CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189842_m2_p0 (2531974)

Formula C₁₉H₁₇NO₄

MW 323.35

InChIKey JUGHIXBLQQGURH-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 43

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.59

logP 4.0311

PSA 82.7

MR 90.188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.90338

PM7_Total_Energy_ev -3929.27999

PM7_Electronic_Energy_ev -27119.55434

PM7_Dipole_Debye 1.34341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.733

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 357.18

PM7_COSMO_Volue_cubic_ang 381.81

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.733

PM7_Energy_Gap_ev 7.915

PM7_Global_Hardness_ev 3.9575

PM7_Global_Softness_ev 0.2526847757422615

PM7_Chemical_Potential_ev -4.7755

PM7_Electronigativity_ev 4.7755

PM7_Back_Donation_Energy_ev -0.989375

PM7_Electrophilicity_ev 2.8812887239418825

OPENEYE_Name 5-[5-[(benzylamino)methyl]-2-furyl]-2-hydroxy-benzoic acid

SMILES c1ccc(cc1)CNCc2ccc(o2)c3ccc(c(c3)C(=O)O)O

Canonical_SMILES OC(=O)c1cc(ccc1O)c1ccc(o1)CNCc1ccccc1

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/h22H

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)

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:1,2,3,5,6,4,9,7,8,10,18,19,13,11,16,12,14,15,17,20,23,24,21,22/E:(2,3)(4,5)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;s24;/rC:6.1928,-1.1205,0;5.2422,-1.4309,0;6.4049,-.1432,0;-1.9986,.5888,0;4.4961,-.7573,0;5.6589,.5304,0;-2.9548,.899,0;;1.0015,0,0;-1.4632,2.2391,0;-1.2577,1.2604,0;-2.4193,2.5493,0;4.7007,.2268,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;-2.6247,3.528,0;3.9585,.897,0;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;6.5639,-1.4556,0;5.1383,-1.92,0;6.8809,.0099,0;-1.8938,.0999,0;4.0208,-.9125,0;5.765,1.0191,0;-3.3252,.5632,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0912,2.5733,0;3.6234,.5259,0;4.2936,1.2681,0;2.1109,1.7352,0;2.4186,.7837,0;3.3209,2.0561,0;-4.4926,1.8548,0;-3.6777,4.3288,0;

Duplicates CHEMBL5189842_m2_p0;CHEMBL5222033_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189842_m2_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189842_m2_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189842_m2_p0.sdf

Formula	C₁₉H₁₇NO₄
MW	323.35
InChIKey	JUGHIXBLQQGURH-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	43
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.59
logP	4.0311
PSA	82.7
MR	90.188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.90338
PM7_Total_Energy_ev	-3929.27999
PM7_Electronic_Energy_ev	-27119.55434
PM7_Dipole_Debye	1.34341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.733
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	357.18
PM7_COSMO_Volue_cubic_ang	381.81
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.733
PM7_Energy_Gap_ev	7.915
PM7_Global_Hardness_ev	3.9575
PM7_Global_Softness_ev	0.2526847757422615
PM7_Chemical_Potential_ev	-4.7755
PM7_Electronigativity_ev	4.7755
PM7_Back_Donation_Energy_ev	-0.989375
PM7_Electrophilicity_ev	2.8812887239418825
OPENEYE_Name	5-[5-[(benzylamino)methyl]-2-furyl]-2-hydroxy-benzoic acid
SMILES	c1ccc(cc1)CNCc2ccc(o2)c3ccc(c(c3)C(=O)O)O
Canonical_SMILES	OC(=O)c1cc(ccc1O)c1ccc(o1)CNCc1ccccc1
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/h22H
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)
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:1,2,3,5,6,4,9,7,8,10,18,19,13,11,16,12,14,15,17,20,23,24,21,22/E:(2,3)(4,5)/rA:41nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHH/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;s24;/rC:6.1928,-1.1205,0;5.2422,-1.4309,0;6.4049,-.1432,0;-1.9986,.5888,0;4.4961,-.7573,0;5.6589,.5304,0;-2.9548,.899,0;;1.0015,0,0;-1.4632,2.2391,0;-1.2577,1.2604,0;-2.4193,2.5493,0;4.7007,.2268,0;-3.1699,1.8809,0;-.3065,.9518,0;1.3133,.9518,0;-2.6247,3.528,0;3.9585,.897,0;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;6.5639,-1.4556,0;5.1383,-1.92,0;6.8809,.0099,0;-1.8938,.0999,0;4.0208,-.9125,0;5.765,1.0191,0;-3.3252,.5632,0;-.2944,-.4041,0;1.2949,-.4049,0;-1.0912,2.5733,0;3.6234,.5259,0;4.2936,1.2681,0;2.1109,1.7352,0;2.4186,.7837,0;3.3209,2.0561,0;-4.4926,1.8548,0;-3.6777,4.3288,0;
Duplicates	CHEMBL5189842_m2_p0;CHEMBL5222033_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189842_m2_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189842_m2_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189842_m2_p0.sdf