CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111228_s0_p7 (12208)

Formula C₁₆H₁₇BrNO

MW 319.22

InChIKey FVMSCSAZMNXMPH-RYQJRFMFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 19

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 3.55

logP 3.8841

PSA 24.67

MR 85.8577

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 154.46992

PM7_Total_Energy_ev -2891.67052

PM7_Electronic_Energy_ev -21036.02369

PM7_Dipole_Debye 14.73104

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.923

PM7_LUMO_Energy_ev -3.991

PM7_COSMO_Area_square_ang 292.34

PM7_COSMO_Volue_cubic_ang 335.49

PM7_Electron_Affinity_ev 3.991

PM7_Ionization_Energy_ev 11.923

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -7.957

PM7_Electronigativity_ev 7.957

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 7.982078794755421

OPENEYE_Name (1~{S},2~{S})-6-bromo-2-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol

SMILES c1ccc(cc1)C2c3cc(c(cc3CC[NH+]2C)Br)O

Canonical_SMILES C[N@H+]1CCc2c([C@@H]1c1ccccc1)cc(c(c2)Br)O

InChI 1/C16H16BrNO/c1-18-8-7-12-9-14(17)15(19)10-13(12)16(18)11-5-3-2-4-6-11/h2-6,9-10,16,19H,7-8H2,1H3/p+1/fC16H17BrNO/h18H/q+1

InChI_3D 1S/C16H16BrNO/c1-18-8-7-12-9-14(17)15(19)10-13(12)16(18)11-5-3-2-4-6-11/h2-6,9-10,16,19H,7-8H2,1H3/p+1/t16-/m0/s1

AuxInfo 1/1/N:16,1,2,3,4,5,13,14,7,6,8,10,9,12,11,15,19,17,18/E:(3,4)(5,6)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCN+OBrHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;s10;s13;s8s9;;s14s15s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;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;.8707,1.5185,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;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;-.8653,-.5013,0;-.1203,4.7809,0;1.3562,5.0419,0;-.6387,3.374,0;2.3221,3.8884,0;.3256,2.219,0;.8707,2.0185,0;.8712,-.9993,0;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 CHEMBL111228_s0_p7;CHEMBL137420_p7;CHEMBL334350_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111228_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111228_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111228_s0_p7.sdf

Formula	C₁₆H₁₇BrNO
MW	319.22
InChIKey	FVMSCSAZMNXMPH-RYQJRFMFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	19
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	3.55
logP	3.8841
PSA	24.67
MR	85.8577
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	154.46992
PM7_Total_Energy_ev	-2891.67052
PM7_Electronic_Energy_ev	-21036.02369
PM7_Dipole_Debye	14.73104
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.923
PM7_LUMO_Energy_ev	-3.991
PM7_COSMO_Area_square_ang	292.34
PM7_COSMO_Volue_cubic_ang	335.49
PM7_Electron_Affinity_ev	3.991
PM7_Ionization_Energy_ev	11.923
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-7.957
PM7_Electronigativity_ev	7.957
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	7.982078794755421
OPENEYE_Name	(1~{S},2~{S})-6-bromo-2-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium-7-ol
SMILES	c1ccc(cc1)C2c3cc(c(cc3CC[NH+]2C)Br)O
Canonical_SMILES	C[N@H+]1CCc2c([C@@H]1c1ccccc1)cc(c(c2)Br)O
InChI	1/C16H16BrNO/c1-18-8-7-12-9-14(17)15(19)10-13(12)16(18)11-5-3-2-4-6-11/h2-6,9-10,16,19H,7-8H2,1H3/p+1/fC16H17BrNO/h18H/q+1
InChI_3D	1S/C16H16BrNO/c1-18-8-7-12-9-14(17)15(19)10-13(12)16(18)11-5-3-2-4-6-11/h2-6,9-10,16,19H,7-8H2,1H3/p+1/t16-/m0/s1
AuxInfo	1/1/N:16,1,2,3,4,5,13,14,7,6,8,10,9,12,11,15,19,17,18/E:(3,4)(5,6)/F:m/E:m/rA:36cCCCCCCCCCCCCCCCCN+OBrHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;s10;s13;s8s9;;s14s15s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;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;.8707,1.5185,0;.8707,-.4993,0;1.49,2.855,0;1.7414,1.0089,0;1.7371,0,0;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;-.8653,-.5013,0;-.1203,4.7809,0;1.3562,5.0419,0;-.6387,3.374,0;2.3221,3.8884,0;.3256,2.219,0;.8707,2.0185,0;.8712,-.9993,0;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	CHEMBL111228_s0_p7;CHEMBL137420_p7;CHEMBL334350_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111228_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111228_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111228_s0_p7.sdf