CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189842_m2_p7 (2531975)

Formula C₁₉H₁₇NO₄

MW 323.35

InChIKey JUGHIXBLQQGURH-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 2.614

PSA 87.28

MR 91.4457

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.65087

PM7_Total_Energy_ev -3927.52078

PM7_Electronic_Energy_ev -28820.02446

PM7_Dipole_Debye 22.06239

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.166

PM7_LUMO_Energy_ev -1.639

PM7_COSMO_Area_square_ang 337.05

PM7_COSMO_Volue_cubic_ang 376.47

PM7_Electron_Affinity_ev 1.639

PM7_Ionization_Energy_ev 8.166

PM7_Energy_Gap_ev 6.527

PM7_Global_Hardness_ev 3.2635

PM7_Global_Softness_ev 0.3064194882794546

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -0.815875

PM7_Electrophilicity_ev 3.6823205530871763

OPENEYE_Name 5-[5-[(benzylammonio)methyl]-2-furyl]-2-hydroxy-benzoate

SMILES c1ccc(cc1)C[NH2+]Cc2ccc(o2)c3ccc(c(c3)C(=O)[O-])O

Canonical_SMILES OC(=O)c1cc(ccc1O)c1ccc(o1)C[NH2+]Cc1ccccc1

InChI 1/C19H17NO4/c21-17-8-6-14(10-16(17)19(22)23)18-9-7-15(24-18)12-20-11-13-4-2-1-3-5-13/h1-10,20-21H,11-12H2,(H,22,23)/f/h20H

InChI_3D 1S/C19H17NO4/c21-17-8-6-14(10-16(17)19(22)23)18-9-7-15(24-18)12-20-11-13-4-2-1-3-5-13/h1-10,20-21H,11-12H2,(H,22,23)/p+1

AuxInfo 1/1/N:1,2,3,5,6,4,9,7,8,10,18,19,13,11,16,12,14,15,17,20,23,21,24,22/E:(2,3)(4,5)(22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCN+OOOO-HHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;;s4d10;s10;d5s6;s7d12;d8s11;d9;s12;s13;s16;s18s19;d17;s15s16;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s23;s20;/rC:7.0321,2.8011,0;6.8257,1.8226,0;6.2918,3.4734,0;-1.9986,.5888,0;5.8692,1.5133,0;5.3354,3.1642,0;-2.9548,.899,0;;1.0015,0,0;-1.4632,2.2391,0;-1.2577,1.2604,0;-2.4193,2.5493,0;5.1193,2.1825,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;-2.6247,3.528,0;4.1678,1.8749,0;2.2648,1.2595,0;3.2163,1.5672,0;-1.8799,4.1953,0;.5008,1.5426,0;-4.1211,2.1895,0;-3.575,3.8395,0;7.5079,2.9549,0;7.1973,1.4881,0;6.3972,3.9622,0;-1.8938,.0999,0;5.766,1.0241,0;4.9653,3.5003,0;-3.3252,.5632,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0912,2.5733,0;4.3216,1.3991,0;4.0139,2.3506,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;-4.4926,1.8548,0;3.0624,2.0429,0;

Duplicates CHEMBL5189842_m2_p7;CHEMBL5222033_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189842_m2_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189842_m2_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189842_m2_p7.sdf

Formula	C₁₉H₁₇NO₄
MW	323.35
InChIKey	JUGHIXBLQQGURH-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	2.614
PSA	87.28
MR	91.4457
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.65087
PM7_Total_Energy_ev	-3927.52078
PM7_Electronic_Energy_ev	-28820.02446
PM7_Dipole_Debye	22.06239
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.166
PM7_LUMO_Energy_ev	-1.639
PM7_COSMO_Area_square_ang	337.05
PM7_COSMO_Volue_cubic_ang	376.47
PM7_Electron_Affinity_ev	1.639
PM7_Ionization_Energy_ev	8.166
PM7_Energy_Gap_ev	6.527
PM7_Global_Hardness_ev	3.2635
PM7_Global_Softness_ev	0.3064194882794546
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-0.815875
PM7_Electrophilicity_ev	3.6823205530871763
OPENEYE_Name	5-[5-[(benzylammonio)methyl]-2-furyl]-2-hydroxy-benzoate
SMILES	c1ccc(cc1)C[NH2+]Cc2ccc(o2)c3ccc(c(c3)C(=O)[O-])O
Canonical_SMILES	OC(=O)c1cc(ccc1O)c1ccc(o1)C[NH2+]Cc1ccccc1
InChI	1/C19H17NO4/c21-17-8-6-14(10-16(17)19(22)23)18-9-7-15(24-18)12-20-11-13-4-2-1-3-5-13/h1-10,20-21H,11-12H2,(H,22,23)/f/h20H
InChI_3D	1S/C19H17NO4/c21-17-8-6-14(10-16(17)19(22)23)18-9-7-15(24-18)12-20-11-13-4-2-1-3-5-13/h1-10,20-21H,11-12H2,(H,22,23)/p+1
AuxInfo	1/1/N:1,2,3,5,6,4,9,7,8,10,18,19,13,11,16,12,14,15,17,20,23,21,24,22/E:(2,3)(4,5)(22,23)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCN+OOOO-HHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;;s4d10;s10;d5s6;s7d12;d8s11;d9;s12;s13;s16;s18s19;d17;s15s16;s14;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s23;s20;/rC:7.0321,2.8011,0;6.8257,1.8226,0;6.2918,3.4734,0;-1.9986,.5888,0;5.8692,1.5133,0;5.3354,3.1642,0;-2.9548,.899,0;;1.0015,0,0;-1.4632,2.2391,0;-1.2577,1.2604,0;-2.4193,2.5493,0;5.1193,2.1825,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;-2.6247,3.528,0;4.1678,1.8749,0;2.2648,1.2595,0;3.2163,1.5672,0;-1.8799,4.1953,0;.5008,1.5426,0;-4.1211,2.1895,0;-3.575,3.8395,0;7.5079,2.9549,0;7.1973,1.4881,0;6.3972,3.9622,0;-1.8938,.0999,0;5.766,1.0241,0;4.9653,3.5003,0;-3.3252,.5632,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0912,2.5733,0;4.3216,1.3991,0;4.0139,2.3506,0;2.1109,1.7352,0;2.4186,.7837,0;3.3701,1.0914,0;-4.4926,1.8548,0;3.0624,2.0429,0;
Duplicates	CHEMBL5189842_m2_p7;CHEMBL5222033_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189842_m2_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189842_m2_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189842_m2_p7.sdf