CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109723_s0_p7 (10462)

Formula C₁₆H₁₈NO

MW 240.32

InChIKey PEUDHTAWXOYHKH-POKLFGKMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.76

logP 3.1216

PSA 24.67

MR 78.1577

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 146.3815

PM7_Total_Energy_ev -2682.92409

PM7_Electronic_Energy_ev -19375.41646

PM7_Dipole_Debye 8.35587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.215

PM7_LUMO_Energy_ev -3.913

PM7_COSMO_Area_square_ang 268.83

PM7_COSMO_Volue_cubic_ang 306.26

PM7_Electron_Affinity_ev 3.913

PM7_Ionization_Energy_ev 12.215

PM7_Energy_Gap_ev 8.302

PM7_Global_Hardness_ev 4.151

PM7_Global_Softness_ev 0.2409058058299205

PM7_Chemical_Potential_ev -8.064

PM7_Electronigativity_ev 8.064

PM7_Back_Donation_Energy_ev -1.03775

PM7_Electrophilicity_ev 7.832822934232715

OPENEYE_Name (1~{S},2~{S})-2-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol

SMILES c1ccc(cc1)C2c3cc(ccc3CC[NH+]2C)O

Canonical_SMILES C[N@H+]1CCc2c([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/p+1/fC16H18NO/h17H/q+1

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/p+1/t16-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,6,7,13,14,8,10,9,12,11,15,17,18/E:(3,4)(5,6)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/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;s17;/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;4.0927,2.6424,0;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;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-1.2998,1.2551,0;3.9768,.9121,0;

Duplicates CHEMBL109723_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109723_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109723_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109723_s0_p7.sdf

Formula	C₁₆H₁₈NO
MW	240.32
InChIKey	PEUDHTAWXOYHKH-POKLFGKMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.76
logP	3.1216
PSA	24.67
MR	78.1577
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	146.3815
PM7_Total_Energy_ev	-2682.92409
PM7_Electronic_Energy_ev	-19375.41646
PM7_Dipole_Debye	8.35587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.215
PM7_LUMO_Energy_ev	-3.913
PM7_COSMO_Area_square_ang	268.83
PM7_COSMO_Volue_cubic_ang	306.26
PM7_Electron_Affinity_ev	3.913
PM7_Ionization_Energy_ev	12.215
PM7_Energy_Gap_ev	8.302
PM7_Global_Hardness_ev	4.151
PM7_Global_Softness_ev	0.2409058058299205
PM7_Chemical_Potential_ev	-8.064
PM7_Electronigativity_ev	8.064
PM7_Back_Donation_Energy_ev	-1.03775
PM7_Electrophilicity_ev	7.832822934232715
OPENEYE_Name	(1~{S},2~{S})-2-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1ccc(cc1)C2c3cc(ccc3CC[NH+]2C)O
Canonical_SMILES	C[N@H+]1CCc2c([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/p+1/fC16H18NO/h17H/q+1
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/p+1/t16-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,6,7,13,14,8,10,9,12,11,15,17,18/E:(3,4)(5,6)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/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;s17;/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;4.0927,2.6424,0;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;3.6238,2.8161,0;4.5616,2.4687,0;4.2664,3.1113,0;-1.2998,1.2551,0;3.9768,.9121,0;
Duplicates	CHEMBL109723_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109723_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109723_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109723_s0_p7.sdf