CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111228_s0_p0 (12207)

Formula C₁₆H₁₆BrNO

MW 318.21

InChIKey FVMSCSAZMNXMPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 19

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 3.55

logP 3.6699

PSA 23.47

MR 84.895

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.40582

PM7_Total_Energy_ev -2884.59975

PM7_Electronic_Energy_ev -20683.77097

PM7_Dipole_Debye 2.25812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.38

PM7_COSMO_Area_square_ang 290.25

PM7_COSMO_Volue_cubic_ang 332.39

PM7_Electron_Affinity_ev 0.38

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -4.695

PM7_Electronigativity_ev 4.695

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 2.5542323290845887

OPENEYE_Name (1~{S},2~{S})-6-bromo-2-methyl-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-7-ol

SMILES c1ccc(cc1)C2c3cc(c(cc3CCN2C)Br)O

Canonical_SMILES CN1CCc2c([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

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/t16-/m0/s1

AuxInfo 1/0/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)/rA:35cCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHH/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;/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;4.3535,1.4968,0;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;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.2998,1.2551,0;

Duplicates CHEMBL111228_s0_p0;CHEMBL137420_p0;CHEMBL334350_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111228_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111228_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111228_s0_p0.sdf

Formula	C₁₆H₁₆BrNO
MW	318.21
InChIKey	FVMSCSAZMNXMPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	19
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	3.55
logP	3.6699
PSA	23.47
MR	84.895
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.40582
PM7_Total_Energy_ev	-2884.59975
PM7_Electronic_Energy_ev	-20683.77097
PM7_Dipole_Debye	2.25812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.38
PM7_COSMO_Area_square_ang	290.25
PM7_COSMO_Volue_cubic_ang	332.39
PM7_Electron_Affinity_ev	0.38
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-4.695
PM7_Electronigativity_ev	4.695
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	2.5542323290845887
OPENEYE_Name	(1~{S},2~{S})-6-bromo-2-methyl-1-phenyl-3,4-dihydro-1~{H}-isoquinolin-7-ol
SMILES	c1ccc(cc1)C2c3cc(c(cc3CCN2C)Br)O
Canonical_SMILES	CN1CCc2c([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
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/t16-/m0/s1
AuxInfo	1/0/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)/rA:35cCCCCCCCCCCCCCCCCNOBrHHHHHHHHHHHHHHHH/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;/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;4.3535,1.4968,0;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;4.1058,1.9311,0;4.6012,1.0624,0;4.7878,1.7445,0;-1.2998,1.2551,0;
Duplicates	CHEMBL111228_s0_p0;CHEMBL137420_p0;CHEMBL334350_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111228_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111228_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111228_s0_p0.sdf