CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188805_s0 (2530801)

Formula C₁₉H₂₁NO₃

MW 311.38

InChIKey IMCJDYUTLLTCGQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

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 3.58

logP 3.705

PSA 38.77

MR 94.1015

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.87381

PM7_Total_Energy_ev -3687.94219

PM7_Electronic_Energy_ev -27818.2333

PM7_Dipole_Debye 5.72369

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.333

PM7_LUMO_Energy_ev -0.256

PM7_COSMO_Area_square_ang 335.64

PM7_COSMO_Volue_cubic_ang 380.87

PM7_Electron_Affinity_ev 0.256

PM7_Ionization_Energy_ev 8.333

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -4.2945

PM7_Electronigativity_ev 4.2945

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 2.283363903677108

OPENEYE_Name 4-[(1~{S})-6,7-dimethoxy-1-methyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]benzaldehyde

SMILES c1cc(ccc1C=O)N2CCc3cc(c(cc3C2C)OC)OC

Canonical_SMILES COc1cc2c(cc1OC)CCN([C@H]2C)c1ccc(cc1)C=O

InChI 1/C19H21NO3/c1-13-17-11-19(23-3)18(22-2)10-15(17)8-9-20(13)16-6-4-14(12-21)5-7-16/h4-7,10-13H,8-9H2,1-3H3

InChI_3D 1S/C19H21NO3/c1-13-17-11-19(23-3)18(22-2)10-15(17)8-9-20(13)16-6-4-14(12-21)5-7-16/h4-7,10-13H,8-9H2,1-3H3/t13-/m0/s1

AuxInfo 1/0/N:17,18,19,1,2,3,4,14,15,5,6,13,16,7,8,10,9,11,12,20,21,22,23/E:(4,5)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s7;s8;s14;s9;s16;;;s10s15s16;d13;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;-.8638,-1.5013,0;-.8705,2.5063,0;3.4848,1.0014,0;7.8319,2.4834,0;-.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;6.9712,3.488,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;2.3546,2.6004,0;1.5875,1.9589,0;1.6503,2.6633,0;-.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 CHEMBL5188805_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188805_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188805_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188805_s0.sdf

Formula	C₁₉H₂₁NO₃
MW	311.38
InChIKey	IMCJDYUTLLTCGQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
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	3.58
logP	3.705
PSA	38.77
MR	94.1015
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.87381
PM7_Total_Energy_ev	-3687.94219
PM7_Electronic_Energy_ev	-27818.2333
PM7_Dipole_Debye	5.72369
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.333
PM7_LUMO_Energy_ev	-0.256
PM7_COSMO_Area_square_ang	335.64
PM7_COSMO_Volue_cubic_ang	380.87
PM7_Electron_Affinity_ev	0.256
PM7_Ionization_Energy_ev	8.333
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-4.2945
PM7_Electronigativity_ev	4.2945
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	2.283363903677108
OPENEYE_Name	4-[(1~{S})-6,7-dimethoxy-1-methyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]benzaldehyde
SMILES	c1cc(ccc1C=O)N2CCc3cc(c(cc3C2C)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)CCN([C@H]2C)c1ccc(cc1)C=O
InChI	1/C19H21NO3/c1-13-17-11-19(23-3)18(22-2)10-15(17)8-9-20(13)16-6-4-14(12-21)5-7-16/h4-7,10-13H,8-9H2,1-3H3
InChI_3D	1S/C19H21NO3/c1-13-17-11-19(23-3)18(22-2)10-15(17)8-9-20(13)16-6-4-14(12-21)5-7-16/h4-7,10-13H,8-9H2,1-3H3/t13-/m0/s1
AuxInfo	1/0/N:17,18,19,1,2,3,4,14,15,5,6,13,16,7,8,10,9,11,12,20,21,22,23/E:(4,5)(6,7)/rA:44cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;d6s8;s3d4;s5;s6d11;s7;s8;s14;s9;s16;;;s10s15s16;d13;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/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;3.4805,-.0073,0;2.6125,1.5125,0;1.9711,2.2797,0;-.8638,-1.5013,0;-.8705,2.5063,0;3.4848,1.0014,0;7.8319,2.4834,0;-.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;6.9712,3.488,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;2.9355,1.8942,0;2.3546,2.6004,0;1.5875,1.9589,0;1.6503,2.6633,0;-.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	CHEMBL5188805_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188805_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188805_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188805_s0.sdf