CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195848 (2538581)

Formula C₁₄H₁₀BrClN₂O₂

MW 353.6

InChIKey VGXRMMBBYMWQPF-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.8312

PSA 58.89

MR 81.7587

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.6517

PM7_Total_Energy_ev -3305.4452

PM7_Electronic_Energy_ev -21405.05588

PM7_Dipole_Debye 2.54854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -1.208

PM7_COSMO_Area_square_ang 300.87

PM7_COSMO_Volue_cubic_ang 337.21

PM7_Electron_Affinity_ev 1.208

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 8.308

PM7_Global_Hardness_ev 4.154

PM7_Global_Softness_ev 0.2407318247472316

PM7_Chemical_Potential_ev -5.362

PM7_Electronigativity_ev 5.362

PM7_Back_Donation_Energy_ev -1.0385

PM7_Electrophilicity_ev 3.4606456427539722

OPENEYE_Name 4-[(7-bromo-5-chloro-benzofuran-2-yl)methyl]-3-methyl-1~{H}-pyridazin-6-one

SMILES c1c2cc(oc2c(cc1Cl)Br)Cc3cc(=O)[nH]nc3C

Canonical_SMILES Clc1cc2cc(oc2c(c1)Br)Cc1cc(=O)[nH]nc1C

InChI 1/C14H10BrClN2O2/c1-7-8(5-13(19)18-17-7)3-11-4-9-2-10(16)6-12(15)14(9)20-11/h2,4-6H,3H2,1H3,(H,18,19)/f/h18H

InChI_3D 1S/C14H10BrClN2O2/c1-7-8(5-13(19)18-17-7)3-11-4-9-2-10(16)6-12(15)14(9)20-11/h2,4-6H,3H2,1H3,(H,18,19)

AuxInfo 1/1/N:13,1,14,2,9,3,11,10,4,6,8,7,12,5,20,19,15,16,17,18/F:m/rA:30nCCCCCCCCCCCCCCNNOOClBrHHHHHHHHHH/rB:;;d1s2;s4;s1d3;s3d5;d2;;d9;s10;s9;s11;s8s10;d11;s12s15;d12;s5s8;s6;s7;s1;s2;s3;s9;s13;s13;s13;s14;s14;s16;/rC:1.8674,-4.9155,0;1.6822,-3.0896,0;.3637,-5.7834,0;1.3708,-4.0474,0;.3638,-4.0474,0;1.3695,-5.7834,0;-.1442,-4.9153,0;.8674,-2.4976,0;;.8674,-.4976,0;1.7348,0,0;0,1.0051,0;2.6001,-.5012,0;.8674,-1.4976,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;.0528,-3.0896,0;1.8707,-6.6488,0;-1.1442,-4.9153,0;2.3674,-4.9157,0;2.1577,-2.9352,0;.115,-6.2171,0;-.4327,-.2506,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;

Duplicates CHEMBL5195848

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195848.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195848.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195848.sdf

Formula	C₁₄H₁₀BrClN₂O₂
MW	353.6
InChIKey	VGXRMMBBYMWQPF-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.8312
PSA	58.89
MR	81.7587
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.6517
PM7_Total_Energy_ev	-3305.4452
PM7_Electronic_Energy_ev	-21405.05588
PM7_Dipole_Debye	2.54854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-1.208
PM7_COSMO_Area_square_ang	300.87
PM7_COSMO_Volue_cubic_ang	337.21
PM7_Electron_Affinity_ev	1.208
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	8.308
PM7_Global_Hardness_ev	4.154
PM7_Global_Softness_ev	0.2407318247472316
PM7_Chemical_Potential_ev	-5.362
PM7_Electronigativity_ev	5.362
PM7_Back_Donation_Energy_ev	-1.0385
PM7_Electrophilicity_ev	3.4606456427539722
OPENEYE_Name	4-[(7-bromo-5-chloro-benzofuran-2-yl)methyl]-3-methyl-1~{H}-pyridazin-6-one
SMILES	c1c2cc(oc2c(cc1Cl)Br)Cc3cc(=O)[nH]nc3C
Canonical_SMILES	Clc1cc2cc(oc2c(c1)Br)Cc1cc(=O)[nH]nc1C
InChI	1/C14H10BrClN2O2/c1-7-8(5-13(19)18-17-7)3-11-4-9-2-10(16)6-12(15)14(9)20-11/h2,4-6H,3H2,1H3,(H,18,19)/f/h18H
InChI_3D	1S/C14H10BrClN2O2/c1-7-8(5-13(19)18-17-7)3-11-4-9-2-10(16)6-12(15)14(9)20-11/h2,4-6H,3H2,1H3,(H,18,19)
AuxInfo	1/1/N:13,1,14,2,9,3,11,10,4,6,8,7,12,5,20,19,15,16,17,18/F:m/rA:30nCCCCCCCCCCCCCCNNOOClBrHHHHHHHHHH/rB:;;d1s2;s4;s1d3;s3d5;d2;;d9;s10;s9;s11;s8s10;d11;s12s15;d12;s5s8;s6;s7;s1;s2;s3;s9;s13;s13;s13;s14;s14;s16;/rC:1.8674,-4.9155,0;1.6822,-3.0896,0;.3637,-5.7834,0;1.3708,-4.0474,0;.3638,-4.0474,0;1.3695,-5.7834,0;-.1442,-4.9153,0;.8674,-2.4976,0;;.8674,-.4976,0;1.7348,0,0;0,1.0051,0;2.6001,-.5012,0;.8674,-1.4976,0;1.7348,1.0051,0;.8674,1.5126,0;-.8675,1.5026,0;.0528,-3.0896,0;1.8707,-6.6488,0;-1.1442,-4.9153,0;2.3674,-4.9157,0;2.1577,-2.9352,0;.115,-6.2171,0;-.4327,-.2506,0;2.8507,-.0685,0;2.3495,-.9339,0;3.0328,-.7518,0;.3674,-1.4976,0;1.3674,-1.4976,0;.8674,2.0126,0;
Duplicates	CHEMBL5195848
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195848.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195848.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195848.sdf