CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196745_p0 (2539567)

Formula C₁₉H₁₈N₂O

MW 290.36

InChIKey NCIKKPFLWPYOGB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.4366

PSA 36.36

MR 92.496

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.79192

PM7_Total_Energy_ev -3243.39258

PM7_Electronic_Energy_ev -24498.34449

PM7_Dipole_Debye 4.37771

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.492

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 311.3

PM7_COSMO_Volue_cubic_ang 355.84

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 8.492

PM7_Energy_Gap_ev 7.673

PM7_Global_Hardness_ev 3.8365

PM7_Global_Softness_ev 0.260654242147791

PM7_Chemical_Potential_ev -4.6555

PM7_Electronigativity_ev 4.6555

PM7_Back_Donation_Energy_ev -0.959125

PM7_Electrophilicity_ev 2.8246683500586474

OPENEYE_Name 7-[[(2~{R})-3,4-dihydro-1~{H}-isoquinolin-2-yl]methyl]quinolin-8-ol

SMILES c1ccc2c(c1)CCN(C2)Cc3ccc4cccnc4c3O

Canonical_SMILES Oc1c(ccc2c1nccc2)CN1CCc2c(C1)cccc2

InChI 1/C19H18N2O/c22-19-17(8-7-15-6-3-10-20-18(15)19)13-21-11-9-14-4-1-2-5-16(14)12-21/h1-8,10,22H,9,11-13H2

InChI_3D 1S/C19H18N2O/c22-19-17(8-7-15-6-3-10-20-18(15)19)13-21-11-9-14-4-1-2-5-16(14)12-21/h1-8,10,22H,9,11-13H2

AuxInfo 1/0/N:1,2,3,6,7,4,5,8,16,9,18,17,19,11,10,12,13,14,15,20,21,22/rA:40cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4s5;d6;d7s11;s8;d10;d13s14;s11;s12;s16;s13;d9s14;s17s18s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;0,1.0089,0;7.8632,4.4764,0;7.8478,3.4684,0;6.9636,1.9776,0;.8707,-.4993,0;.8707,1.5185,0;6.0917,1.4805,0;6.996,4.9917,0;6.9727,2.9776,0;1.7371,0,0;1.7414,1.0089,0;5.2222,1.9921,0;6.1053,3.493,0;5.2246,3.001,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.3535,1.4968,0;6.1131,4.4991,0;3.4848,1.0014,0;4.3627,3.5082,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2996,4.7204,0;8.2773,3.2124,0;7.3948,1.7245,0;.8712,-.9993,0;.8707,2.0185,0;6.0883,.9805,0;7.0028,5.4917,0;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;4.6012,1.0624,0;4.1058,1.9311,0;3.9276,3.2618,0;

Duplicates CHEMBL5196745_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196745_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196745_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196745_p0.sdf

Formula	C₁₉H₁₈N₂O
MW	290.36
InChIKey	NCIKKPFLWPYOGB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.4366
PSA	36.36
MR	92.496
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.79192
PM7_Total_Energy_ev	-3243.39258
PM7_Electronic_Energy_ev	-24498.34449
PM7_Dipole_Debye	4.37771
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.492
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	311.3
PM7_COSMO_Volue_cubic_ang	355.84
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	8.492
PM7_Energy_Gap_ev	7.673
PM7_Global_Hardness_ev	3.8365
PM7_Global_Softness_ev	0.260654242147791
PM7_Chemical_Potential_ev	-4.6555
PM7_Electronigativity_ev	4.6555
PM7_Back_Donation_Energy_ev	-0.959125
PM7_Electrophilicity_ev	2.8246683500586474
OPENEYE_Name	7-[[(2~{R})-3,4-dihydro-1~{H}-isoquinolin-2-yl]methyl]quinolin-8-ol
SMILES	c1ccc2c(c1)CCN(C2)Cc3ccc4cccnc4c3O
Canonical_SMILES	Oc1c(ccc2c1nccc2)CN1CCc2c(C1)cccc2
InChI	1/C19H18N2O/c22-19-17(8-7-15-6-3-10-20-18(15)19)13-21-11-9-14-4-1-2-5-16(14)12-21/h1-8,10,22H,9,11-13H2
InChI_3D	1S/C19H18N2O/c22-19-17(8-7-15-6-3-10-20-18(15)19)13-21-11-9-14-4-1-2-5-16(14)12-21/h1-8,10,22H,9,11-13H2
AuxInfo	1/0/N:1,2,3,6,7,4,5,8,16,9,18,17,19,11,10,12,13,14,15,20,21,22/rA:40cCCCCCCCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;s2;d5;s3;s4s5;d6;d7s11;s8;d10;d13s14;s11;s12;s16;s13;d9s14;s17s18s19;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s22;/rC:;0,1.0089,0;7.8632,4.4764,0;7.8478,3.4684,0;6.9636,1.9776,0;.8707,-.4993,0;.8707,1.5185,0;6.0917,1.4805,0;6.996,4.9917,0;6.9727,2.9776,0;1.7371,0,0;1.7414,1.0089,0;5.2222,1.9921,0;6.1053,3.493,0;5.2246,3.001,0;2.6039,-.5053,0;2.6125,1.5125,0;3.4805,-.0073,0;4.3535,1.4968,0;6.1131,4.4991,0;3.4848,1.0014,0;4.3627,3.5082,0;-.4326,-.2506,0;-.4338,1.2576,0;8.2996,4.7204,0;8.2773,3.2124,0;7.3948,1.7245,0;.8712,-.9993,0;.8707,2.0185,0;6.0883,.9805,0;7.0028,5.4917,0;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;4.6012,1.0624,0;4.1058,1.9311,0;3.9276,3.2618,0;
Duplicates	CHEMBL5196745_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196745_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196745_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196745_p0.sdf