CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112118 (13256)

Formula C₂₂H₁₈Br₂Cl₂N₂O₅

MW 621.11

InChIKey IKVWNSIHUKQMGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 11

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 8.7

logP 6.9019

PSA 93.62

MR 137.762

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.71947

PM7_Total_Energy_ev -5768.34693

PM7_Electronic_Energy_ev -41387.31585

PM7_Dipole_Debye 5.39523

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.32

PM7_LUMO_Energy_ev -1.452

PM7_COSMO_Area_square_ang 526.92

PM7_COSMO_Volue_cubic_ang 573.56

PM7_Electron_Affinity_ev 1.452

PM7_Ionization_Energy_ev 9.32

PM7_Energy_Gap_ev 7.868

PM7_Global_Hardness_ev 3.934

PM7_Global_Softness_ev 0.2541942043721403

PM7_Chemical_Potential_ev -5.386

PM7_Electronigativity_ev 5.386

PM7_Back_Donation_Energy_ev -0.9835

PM7_Electrophilicity_ev 3.6869593289273004

OPENEYE_Name 6,8-dichloro-3-[(~{E})-5-[(~{E})-(3,5-dibromo-4-hydroxy-phenyl)methyleneamino]oxypentoxyiminomethyl]chromen-4-one

SMILES c1c2c(c(cc1Cl)Cl)occ(c2=O)C=NOCCCCCON=Cc3cc(c(c(c3)Br)O)Br

Canonical_SMILES Clc1cc(Cl)c2c(c1)c(=O)c(co2)/C=N/OCCCCCO/N=C/c1cc(Br)c(c(c1)Br)O

InChI 1/C22H18Br2Cl2N2O5/c23-17-6-13(7-18(24)21(17)30)10-27-32-4-2-1-3-5-33-28-11-14-12-31-22-16(20(14)29)8-15(25)9-19(22)26/h6-12,30H,1-5H2

InChI_3D 1S/C22H18Br2Cl2N2O5/c23-17-6-13(7-18(24)21(17)30)10-27-32-4-2-1-3-5-33-28-11-14-12-31-22-16(20(14)29)8-15(25)9-19(22)26/h6-12,30H,1-5H2/b27-10+,28-11+

AuxInfo 1/0/N:18,19,20,21,22,2,3,1,4,16,17,13,6,15,9,5,11,12,10,14,8,7,32,33,30,31,23,24,25,27,26,28,29/E:(6,7)(17,18)(23,24)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClClBrBrHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;s5;;s1d4;s4d7;s2d8;d3s8;;s5;d13s14;s6;s15;;s18;s18;s19;s20;w16;w17;d14;s7s13;s8;s21s23;s22s24;s9;s10;s11;s12;s1;s2;s3;s4;s13;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:.868,-.4978,0;13.8725,.9686,0;14.7463,2.4676,0;0,1.0057,0;1.736,-.0012,0;13.8737,1.9686,0;1.7374,1.0057,0;15.6076,.9615,0;;.868,1.5138,0;14.735,.4625,0;15.6177,1.9666,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;13.009,2.4709,0;4.3408,-.5059,0;8.6749,.9825,0;9.5423,1.4802,0;7.8075,.4848,0;10.4096,1.9779,0;6.9402,-.0129,0;12.1417,1.9732,0;5.2081,-.0082,0;2.5998,-1.5032,0;2.6052,1.5109,0;16.4701,.4554,0;11.277,2.4755,0;6.0728,-.5105,0;-.8653,-.5013,0;.8676,2.5138,0;14.7294,-.5375,0;16.4858,2.463,0;.8677,-.9978,0;13.4385,.7204,0;14.7469,2.9676,0;-.4338,1.2544,0;3.911,1.2524,0;13.0104,2.9709,0;4.3394,-1.0059,0;8.9237,.5488,0;8.4261,1.4162,0;9.2934,1.9139,0;9.7911,1.0465,0;8.0564,.0511,0;7.5587,.9185,0;10.1608,2.4115,0;10.6585,1.5442,0;7.189,-.4465,0;6.6913,.4208,0;16.9048,.7023,0;

Duplicates CHEMBL112118

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112118.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112118.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112118.sdf

Formula	C₂₂H₁₈Br₂Cl₂N₂O₅
MW	621.11
InChIKey	IKVWNSIHUKQMGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	11
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	8.7
logP	6.9019
PSA	93.62
MR	137.762
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.71947
PM7_Total_Energy_ev	-5768.34693
PM7_Electronic_Energy_ev	-41387.31585
PM7_Dipole_Debye	5.39523
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.32
PM7_LUMO_Energy_ev	-1.452
PM7_COSMO_Area_square_ang	526.92
PM7_COSMO_Volue_cubic_ang	573.56
PM7_Electron_Affinity_ev	1.452
PM7_Ionization_Energy_ev	9.32
PM7_Energy_Gap_ev	7.868
PM7_Global_Hardness_ev	3.934
PM7_Global_Softness_ev	0.2541942043721403
PM7_Chemical_Potential_ev	-5.386
PM7_Electronigativity_ev	5.386
PM7_Back_Donation_Energy_ev	-0.9835
PM7_Electrophilicity_ev	3.6869593289273004
OPENEYE_Name	6,8-dichloro-3-[(~{E})-5-[(~{E})-(3,5-dibromo-4-hydroxy-phenyl)methyleneamino]oxypentoxyiminomethyl]chromen-4-one
SMILES	c1c2c(c(cc1Cl)Cl)occ(c2=O)C=NOCCCCCON=Cc3cc(c(c(c3)Br)O)Br
Canonical_SMILES	Clc1cc(Cl)c2c(c1)c(=O)c(co2)/C=N/OCCCCCO/N=C/c1cc(Br)c(c(c1)Br)O
InChI	1/C22H18Br2Cl2N2O5/c23-17-6-13(7-18(24)21(17)30)10-27-32-4-2-1-3-5-33-28-11-14-12-31-22-16(20(14)29)8-15(25)9-19(22)26/h6-12,30H,1-5H2
InChI_3D	1S/C22H18Br2Cl2N2O5/c23-17-6-13(7-18(24)21(17)30)10-27-32-4-2-1-3-5-33-28-11-14-12-31-22-16(20(14)29)8-15(25)9-19(22)26/h6-12,30H,1-5H2/b27-10+,28-11+
AuxInfo	1/0/N:18,19,20,21,22,2,3,1,4,16,17,13,6,15,9,5,11,12,10,14,8,7,32,33,30,31,23,24,25,27,26,28,29/E:(6,7)(17,18)(23,24)/rA:51nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOClClBrBrHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2s3;s5;;s1d4;s4d7;s2d8;d3s8;;s5;d13s14;s6;s15;;s18;s18;s19;s20;w16;w17;d14;s7s13;s8;s21s23;s22s24;s9;s10;s11;s12;s1;s2;s3;s4;s13;s16;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:.868,-.4978,0;13.8725,.9686,0;14.7463,2.4676,0;0,1.0057,0;1.736,-.0012,0;13.8737,1.9686,0;1.7374,1.0057,0;15.6076,.9615,0;;.868,1.5138,0;14.735,.4625,0;15.6177,1.9666,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;13.009,2.4709,0;4.3408,-.5059,0;8.6749,.9825,0;9.5423,1.4802,0;7.8075,.4848,0;10.4096,1.9779,0;6.9402,-.0129,0;12.1417,1.9732,0;5.2081,-.0082,0;2.5998,-1.5032,0;2.6052,1.5109,0;16.4701,.4554,0;11.277,2.4755,0;6.0728,-.5105,0;-.8653,-.5013,0;.8676,2.5138,0;14.7294,-.5375,0;16.4858,2.463,0;.8677,-.9978,0;13.4385,.7204,0;14.7469,2.9676,0;-.4338,1.2544,0;3.911,1.2524,0;13.0104,2.9709,0;4.3394,-1.0059,0;8.9237,.5488,0;8.4261,1.4162,0;9.2934,1.9139,0;9.7911,1.0465,0;8.0564,.0511,0;7.5587,.9185,0;10.1608,2.4115,0;10.6585,1.5442,0;7.189,-.4465,0;6.6913,.4208,0;16.9048,.7023,0;
Duplicates	CHEMBL112118
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112118.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112118.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112118.sdf