_ang	409.54
PM7_Electron_Affinity_ev	0.983
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.248
PM7_Global_Hardness_ev	4.124
PM7_Global_Softness_ev	0.24248302618816683
PM7_Chemical_Potential_ev	-5.107
PM7_Electronigativity_ev	5.107
PM7_Back_Donation_Energy_ev	-1.031
PM7_Electrophilicity_ev	3.1621543404461687
OPENEYE_Name	5-[(~{E})-2-[4-(2-carboxyethylcarbamoyl)phenyl]vinyl]-2-hydroxy-benzoic acid
SMILES	c1cc(ccc1C=Cc2ccc(c(c2)C(=O)O)O)C(=O)NCCC(=O)O
Canonical_SMILES	OC(=O)CCNC(=O)c1ccc(cc1)/C=C/c1ccc(c(c1)C(=O)O)O
InChI	1/C19H17NO6/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/h1-8,11,21H,9-10H2,(H,20,24)(H,22,23)(H,25,26)/f/h20,22,25H
InChI_3D	1S/C19H17NO6/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/h1-8,11,21H,9-10H2,(H,20,24)(H,22,23)(H,25,26)/b2-1+
AuxInfo	1/1/N:13,14,1,2,5,3,4,6,18,19,7,8,10,9,11,12,17,15,16,20,24,23,26,21,22,25/E:(3,4)(6,7)(22,23)(25,26)/F:13,14,1,2,5,3,4,6,18,19,7,8,10,9,11,12,17,15,16,20,24,26,23,21,25,22/E:(3,4)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s5d7;s7;s6d11;s8;s10w13;s9;s11;;s17;s18;s15s19;d15;d16;d17;s12;s16;s17;s1;s2;s3;s4;s5;s6;s7;s13;s14;s18;s18;s19;s19;s20;s24;s25;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-2.9975,0;1.7335,-4.0027,0;-.0015,-2.9975,0;;0,2.0104,0;.866,-2.5,0;-.0015,-4.0027,0;.866,-4.5104,0;0,-1,0;.866,-1.5,0;0,3.0104,0;-.869,-4.5001,0;-.866,6.5104,0;-.866,5.5104,0;-.866,4.5104,0;-.866,3.5104,0;.866,3.5104,0;-1.7335,-3.9976,0;0,7.0104,0;.866,-5.5104,0;-.8719,-5.5001,0;-1.7321,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-2.7469,0;2.1673,-4.2514,0;-.4341,-2.7469,0;-.433,-1.25,0;1.299,-1.25,0;-.366,5.5104,0;-1.366,5.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-1.299,3.2604,0;1.299,-5.7604,0;-1.3057,-5.7489,0;-1.7321,7.5104,0;
Duplicates	CHEMBL5193385
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193385.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193385.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193385.sdf