CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109723_s0_p0 (10461)

Formula C₁₆H₁₇NO

MW 239.32

InChIKey PEUDHTAWXOYHKH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 2.9074

PSA 23.47

MR 77.195

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.59405

PM7_Total_Energy_ev -2675.75485

PM7_Electronic_Energy_ev -19028.8807

PM7_Dipole_Debye 0.99769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.899

PM7_LUMO_Energy_ev -0.01

PM7_COSMO_Area_square_ang 267.01

PM7_COSMO_Volue_cubic_ang 303.65

PM7_Electron_Affinity_ev 0.01

PM7_Ionization_Energy_ev 8.899

PM7_Energy_Gap_ev 8.889

PM7_Global_Hardness_ev 4.4445

PM7_Global_Softness_ev 0.22499718753515582

PM7_Chemical_Potential_ev -4.4545

PM7_Electronigativity_ev 4.4545

PM7_Back_Donation_Energy_ev -1.111125

PM7_Electrophilicity_ev 2.2322612498593766

OPENEYE_Name (1~{S},2~{S})-2-methyl-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-7-ol

SMILES c1ccc(cc1)C2c3cc(ccc3CCN2C)O

Canonical_SMILES CN1CCc2c([C@@H]1c1ccccc1)cc(cc2)O

InChI 1/C16H17NO/c1-17-10-9-12-7-8-14(18)11-15(12)16(17)13-5-3-2-4-6-13/h2-8,11,16,18H,9-10H2,1H3

InChI_3D 1S/C16H17NO/c1-17-10-9-12-7-8-14(18)11-15(12)16(17)13-5-3-2-4-6-13/h2-8,11,16,18H,9-10H2,1H3/t16-/m0/s1

AuxInfo 1/0/N:16,1,2,3,4,5,6,7,13,14,8,10,9,12,11,15,17,18/E:(3,4)(5,6)/rA:35cCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s13;s9s11;;s14s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s16;s16;s18;/rC:.2004,4.3974,0;1.185,4.5721,0;-.146,3.4592,0;1.8298,3.801,0;.4988,2.6881,0;.8707,-.4993,0;;.8707,1.5185,0;1.49,2.855,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;5.005,1.8683,0;3.4848,1.0014,0;-.8675,1.5063,0;-.1203,4.7809,0;1.3562,5.0419,0;-.6387,3.374,0;2.3221,3.8884,0;.3256,2.219,0;.8712,-.9993,0;-.4326,-.2506,0;.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;4.7573,2.3026,0;5.2527,1.434,0;5.4393,2.116,0;-1.2998,1.2551,0;

Duplicates CHEMBL109723_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109723_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109723_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109723_s0_p0.sdf

Formula	C₁₆H₁₇NO
MW	239.32
InChIKey	PEUDHTAWXOYHKH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	2.9074
PSA	23.47
MR	77.195
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.59405
PM7_Total_Energy_ev	-2675.75485
PM7_Electronic_Energy_ev	-19028.8807
PM7_Dipole_Debye	0.99769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.899
PM7_LUMO_Energy_ev	-0.01
PM7_COSMO_Area_square_ang	267.01
PM7_COSMO_Volue_cubic_ang	303.65
PM7_Electron_Affinity_ev	0.01
PM7_Ionization_Energy_ev	8.899
PM7_Energy_Gap_ev	8.889
PM7_Global_Hardness_ev	4.4445
PM7_Global_Softness_ev	0.22499718753515582
PM7_Chemical_Potential_ev	-4.4545
PM7_Electronigativity_ev	4.4545
PM7_Back_Donation_Energy_ev	-1.111125
PM7_Electrophilicity_ev	2.2322612498593766
OPENEYE_Name	(1~{S},2~{S})-2-methyl-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-7-ol
SMILES	c1ccc(cc1)C2c3cc(ccc3CCN2C)O
Canonical_SMILES	CN1CCc2c([C@@H]1c1ccccc1)cc(cc2)O
InChI	1/C16H17NO/c1-17-10-9-12-7-8-14(18)11-15(12)16(17)13-5-3-2-4-6-13/h2-8,11,16,18H,9-10H2,1H3
InChI_3D	1S/C16H17NO/c1-17-10-9-12-7-8-14(18)11-15(12)16(17)13-5-3-2-4-6-13/h2-8,11,16,18H,9-10H2,1H3/t16-/m0/s1
AuxInfo	1/0/N:16,1,2,3,4,5,6,7,13,14,8,10,9,12,11,15,17,18/E:(3,4)(5,6)/rA:35cCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s8d10;s7d8;s10;s13;s9s11;;s14s15s16;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s16;s16;s16;s18;/rC:.2004,4.3974,0;1.185,4.5721,0;-.146,3.4592,0;1.8298,3.801,0;.4988,2.6881,0;.8707,-.4993,0;;.8707,1.5185,0;1.49,2.855,0;1.7371,0,0;1.7414,1.0089,0;0,1.0089,0;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;5.005,1.8683,0;3.4848,1.0014,0;-.8675,1.5063,0;-.1203,4.7809,0;1.3562,5.0419,0;-.6387,3.374,0;2.3221,3.8884,0;.3256,2.219,0;.8712,-.9993,0;-.4326,-.2506,0;.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;4.7573,2.3026,0;5.2527,1.434,0;5.4393,2.116,0;-1.2998,1.2551,0;
Duplicates	CHEMBL109723_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109723_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109723_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109723_s0_p0.sdf