CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101581 (1677)

Formula C₁₇H₁₄BrNO₃

MW 360.21

InChIKey OVJMXMWWASQPSL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

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 4.27

logP 4.8068

PSA 40.58

MR 88.943

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.68012

PM7_Total_Energy_ev -3569.4147

PM7_Electronic_Energy_ev -25203.12183

PM7_Dipole_Debye 2.49456

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.098

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 326.3

PM7_COSMO_Volue_cubic_ang 363.4

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 9.098

PM7_Energy_Gap_ev 7.879

PM7_Global_Hardness_ev 3.9395

PM7_Global_Softness_ev 0.2538393197106232

PM7_Chemical_Potential_ev -5.1585

PM7_Electronigativity_ev 5.1585

PM7_Back_Donation_Energy_ev -0.984875

PM7_Electrophilicity_ev 3.3773476646782585

OPENEYE_Name 4-(3-bromophenoxy)-6,7-dimethoxy-quinoline

SMILES c1cc(cc(c1)Br)Oc2ccnc3c2cc(c(c3)OC)OC

Canonical_SMILES COc1cc2c(ccnc2cc1OC)Oc1cccc(c1)Br

InChI 1/C17H14BrNO3/c1-20-16-9-13-14(10-17(16)21-2)19-7-6-15(13)22-12-5-3-4-11(18)8-12/h3-10H,1-2H3

InChI_3D 1S/C17H14BrNO3/c1-20-16-9-13-14(10-17(16)21-2)19-7-6-15(13)22-12-5-3-4-11(18)8-12/h3-10H,1-2H3

AuxInfo 1/0/N:16,17,1,3,2,4,8,7,5,6,15,11,9,10,12,13,14,22,18,20,21,19/rA:36nCCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s6s9;s2d7;s4d9;d5;d6s13;d3s7;;;s8d10;s11s12;s13s16;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;/rC:5.844,-2.3959,0;4.9785,-1.8948,0;5.8398,-3.4011,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.1048,-3.3939,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;4.9702,-3.9052,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;4.9661,-4.9052,0;6.2776,-2.147,0;4.9806,-1.3948,0;6.2725,-3.6516,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.67,-3.6408,0;3.9191,1.2491,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;

Duplicates CHEMBL101581

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101581.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101581.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101581.sdf

Formula	C₁₇H₁₄BrNO₃
MW	360.21
InChIKey	OVJMXMWWASQPSL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
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	4.27
logP	4.8068
PSA	40.58
MR	88.943
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.68012
PM7_Total_Energy_ev	-3569.4147
PM7_Electronic_Energy_ev	-25203.12183
PM7_Dipole_Debye	2.49456
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.098
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	326.3
PM7_COSMO_Volue_cubic_ang	363.4
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	9.098
PM7_Energy_Gap_ev	7.879
PM7_Global_Hardness_ev	3.9395
PM7_Global_Softness_ev	0.2538393197106232
PM7_Chemical_Potential_ev	-5.1585
PM7_Electronigativity_ev	5.1585
PM7_Back_Donation_Energy_ev	-0.984875
PM7_Electrophilicity_ev	3.3773476646782585
OPENEYE_Name	4-(3-bromophenoxy)-6,7-dimethoxy-quinoline
SMILES	c1cc(cc(c1)Br)Oc2ccnc3c2cc(c(c3)OC)OC
Canonical_SMILES	COc1cc2c(ccnc2cc1OC)Oc1cccc(c1)Br
InChI	1/C17H14BrNO3/c1-20-16-9-13-14(10-17(16)21-2)19-7-6-15(13)22-12-5-3-4-11(18)8-12/h3-10H,1-2H3
InChI_3D	1S/C17H14BrNO3/c1-20-16-9-13-14(10-17(16)21-2)19-7-6-15(13)22-12-5-3-4-11(18)8-12/h3-10H,1-2H3
AuxInfo	1/0/N:16,17,1,3,2,4,8,7,5,6,15,11,9,10,12,13,14,22,18,20,21,19/rA:36nCCCCCCCCCCCCCCCCCNOOOBrHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;s6s9;s2d7;s4d9;d5;d6s13;d3s7;;;s8d10;s11s12;s13s16;s14s17;s15;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s16;s17;s17;s17;/rC:5.844,-2.3959,0;4.9785,-1.8948,0;5.8398,-3.4011,0;3.4805,-.0073,0;.8707,-.4993,0;.8707,1.5185,0;4.1048,-3.3939,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;;0,1.0089,0;4.9702,-3.9052,0;-.8638,-1.5013,0;-.8705,2.5063,0;2.6125,1.5125,0;2.5983,-1.5053,0;-.8653,-.5013,0;-.8675,1.5063,0;4.9661,-4.9052,0;6.2776,-2.147,0;4.9806,-1.3948,0;6.2725,-3.6516,0;3.9121,-.2597,0;.8712,-.9993,0;.8707,2.0185,0;3.67,-3.6408,0;3.9191,1.2491,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-.3705,2.5078,0;-1.3705,2.5048,0;-.8719,3.0063,0;
Duplicates	CHEMBL101581
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101581.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101581.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101581.sdf