CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190848 (2533106)

Formula C₁₆H₁₈N₂O₂

MW 270.33

InChIKey FNJURJZRSIOHEG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 2.7265

PSA 34.59

MR 81.702

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.01002

PM7_Total_Energy_ev -3169.87382

PM7_Electronic_Energy_ev -22387.64765

PM7_Dipole_Debye 1.97533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.461

PM7_LUMO_Energy_ev 0.035

PM7_COSMO_Area_square_ang 298.16

PM7_COSMO_Volue_cubic_ang 328.43

PM7_Electron_Affinity_ev -0.035

PM7_Ionization_Energy_ev 8.461

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -4.213

PM7_Electronigativity_ev 4.213

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 2.0891441854990584

OPENEYE_Name (2~{R})-6,7-dimethoxy-2-(2-pyridyl)-3,4-dihydro-1~{H}-isoquinoline

SMILES c1ccnc(c1)N2Cc3cc(c(cc3CC2)OC)OC

Canonical_SMILES COc1cc2CN(CCc2cc1OC)c1ccccn1

InChI 1/C16H18N2O2/c1-19-14-9-12-6-8-18(16-5-3-4-7-17-16)11-13(12)10-15(14)20-2/h3-5,7,9-10H,6,8,11H2,1-2H3

InChI_3D 1S/C16H18N2O2/c1-19-14-9-12-6-8-18(16-5-3-4-7-17-16)11-13(12)10-15(14)20-2/h3-5,7,9-10H,6,8,11H2,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,12,6,14,4,5,13,7,8,9,10,11,17,18,19,20/rA:38cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;s4;s5d9;d3;s7;s8;s12;;;d6s11;s11s13s14;s9s15;s10s16;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:5.2246,2.9974,0;6.0909,2.4978,0;4.3559,2.502,0;.8707,-.4993,0;.8707,1.5185,0;6.0885,1.4926,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2198,.987,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;5.2258,3.4974,0;6.5241,2.7474,0;3.9238,2.7536,0;.8712,-.9993,0;.8707,2.0185,0;6.5216,1.2429,0;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;

Duplicates CHEMBL5190848

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190848.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190848.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190848.sdf

Formula	C₁₆H₁₈N₂O₂
MW	270.33
InChIKey	FNJURJZRSIOHEG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	2.7265
PSA	34.59
MR	81.702
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.01002
PM7_Total_Energy_ev	-3169.87382
PM7_Electronic_Energy_ev	-22387.64765
PM7_Dipole_Debye	1.97533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.461
PM7_LUMO_Energy_ev	0.035
PM7_COSMO_Area_square_ang	298.16
PM7_COSMO_Volue_cubic_ang	328.43
PM7_Electron_Affinity_ev	-0.035
PM7_Ionization_Energy_ev	8.461
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-4.213
PM7_Electronigativity_ev	4.213
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	2.0891441854990584
OPENEYE_Name	(2~{R})-6,7-dimethoxy-2-(2-pyridyl)-3,4-dihydro-1~{H}-isoquinoline
SMILES	c1ccnc(c1)N2Cc3cc(c(cc3CC2)OC)OC
Canonical_SMILES	COc1cc2CN(CCc2cc1OC)c1ccccn1
InChI	1/C16H18N2O2/c1-19-14-9-12-6-8-18(16-5-3-4-7-17-16)11-13(12)10-15(14)20-2/h3-5,7,9-10H,6,8,11H2,1-2H3
InChI_3D	1S/C16H18N2O2/c1-19-14-9-12-6-8-18(16-5-3-4-7-17-16)11-13(12)10-15(14)20-2/h3-5,7,9-10H,6,8,11H2,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,12,6,14,4,5,13,7,8,9,10,11,17,18,19,20/rA:38cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;d5s7;s4;s5d9;d3;s7;s8;s12;;;d6s11;s11s13s14;s9s15;s10s16;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:5.2246,2.9974,0;6.0909,2.4978,0;4.3559,2.502,0;.8707,-.4993,0;.8707,1.5185,0;6.0885,1.4926,0;1.7371,0,0;1.7414,1.0089,0;;0,1.0089,0;4.3535,1.4968,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8638,-1.5013,0;-.8705,2.5063,0;5.2198,.987,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;5.2258,3.4974,0;6.5241,2.7474,0;3.9238,2.7536,0;.8712,-.9993,0;.8707,2.0185,0;6.5216,1.2429,0;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;
Duplicates	CHEMBL5190848
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190848.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190848.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190848.sdf