CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185386 (2527169)

Formula C₁₈H₁₄BrNO₃

MW 372.22

InChIKey MJDJWGNVFIFNNR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.96

logP 4.6921

PSA 40.46

MR 93.5545

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.64187

PM7_Total_Energy_ev -3693.45046

PM7_Electronic_Energy_ev -26667.33827

PM7_Dipole_Debye 3.12356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.327

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 332.78

PM7_COSMO_Volue_cubic_ang 368.04

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 8.327

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -4.612

PM7_Electronigativity_ev 4.612

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 2.862791924629879

OPENEYE_Name methyl 14-bromo-8-methyl-7-oxa-10-azatetracyclo[8.6.1.0^{5,17}.0^{11,16}]heptadeca-1,3,5(17),8,11(16),12,14-heptaene-3-carboxylate

SMILES c1cc(cc2c1n3c4c2cc(cc4COC(=C3)C)C(=O)OC)Br

Canonical_SMILES COC(=O)c1cc2COC(=Cn3c2c(c1)c1cc(Br)ccc31)C

InChI 1/C18H14BrNO3/c1-10-8-20-16-4-3-13(19)7-14(16)15-6-11(18(21)22-2)5-12(9-23-10)17(15)20/h3-8H,9H2,1-2H3

InChI_3D 1S/C18H14BrNO3/c1-10-8-20-16-4-3-13(19)7-14(16)15-6-11(18(21)22-2)5-12(9-23-10)17(15)20/h3-8H,9H2,1-2H3

AuxInfo 1/0/N:17,18,2,1,5,3,4,13,16,14,8,9,12,7,6,10,11,15,23,19,20,22,21/rA:37nCCCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHH/rB:d1;;;;d3;s4s6;s3d5;s5;s1d7;s6d9;s2d4;;d13;s8;s9;s14;;s10s11s13;d15;s14s16;s15s18;s12;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;-.5,.866,0;3.2872,1.2459,0;1,1.7321,0;4.3052,-.1554,0;2.4781,.6581,0;1.5,.866,0;4.2007,.8392,0;3.4962,-.7431,0;1,0,0;2.5827,-.3364,0;0,1.7321,0;1.4175,-1.711,0;2.0174,-2.5111,0;5.0097,1.4269,0;3.6635,-1.7782,0;1.5567,-3.3987,0;5.7142,3.0092,0;1.6691,-.7431,0;5.9233,1.0202,0;3.0169,-2.541,0;4.9052,2.4215,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;3.2349,1.7432,0;1.25,2.1651,0;4.762,-.3587,0;.927,-1.8076,0;4.1203,-1.5748,0;3.9634,-2.1783,0;2.0005,-3.629,0;1.1129,-3.1684,0;1.3264,-3.8425,0;5.4203,3.4138,0;6.0081,2.6047,0;6.1187,3.3031,0;

Duplicates CHEMBL5185386

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185386.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185386.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185386.sdf

Formula	C₁₈H₁₄BrNO₃
MW	372.22
InChIKey	MJDJWGNVFIFNNR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.96
logP	4.6921
PSA	40.46
MR	93.5545
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.64187
PM7_Total_Energy_ev	-3693.45046
PM7_Electronic_Energy_ev	-26667.33827
PM7_Dipole_Debye	3.12356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.327
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	332.78
PM7_COSMO_Volue_cubic_ang	368.04
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	8.327
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-4.612
PM7_Electronigativity_ev	4.612
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	2.862791924629879
OPENEYE_Name	methyl 14-bromo-8-methyl-7-oxa-10-azatetracyclo[8.6.1.0^{5,17}.0^{11,16}]heptadeca-1,3,5(17),8,11(16),12,14-heptaene-3-carboxylate
SMILES	c1cc(cc2c1n3c4c2cc(cc4COC(=C3)C)C(=O)OC)Br
Canonical_SMILES	COC(=O)c1cc2COC(=Cn3c2c(c1)c1cc(Br)ccc31)C
InChI	1/C18H14BrNO3/c1-10-8-20-16-4-3-13(19)7-14(16)15-6-11(18(21)22-2)5-12(9-23-10)17(15)20/h3-8H,9H2,1-2H3
InChI_3D	1S/C18H14BrNO3/c1-10-8-20-16-4-3-13(19)7-14(16)15-6-11(18(21)22-2)5-12(9-23-10)17(15)20/h3-8H,9H2,1-2H3
AuxInfo	1/0/N:17,18,2,1,5,3,4,13,16,14,8,9,12,7,6,10,11,15,23,19,20,22,21/rA:37nCCCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHH/rB:d1;;;;d3;s4s6;s3d5;s5;s1d7;s6d9;s2d4;;d13;s8;s9;s14;;s10s11s13;d15;s14s16;s15s18;s12;s1;s2;s3;s4;s5;s13;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;-.5,.866,0;3.2872,1.2459,0;1,1.7321,0;4.3052,-.1554,0;2.4781,.6581,0;1.5,.866,0;4.2007,.8392,0;3.4962,-.7431,0;1,0,0;2.5827,-.3364,0;0,1.7321,0;1.4175,-1.711,0;2.0174,-2.5111,0;5.0097,1.4269,0;3.6635,-1.7782,0;1.5567,-3.3987,0;5.7142,3.0092,0;1.6691,-.7431,0;5.9233,1.0202,0;3.0169,-2.541,0;4.9052,2.4215,0;-.5,2.5981,0;-.25,-.433,0;-1,.866,0;3.2349,1.7432,0;1.25,2.1651,0;4.762,-.3587,0;.927,-1.8076,0;4.1203,-1.5748,0;3.9634,-2.1783,0;2.0005,-3.629,0;1.1129,-3.1684,0;1.3264,-3.8425,0;5.4203,3.4138,0;6.0081,2.6047,0;6.1187,3.3031,0;
Duplicates	CHEMBL5185386
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185386.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185386.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185386.sdf