CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199188 (2542141)

Formula C₁₇H₁₈O₄

MW 286.33

InChIKey NLRSDRXKCXNRRG-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.2605

PSA 66.76

MR 81.403

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.61666

PM7_Total_Energy_ev -3512.57049

PM7_Electronic_Energy_ev -23409.57356

PM7_Dipole_Debye 2.20598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.181

PM7_COSMO_Area_square_ang 325.44

PM7_COSMO_Volue_cubic_ang 348.44

PM7_Electron_Affinity_ev 0.181

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.663

PM7_Global_Hardness_ev 4.3315

PM7_Global_Softness_ev 0.23086690522913542

PM7_Chemical_Potential_ev -4.5125

PM7_Electronigativity_ev 4.5125

PM7_Back_Donation_Energy_ev -1.082875

PM7_Electrophilicity_ev 2.350531715341106

OPENEYE_Name ethyl 3-[3-hydroxy-4-(2-hydroxyphenyl)phenyl]propanoate

SMILES c1ccc(c(c1)c2ccc(cc2O)CCC(=O)OCC)O

Canonical_SMILES CCOC(=O)CCc1ccc(c(c1)O)c1ccccc1O

InChI 1/C17H18O4/c1-2-21-17(20)10-8-12-7-9-14(16(19)11-12)13-5-3-4-6-15(13)18/h3-7,9,11,18-19H,2,8,10H2,1H3

InChI_3D 1S/C17H18O4/c1-2-21-17(20)10-8-12-7-9-14(16(19)11-12)13-5-3-4-6-15(13)18/h3-7,9,11,18-19H,2,8,10H2,1H3

AuxInfo 1/0/N:14,17,1,2,3,6,5,15,4,16,7,10,8,9,11,12,13,19,20,18,21/rA:39nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4s8;s5d7;d6s8;s7d9;;;s10;s13s15;s14;d13;s11;s12;s13s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;1.735,3.0053,0;2.6025,3.5028,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,1.5027,0;1.735,2.0001,0;3.47,3.0053,0;0,2.0104,0;2.6025,1.4924,0;6.0659,4.5091,0;7.795,6.5116,0;4.3353,3.5066,0;5.2006,4.0079,0;6.9297,6.0104,0;6.9326,4.0104,0;0,3.0104,0;2.6025,.4924,0;6.0644,5.5091,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3023,3.256,0;2.6025,4.0028,0;-1.3012,1.7514,0;3.9037,1.7514,0;7.5444,6.9443,0;8.0457,6.079,0;8.2277,6.7623,0;4.5859,3.074,0;4.0847,3.9392,0;4.95,4.4405,0;5.4512,3.5752,0;7.1804,5.5777,0;6.6791,6.443,0;-.433,3.2604,0;3.0355,.2424,0;

Duplicates CHEMBL5199188

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199188.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199188.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199188.sdf

Formula	C₁₇H₁₈O₄
MW	286.33
InChIKey	NLRSDRXKCXNRRG-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.2605
PSA	66.76
MR	81.403
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.61666
PM7_Total_Energy_ev	-3512.57049
PM7_Electronic_Energy_ev	-23409.57356
PM7_Dipole_Debye	2.20598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.181
PM7_COSMO_Area_square_ang	325.44
PM7_COSMO_Volue_cubic_ang	348.44
PM7_Electron_Affinity_ev	0.181
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.663
PM7_Global_Hardness_ev	4.3315
PM7_Global_Softness_ev	0.23086690522913542
PM7_Chemical_Potential_ev	-4.5125
PM7_Electronigativity_ev	4.5125
PM7_Back_Donation_Energy_ev	-1.082875
PM7_Electrophilicity_ev	2.350531715341106
OPENEYE_Name	ethyl 3-[3-hydroxy-4-(2-hydroxyphenyl)phenyl]propanoate
SMILES	c1ccc(c(c1)c2ccc(cc2O)CCC(=O)OCC)O
Canonical_SMILES	CCOC(=O)CCc1ccc(c(c1)O)c1ccccc1O
InChI	1/C17H18O4/c1-2-21-17(20)10-8-12-7-9-14(16(19)11-12)13-5-3-4-6-15(13)18/h3-7,9,11,18-19H,2,8,10H2,1H3
InChI_3D	1S/C17H18O4/c1-2-21-17(20)10-8-12-7-9-14(16(19)11-12)13-5-3-4-6-15(13)18/h3-7,9,11,18-19H,2,8,10H2,1H3
AuxInfo	1/0/N:14,17,1,2,3,6,5,15,4,16,7,10,8,9,11,12,13,19,20,18,21/rA:39nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;d3;s4s8;s5d7;d6s8;s7d9;;;s10;s13s15;s14;d13;s11;s12;s13s17;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;1.735,3.0053,0;2.6025,3.5028,0;-.8675,1.5027,0;3.47,2.0001,0;.8675,1.5027,0;1.735,2.0001,0;3.47,3.0053,0;0,2.0104,0;2.6025,1.4924,0;6.0659,4.5091,0;7.795,6.5116,0;4.3353,3.5066,0;5.2006,4.0079,0;6.9297,6.0104,0;6.9326,4.0104,0;0,3.0104,0;2.6025,.4924,0;6.0644,5.5091,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3023,3.256,0;2.6025,4.0028,0;-1.3012,1.7514,0;3.9037,1.7514,0;7.5444,6.9443,0;8.0457,6.079,0;8.2277,6.7623,0;4.5859,3.074,0;4.0847,3.9392,0;4.95,4.4405,0;5.4512,3.5752,0;7.1804,5.5777,0;6.6791,6.443,0;-.433,3.2604,0;3.0355,.2424,0;
Duplicates	CHEMBL5199188
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199188.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199188.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199188.sdf