CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190164 (2532334)

Formula C₁₈H₁₉NO₄

MW 313.35

InChIKey RHJIQBRJABDSMF-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.39

logP 3.0297

PSA 59

MR 90.8663

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.30854

PM7_Total_Energy_ev -3833.93585

PM7_Electronic_Energy_ev -27295.72052

PM7_Dipole_Debye 5.11346

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.397

PM7_LUMO_Energy_ev -0.269

PM7_COSMO_Area_square_ang 333.33

PM7_COSMO_Volue_cubic_ang 370

PM7_Electron_Affinity_ev 0.269

PM7_Ionization_Energy_ev 8.397

PM7_Energy_Gap_ev 8.128

PM7_Global_Hardness_ev 4.064

PM7_Global_Softness_ev 0.24606299212598426

PM7_Chemical_Potential_ev -4.333

PM7_Electronigativity_ev 4.333

PM7_Back_Donation_Energy_ev -1.016

PM7_Electrophilicity_ev 2.309902682086614

OPENEYE_Name 4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)benzoic acid

SMILES c1cc(ccc1C(=O)O)N2Cc3cc(c(cc3CC2)OC)OC

Canonical_SMILES COc1cc2CN(CCc2cc1OC)c1ccc(cc1)C(=O)O

InChI 1/C18H19NO4/c1-22-16-9-13-7-8-19(11-14(13)10-17(16)23-2)15-5-3-12(4-6-15)18(20)21/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H19NO4/c1-22-16-9-13-7-8-19(11-14(13)10-17(16)23-2)15-5-3-12(4-6-15)18(20)21/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21)

AuxInfo 1/1/N:17,18,1,2,3,4,14,16,5,6,15,7,8,9,10,11,12,13,19,20,21,22,23/E:(3,4)(5,6)(20,21)/F:17,18,1,2,3,4,14,16,5,6,15,7,8,9,10,11,12,13,19,21,20,22,23/E:(3,4)(5,6)/rA:42cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s7;s8;s9;s14;;;s10s15s16;d13;s13;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,-.4993,0;.8707,1.5185,0;6.0999,2.4927,0;1.7371,0,0;1.7414,1.0089,0;4.3535,1.4968,0;;0,1.0089,0;6.9686,2.988,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8638,-1.5013,0;-.8705,2.5063,0;3.4848,1.0014,0;7.8319,2.4834,0;6.9739,3.988,0;-.8653,-.5013,0;-.8675,1.5063,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;7.4082,4.2357,0;

Duplicates CHEMBL5190164

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190164.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190164.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190164.sdf

Formula	C₁₈H₁₉NO₄
MW	313.35
InChIKey	RHJIQBRJABDSMF-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.39
logP	3.0297
PSA	59
MR	90.8663
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.30854
PM7_Total_Energy_ev	-3833.93585
PM7_Electronic_Energy_ev	-27295.72052
PM7_Dipole_Debye	5.11346
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.397
PM7_LUMO_Energy_ev	-0.269
PM7_COSMO_Area_square_ang	333.33
PM7_COSMO_Volue_cubic_ang	370
PM7_Electron_Affinity_ev	0.269
PM7_Ionization_Energy_ev	8.397
PM7_Energy_Gap_ev	8.128
PM7_Global_Hardness_ev	4.064
PM7_Global_Softness_ev	0.24606299212598426
PM7_Chemical_Potential_ev	-4.333
PM7_Electronigativity_ev	4.333
PM7_Back_Donation_Energy_ev	-1.016
PM7_Electrophilicity_ev	2.309902682086614
OPENEYE_Name	4-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)benzoic acid
SMILES	c1cc(ccc1C(=O)O)N2Cc3cc(c(cc3CC2)OC)OC
Canonical_SMILES	COc1cc2CN(CCc2cc1OC)c1ccc(cc1)C(=O)O
InChI	1/C18H19NO4/c1-22-16-9-13-7-8-19(11-14(13)10-17(16)23-2)15-5-3-12(4-6-15)18(20)21/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H19NO4/c1-22-16-9-13-7-8-19(11-14(13)10-17(16)23-2)15-5-3-12(4-6-15)18(20)21/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,21)
AuxInfo	1/1/N:17,18,1,2,3,4,14,16,5,6,15,7,8,9,10,11,12,13,19,20,21,22,23/E:(3,4)(5,6)(20,21)/F:17,18,1,2,3,4,14,16,5,6,15,7,8,9,10,11,12,13,19,21,20,22,23/E:(3,4)(5,6)/rA:42cCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s7;s8;s9;s14;;;s10s15s16;d13;s13;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s21;/rC:6.0974,1.4926,0;5.238,2.9998,0;5.2242,.9947,0;4.3648,2.5019,0;.8707,-.4993,0;.8707,1.5185,0;6.0999,2.4927,0;1.7371,0,0;1.7414,1.0089,0;4.3535,1.4968,0;;0,1.0089,0;6.9686,2.988,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8638,-1.5013,0;-.8705,2.5063,0;3.4848,1.0014,0;7.8319,2.4834,0;6.9739,3.988,0;-.8653,-.5013,0;-.8675,1.5063,0;6.5295,1.241,0;5.2414,3.4998,0;5.2231,.4947,0;3.9338,2.7554,0;.8712,-.9993,0;.8707,2.0185,0;2.923,-.8903,0;2.2806,-.8867,0;2.2918,1.8961,0;2.9355,1.8942,0;3.9733,.077,0;3.6487,-.4782,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;7.4082,4.2357,0;
Duplicates	CHEMBL5190164
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190164.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190164.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190164.sdf