CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185322 (2527095)

Formula C₁₉H₁₉NO₇

MW 373.36

InChIKey NTANIDOUMOJEMJ-RVJKNMGLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.38

logP 2.0282

PSA 136.32

MR 97.5825

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -229.43104

PM7_Total_Energy_ev -4842.85039

PM7_Electronic_Energy_ev -35517.30848

PM7_Dipole_Debye 2.75211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.834

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 387.43

PM7_COSMO_Volue_cubic_ang 428.36

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 8.834

PM7_Energy_Gap_ev 8.178

PM7_Global_Hardness_ev 4.089

PM7_Global_Softness_ev 0.24455857177794083

PM7_Chemical_Potential_ev -4.745

PM7_Electronigativity_ev 4.745

PM7_Back_Donation_Energy_ev -1.02225

PM7_Electrophilicity_ev 2.7531211787723158

OPENEYE_Name (2~{S})-3-(3,4-dihydroxyphenyl)-2-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]propanoic acid

SMILES c1cc(c(cc1C=CC(=O)NC(C(=O)O)Cc2ccc(c(c2)O)O)OC)O

Canonical_SMILES COc1cc(/C=C/C(=O)N[C@H](C(=O)O)Cc2ccc(c(c2)O)O)ccc1O

InChI 1/C19H19NO7/c1-27-17-10-11(2-6-15(17)22)4-7-18(24)20-13(19(25)26)8-12-3-5-14(21)16(23)9-12/h2-7,9-10,13,21-23H,8H2,1H3,(H,20,24)(H,25,26)/f/h20,25H

InChI_3D 1S/C19H19NO7/c1-27-17-10-11(2-6-15(17)22)4-7-18(24)20-13(19(25)26)8-12-3-5-14(21)16(23)9-12/h2-7,9-10,13,21-23H,8H2,1H3,(H,20,24)(H,25,26)/b7-4+/t13-/m0/s1

AuxInfo 1/1/N:17,1,2,13,4,3,14,18,6,5,7,8,19,10,9,12,11,15,16,20,24,23,25,21,22,26,27/E:(25,26)/F:17,1,2,13,4,3,14,18,6,5,7,8,19,10,9,12,11,15,16,20,24,23,25,21,26,22,27/rA:46cCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s8;s16s18;s15s19;d15;d16;s9;s10;s12;s16;s11s17;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s19;s20;s23;s24;s25;s26;/rC:;7.795,-.5138,0;-.8675,.4975,0;8.6625,-1.0113,0;.8675,1.5027,0;6.9275,-2.0165,0;.8675,.4975,0;6.9275,-1.0113,0;-.8675,1.5027,0;8.6625,-2.0165,0;0,2.0104,0;7.795,-2.5242,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;5.6982,.8565,0;.866,3.5104,0;6.0622,-.51,0;5.1969,-.0088,0;4.3316,.4925,0;3.4634,-1.0063,0;6.6982,.8551,0;-1.735,2.0001,0;9.53,-2.5139,0;7.795,-3.5242,0;5.1994,1.7233,0;0,3.0104,0;0,-.5,0;7.795,-.0138,0;-1.3001,.2469,0;9.0951,-.7607,0;1.3012,1.7514,0;6.4937,-2.2652,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.8116,-.9427,0;6.3128,-.0774,0;4.9463,-.4414,0;4.3323,.9925,0;-2.1673,1.7489,0;9.9623,-2.2627,0;8.228,-3.7742,0;5.45,2.1559,0;

Duplicates CHEMBL5185322

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185322.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185322.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185322.sdf

Formula	C₁₉H₁₉NO₇
MW	373.36
InChIKey	NTANIDOUMOJEMJ-RVJKNMGLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.38
logP	2.0282
PSA	136.32
MR	97.5825
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-229.43104
PM7_Total_Energy_ev	-4842.85039
PM7_Electronic_Energy_ev	-35517.30848
PM7_Dipole_Debye	2.75211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.834
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	387.43
PM7_COSMO_Volue_cubic_ang	428.36
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	8.834
PM7_Energy_Gap_ev	8.178
PM7_Global_Hardness_ev	4.089
PM7_Global_Softness_ev	0.24455857177794083
PM7_Chemical_Potential_ev	-4.745
PM7_Electronigativity_ev	4.745
PM7_Back_Donation_Energy_ev	-1.02225
PM7_Electrophilicity_ev	2.7531211787723158
OPENEYE_Name	(2~{S})-3-(3,4-dihydroxyphenyl)-2-[[(~{E})-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]amino]propanoic acid
SMILES	c1cc(c(cc1C=CC(=O)NC(C(=O)O)Cc2ccc(c(c2)O)O)OC)O
Canonical_SMILES	COc1cc(/C=C/C(=O)N[C@H](C(=O)O)Cc2ccc(c(c2)O)O)ccc1O
InChI	1/C19H19NO7/c1-27-17-10-11(2-6-15(17)22)4-7-18(24)20-13(19(25)26)8-12-3-5-14(21)16(23)9-12/h2-7,9-10,13,21-23H,8H2,1H3,(H,20,24)(H,25,26)/f/h20,25H
InChI_3D	1S/C19H19NO7/c1-27-17-10-11(2-6-15(17)22)4-7-18(24)20-13(19(25)26)8-12-3-5-14(21)16(23)9-12/h2-7,9-10,13,21-23H,8H2,1H3,(H,20,24)(H,25,26)/b7-4+/t13-/m0/s1
AuxInfo	1/1/N:17,1,2,13,4,3,14,18,6,5,7,8,19,10,9,12,11,15,16,20,24,23,25,21,22,26,27/E:(25,26)/F:17,1,2,13,4,3,14,18,6,5,7,8,19,10,9,12,11,15,16,20,24,23,25,21,26,22,27/rA:46cCCCCCCCCCCCCCCCCCCCNOOOOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s2d6;s3;s4;s5d9;s6d10;s7;w13;s14;;;s8;s16s18;s15s19;d15;d16;s9;s10;s12;s16;s11s17;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s19;s20;s23;s24;s25;s26;/rC:;7.795,-.5138,0;-.8675,.4975,0;8.6625,-1.0113,0;.8675,1.5027,0;6.9275,-2.0165,0;.8675,.4975,0;6.9275,-1.0113,0;-.8675,1.5027,0;8.6625,-2.0165,0;0,2.0104,0;7.795,-2.5242,0;1.7328,-.0038,0;2.5995,.495,0;3.4648,-.0063,0;5.6982,.8565,0;.866,3.5104,0;6.0622,-.51,0;5.1969,-.0088,0;4.3316,.4925,0;3.4634,-1.0063,0;6.6982,.8551,0;-1.735,2.0001,0;9.53,-2.5139,0;7.795,-3.5242,0;5.1994,1.7233,0;0,3.0104,0;0,-.5,0;7.795,-.0138,0;-1.3001,.2469,0;9.0951,-.7607,0;1.3012,1.7514,0;6.4937,-2.2652,0;1.7321,-.5038,0;2.6003,.995,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;5.8116,-.9427,0;6.3128,-.0774,0;4.9463,-.4414,0;4.3323,.9925,0;-2.1673,1.7489,0;9.9623,-2.2627,0;8.228,-3.7742,0;5.45,2.1559,0;
Duplicates	CHEMBL5185322
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185322.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185322.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185322.sdf