CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191073 (2533351)

Formula C₁₆H₁₈N₂O₂

MW 270.33

InChIKey FLBVSWQGHFIEMS-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 2.2

logP 2.7265

PSA 34.59

MR 81.702

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.41367

PM7_Total_Energy_ev -3169.6734

PM7_Electronic_Energy_ev -22333.44127

PM7_Dipole_Debye 4.13633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.214

PM7_LUMO_Energy_ev -0.178

PM7_COSMO_Area_square_ang 297.71

PM7_COSMO_Volue_cubic_ang 328.25

PM7_Electron_Affinity_ev 0.178

PM7_Ionization_Energy_ev 8.214

PM7_Energy_Gap_ev 8.036

PM7_Global_Hardness_ev 4.018

PM7_Global_Softness_ev 0.24888003982080636

PM7_Chemical_Potential_ev -4.196

PM7_Electronigativity_ev 4.196

PM7_Back_Donation_Energy_ev -1.0045

PM7_Electrophilicity_ev 2.1909427575908413

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

SMILES c1cc(cnc1)N2Cc3cc(c(cc3CC2)OC)OC

Canonical_SMILES COc1cc2CN(CCc2cc1OC)c1cccnc1

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

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

AuxInfo 1/0/N:15,16,1,2,12,5,14,3,4,6,13,7,8,9,10,11,17,18,19,20/rA:38cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;d4s7;s2d6;s3;s4d10;s7;s8;s12;;;d5s6;s9s13s14;s10s15;s11s16;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:5.2268,2.9959,0;4.3603,2.4968,0;.8707,-.4993,0;.8707,1.5185,0;6.0954,2.49,0;5.2221,.9908,0;1.7371,0,0;1.7414,1.0089,0;4.3535,1.4968,0;;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8638,-1.5013,0;-.8705,2.5063,0;6.0974,1.4848,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;5.228,3.4959,0;3.9282,2.7485,0;.8712,-.9993,0;.8707,2.0185,0;6.5286,2.7396,0;5.2186,.4908,0;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 CHEMBL5191073

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191073.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191073.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191073.sdf

Formula	C₁₆H₁₈N₂O₂
MW	270.33
InChIKey	FLBVSWQGHFIEMS-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	2.2
logP	2.7265
PSA	34.59
MR	81.702
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.41367
PM7_Total_Energy_ev	-3169.6734
PM7_Electronic_Energy_ev	-22333.44127
PM7_Dipole_Debye	4.13633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.214
PM7_LUMO_Energy_ev	-0.178
PM7_COSMO_Area_square_ang	297.71
PM7_COSMO_Volue_cubic_ang	328.25
PM7_Electron_Affinity_ev	0.178
PM7_Ionization_Energy_ev	8.214
PM7_Energy_Gap_ev	8.036
PM7_Global_Hardness_ev	4.018
PM7_Global_Softness_ev	0.24888003982080636
PM7_Chemical_Potential_ev	-4.196
PM7_Electronigativity_ev	4.196
PM7_Back_Donation_Energy_ev	-1.0045
PM7_Electrophilicity_ev	2.1909427575908413
OPENEYE_Name	6,7-dimethoxy-2-(3-pyridyl)-3,4-dihydro-1~{H}-isoquinoline
SMILES	c1cc(cnc1)N2Cc3cc(c(cc3CC2)OC)OC
Canonical_SMILES	COc1cc2CN(CCc2cc1OC)c1cccnc1
InChI	1/C16H18N2O2/c1-19-15-8-12-5-7-18(14-4-3-6-17-10-14)11-13(12)9-16(15)20-2/h3-4,6,8-10H,5,7,11H2,1-2H3
InChI_3D	1S/C16H18N2O2/c1-19-15-8-12-5-7-18(14-4-3-6-17-10-14)11-13(12)9-16(15)20-2/h3-4,6,8-10H,5,7,11H2,1-2H3
AuxInfo	1/0/N:15,16,1,2,12,5,14,3,4,6,13,7,8,9,10,11,17,18,19,20/rA:38cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;d3;d4s7;s2d6;s3;s4d10;s7;s8;s12;;;d5s6;s9s13s14;s10s15;s11s16;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:5.2268,2.9959,0;4.3603,2.4968,0;.8707,-.4993,0;.8707,1.5185,0;6.0954,2.49,0;5.2221,.9908,0;1.7371,0,0;1.7414,1.0089,0;4.3535,1.4968,0;;0,1.0089,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;-.8638,-1.5013,0;-.8705,2.5063,0;6.0974,1.4848,0;3.4848,1.0014,0;-.8653,-.5013,0;-.8675,1.5063,0;5.228,3.4959,0;3.9282,2.7485,0;.8712,-.9993,0;.8707,2.0185,0;6.5286,2.7396,0;5.2186,.4908,0;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	CHEMBL5191073
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191073.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191073.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191073.sdf