CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192853_s0 (2535301)

Formula C₁₉H₂₃NO₃

MW 313.4

InChIKey PHWSGDJVFBEEJR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.09

logP 3.3848

PSA 41.93

MR 94.8418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.46747

PM7_Total_Energy_ev -3715.13983

PM7_Electronic_Energy_ev -28447.54058

PM7_Dipole_Debye 2.24296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.877

PM7_LUMO_Energy_ev -0.004

PM7_COSMO_Area_square_ang 341.19

PM7_COSMO_Volue_cubic_ang 386

PM7_Electron_Affinity_ev 0.004

PM7_Ionization_Energy_ev 7.877

PM7_Energy_Gap_ev 7.873

PM7_Global_Hardness_ev 3.9365

PM7_Global_Softness_ev 0.2540327702273593

PM7_Chemical_Potential_ev -3.9405

PM7_Electronigativity_ev 3.9405

PM7_Back_Donation_Energy_ev -0.984125

PM7_Electrophilicity_ev 1.9722520322621617

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

SMILES c1cc(ccc1CO)N2CCc3cc(c(cc3C2C)OC)OC

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

InChI 1/C19H23NO3/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/h4-7,10-11,13,21H,8-9,12H2,1-3H3

InChI_3D 1S/C19H23NO3/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/h4-7,10-11,13,21H,8-9,12H2,1-3H3/t13-/m1/s1

AuxInfo 1/0/N:16,17,18,1,2,3,4,13,14,5,6,19,15,9,7,10,8,11,12,20,21,22,23/E:(4,5)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s13;s8;s15;;;s9;s10s14s15;s19;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;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;1.7371,0,0;1.7414,1.0089,0;6.0999,2.4927,0;4.3535,1.4968,0;;0,1.0089,0;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;6.9686,2.988,0;3.4848,1.0014,0;7.8372,3.4834,0;-.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;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;6.7209,3.4224,0;7.2162,2.5537,0;7.8399,3.9834,0;

Duplicates CHEMBL5192853_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192853_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192853_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192853_s0.sdf

Formula	C₁₉H₂₃NO₃
MW	313.4
InChIKey	PHWSGDJVFBEEJR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.09
logP	3.3848
PSA	41.93
MR	94.8418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.46747
PM7_Total_Energy_ev	-3715.13983
PM7_Electronic_Energy_ev	-28447.54058
PM7_Dipole_Debye	2.24296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.877
PM7_LUMO_Energy_ev	-0.004
PM7_COSMO_Area_square_ang	341.19
PM7_COSMO_Volue_cubic_ang	386
PM7_Electron_Affinity_ev	0.004
PM7_Ionization_Energy_ev	7.877
PM7_Energy_Gap_ev	7.873
PM7_Global_Hardness_ev	3.9365
PM7_Global_Softness_ev	0.2540327702273593
PM7_Chemical_Potential_ev	-3.9405
PM7_Electronigativity_ev	3.9405
PM7_Back_Donation_Energy_ev	-0.984125
PM7_Electrophilicity_ev	1.9722520322621617
OPENEYE_Name	[4-[(1~{R})-6,7-dimethoxy-1-methyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]phenyl]methanol
SMILES	c1cc(ccc1CO)N2CCc3cc(c(cc3C2C)OC)OC
Canonical_SMILES	COc1cc2c(cc1OC)CCN([C@@H]2C)c1ccc(cc1)CO
InChI	1/C19H23NO3/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/h4-7,10-11,13,21H,8-9,12H2,1-3H3
InChI_3D	1S/C19H23NO3/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/h4-7,10-11,13,21H,8-9,12H2,1-3H3/t13-/m1/s1
AuxInfo	1/0/N:16,17,18,1,2,3,4,13,14,5,6,19,15,9,7,10,8,11,12,20,21,22,23/E:(4,5)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s13;s8;s15;;;s9;s10s14s15;s19;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;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;1.7371,0,0;1.7414,1.0089,0;6.0999,2.4927,0;4.3535,1.4968,0;;0,1.0089,0;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;6.9686,2.988,0;3.4848,1.0014,0;7.8372,3.4834,0;-.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;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;6.7209,3.4224,0;7.2162,2.5537,0;7.8399,3.9834,0;
Duplicates	CHEMBL5192853_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192853_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192853_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192750-0005192999/CHEMBL5192853_s0.sdf