CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196116 (2538869)

Formula C₁₇H₁₄BrNO₂

MW 344.21

InChIKey BEAURCOYXGTTPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.0652

PSA 39.19

MR 85.8945

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.28908

PM7_Total_Energy_ev -3275.31743

PM7_Electronic_Energy_ev -22517.13635

PM7_Dipole_Debye 4.03866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.434

PM7_LUMO_Energy_ev -1.194

PM7_COSMO_Area_square_ang 315.52

PM7_COSMO_Volue_cubic_ang 348.7

PM7_Electron_Affinity_ev 1.194

PM7_Ionization_Energy_ev 9.434

PM7_Energy_Gap_ev 8.24

PM7_Global_Hardness_ev 4.12

PM7_Global_Softness_ev 0.24271844660194175

PM7_Chemical_Potential_ev -5.314

PM7_Electronigativity_ev 5.314

PM7_Back_Donation_Energy_ev -1.03

PM7_Electrophilicity_ev 3.4270140776699027

OPENEYE_Name (2~{E})-7-bromo-2-[(6-methoxy-2-pyridyl)methylene]tetralin-1-one

SMILES c1cc(nc(c1)OC)C=C2C(=O)c3cc(ccc3CC2)Br

Canonical_SMILES COc1cccc(n1)/C=C/1CCc2c(C1=O)cc(cc2)Br

InChI 1/C17H14BrNO2/c1-21-16-4-2-3-14(19-16)9-12-6-5-11-7-8-13(18)10-15(11)17(12)20/h2-4,7-10H,5-6H2,1H3

InChI_3D 1S/C17H14BrNO2/c1-21-16-4-2-3-14(19-16)9-12-6-5-11-7-8-13(18)10-15(11)17(12)20/h2-4,7-10H,5-6H2,1H3/b12-9+

AuxInfo 1/0/N:17,1,4,5,15,16,2,3,14,6,8,13,9,10,7,11,12,21,18,19,20/rA:35nCCCCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s6;s2d7;s3d6;s4;d5;s7;s12;s10w13;s8;s13s15;;d10s11;d12;s11s17;s9;s1;s2;s3;s4;s5;s6;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;-1.7519,6.0134,0;-.8796,6.5136,0;-.8675,.4975,0;.8675,.4975,0;-.0072,5.0127,0;-.8715,4.5064,0;-1.7432,5.0079,0;-.0072,6.0132,0;-.8675,1.5027,0;.8675,1.5027,0;-.8699,3.5064,0;-1.7379,3.0001,0;-1.735,2.0001,0;-2.6133,4.5093,0;-2.6097,3.5016,0;1.7379,3.0001,0;0,2.0104,0;-.0024,3.0089,0;1.735,2.0001,0;.8581,6.5144,0;0,-.5,0;-2.1856,6.2622,0;-.8795,7.0136,0;-1.3001,.2469,0;1.3001,.2469,0;.4266,4.7641,0;-2.1673,1.7489,0;-2.7838,4.9793,0;-3.1056,4.4219,0;-3.1023,3.587,0;-2.7796,3.0314,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;

Duplicates CHEMBL5196116

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196116.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196116.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196116.sdf

Formula	C₁₇H₁₄BrNO₂
MW	344.21
InChIKey	BEAURCOYXGTTPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.0652
PSA	39.19
MR	85.8945
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.28908
PM7_Total_Energy_ev	-3275.31743
PM7_Electronic_Energy_ev	-22517.13635
PM7_Dipole_Debye	4.03866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.434
PM7_LUMO_Energy_ev	-1.194
PM7_COSMO_Area_square_ang	315.52
PM7_COSMO_Volue_cubic_ang	348.7
PM7_Electron_Affinity_ev	1.194
PM7_Ionization_Energy_ev	9.434
PM7_Energy_Gap_ev	8.24
PM7_Global_Hardness_ev	4.12
PM7_Global_Softness_ev	0.24271844660194175
PM7_Chemical_Potential_ev	-5.314
PM7_Electronigativity_ev	5.314
PM7_Back_Donation_Energy_ev	-1.03
PM7_Electrophilicity_ev	3.4270140776699027
OPENEYE_Name	(2~{E})-7-bromo-2-[(6-methoxy-2-pyridyl)methylene]tetralin-1-one
SMILES	c1cc(nc(c1)OC)C=C2C(=O)c3cc(ccc3CC2)Br
Canonical_SMILES	COc1cccc(n1)/C=C/1CCc2c(C1=O)cc(cc2)Br
InChI	1/C17H14BrNO2/c1-21-16-4-2-3-14(19-16)9-12-6-5-11-7-8-13(18)10-15(11)17(12)20/h2-4,7-10H,5-6H2,1H3
InChI_3D	1S/C17H14BrNO2/c1-21-16-4-2-3-14(19-16)9-12-6-5-11-7-8-13(18)10-15(11)17(12)20/h2-4,7-10H,5-6H2,1H3/b12-9+
AuxInfo	1/0/N:17,1,4,5,15,16,2,3,14,6,8,13,9,10,7,11,12,21,18,19,20/rA:35nCCCCCCCCCCCCCCCCCNOOBrHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s6;s2d7;s3d6;s4;d5;s7;s12;s10w13;s8;s13s15;;d10s11;d12;s11s17;s9;s1;s2;s3;s4;s5;s6;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;-1.7519,6.0134,0;-.8796,6.5136,0;-.8675,.4975,0;.8675,.4975,0;-.0072,5.0127,0;-.8715,4.5064,0;-1.7432,5.0079,0;-.0072,6.0132,0;-.8675,1.5027,0;.8675,1.5027,0;-.8699,3.5064,0;-1.7379,3.0001,0;-1.735,2.0001,0;-2.6133,4.5093,0;-2.6097,3.5016,0;1.7379,3.0001,0;0,2.0104,0;-.0024,3.0089,0;1.735,2.0001,0;.8581,6.5144,0;0,-.5,0;-2.1856,6.2622,0;-.8795,7.0136,0;-1.3001,.2469,0;1.3001,.2469,0;.4266,4.7641,0;-2.1673,1.7489,0;-2.7838,4.9793,0;-3.1056,4.4219,0;-3.1023,3.587,0;-2.7796,3.0314,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;
Duplicates	CHEMBL5196116
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196116.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196116.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196116.sdf