CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185613_p0_t1 (2527410)

Formula C₂₀H₁₆Cl₂N₃O₃

MW 417.27

InChIKey LYHYAVUTEDVGGZ-YTWXALLXNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.35

logP 2.1033

PSA 76.37

MR 119.556

ABS 0.56

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.08962

PM7_Total_Energy_ev -4649.9112

PM7_Electronic_Energy_ev -37457.03743

PM7_Dipole_Debye 7.55676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.388

PM7_LUMO_Energy_ev 0.62

PM7_COSMO_Area_square_ang 372.96

PM7_COSMO_Volue_cubic_ang 455.78

PM7_Electron_Affinity_ev -0.62

PM7_Ionization_Energy_ev 4.388

PM7_Energy_Gap_ev 5.008

PM7_Global_Hardness_ev 2.504

PM7_Global_Softness_ev 0.3993610223642173

PM7_Chemical_Potential_ev -1.884

PM7_Electronigativity_ev 1.884

PM7_Back_Donation_Energy_ev -0.626

PM7_Electrophilicity_ev 0.7087571884984025

OPENEYE_Name 2,6-dichloro-3-(4-formylpiperazin-1-yl)-4-hydroxy-5-(2-methyleneindol-3-yl)phenolate

SMILES c1(c(c(c(c(c1Cl)[O-])Cl)N2CCN(CC2)C=O)O)C3=c4ccccc4=NC3=C

Canonical_SMILES O=CN1CCN(CC1)c1c(O)c(c(c(c1Cl)O)Cl)C1=c2ccccc2=NC1=C

InChI 1/C20H17Cl2N3O3/c1-11-14(12-4-2-3-5-13(12)23-11)15-16(21)20(28)17(22)18(19(15)27)25-8-6-24(10-26)7-9-25/h2-5,10,27-28H,1,6-9H2/p-1/fC20H16Cl2N3O3/h28h/q-1

InChI_3D 1S/C20H17Cl2N3O3/c1-11-14(12-4-2-3-5-13(12)23-11)15-16(21)20(28)17(22)18(19(15)27)25-8-6-24(10-26)7-9-25/h2-5,10,27-28H,1,6-9H2

AuxInfo 1/1/N:15,7,8,9,10,19,20,17,18,16,14,12,13,11,1,5,6,2,4,3,27,28,21,23,22,25,26,24/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNO-OOClClHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;d7;d8;s1;s9d11;s10s12;s11;d14;;;;s17;s18;d13s14;s2s17s18;s16s19s20;s3;d16;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;/rC:3.2345,-1.9769,0;2.8737,-3.6741,0;4.5238,-3.138,0;2.5632,-2.7181,0;4.2133,-2.182,0;3.8557,-3.8889,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;-.3221,-7.202,0;.7219,-4.7575,0;2.0077,-5.9222,0;.0472,-5.5024,0;1.3329,-6.6671,0;2.6938,1.3169,0;1.6989,-4.9711,0;.3493,-6.4609,0;5.5026,-3.3431,0;-.0159,-8.154,0;1.5853,-2.5087,0;4.8814,-1.4379,0;4.1646,-4.84,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5358,.9354,0;4.5358,.0694,0;-.8108,-7.0966,0;.9115,-4.2948,0;.299,-4.4909,0;2.3147,-6.3168,0;2.4494,-5.688,0;-.2587,-5.1069,0;-.3959,-5.7341,0;1.146,-7.1309,0;1.7566,-6.9325,0;1.2502,-2.8798,0;

Duplicates CHEMBL5185613_p0_t1;CHEMBL5185613_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p0_t1.sdf

Formula	C₂₀H₁₆Cl₂N₃O₃
MW	417.27
InChIKey	LYHYAVUTEDVGGZ-YTWXALLXNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.35
logP	2.1033
PSA	76.37
MR	119.556
ABS	0.56
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.08962
PM7_Total_Energy_ev	-4649.9112
PM7_Electronic_Energy_ev	-37457.03743
PM7_Dipole_Debye	7.55676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.388
PM7_LUMO_Energy_ev	0.62
PM7_COSMO_Area_square_ang	372.96
PM7_COSMO_Volue_cubic_ang	455.78
PM7_Electron_Affinity_ev	-0.62
PM7_Ionization_Energy_ev	4.388
PM7_Energy_Gap_ev	5.008
PM7_Global_Hardness_ev	2.504
PM7_Global_Softness_ev	0.3993610223642173
PM7_Chemical_Potential_ev	-1.884
PM7_Electronigativity_ev	1.884
PM7_Back_Donation_Energy_ev	-0.626
PM7_Electrophilicity_ev	0.7087571884984025
OPENEYE_Name	2,6-dichloro-3-(4-formylpiperazin-1-yl)-4-hydroxy-5-(2-methyleneindol-3-yl)phenolate
SMILES	c1(c(c(c(c(c1Cl)[O-])Cl)N2CCN(CC2)C=O)O)C3=c4ccccc4=NC3=C
Canonical_SMILES	O=CN1CCN(CC1)c1c(O)c(c(c(c1Cl)O)Cl)C1=c2ccccc2=NC1=C
InChI	1/C20H17Cl2N3O3/c1-11-14(12-4-2-3-5-13(12)23-11)15-16(21)20(28)17(22)18(19(15)27)25-8-6-24(10-26)7-9-25/h2-5,10,27-28H,1,6-9H2/p-1/fC20H16Cl2N3O3/h28h/q-1
InChI_3D	1S/C20H17Cl2N3O3/c1-11-14(12-4-2-3-5-13(12)23-11)15-16(21)20(28)17(22)18(19(15)27)25-8-6-24(10-26)7-9-25/h2-5,10,27-28H,1,6-9H2
AuxInfo	1/1/N:15,7,8,9,10,19,20,17,18,16,14,12,13,11,1,5,6,2,4,3,27,28,21,23,22,25,26,24/E:(6,7)(8,9)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCNNNO-OOClClHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;d7;d8;s1;s9d11;s10s12;s11;d14;;;;s17;s18;d13s14;s2s17s18;s16s19s20;s3;d16;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s26;/rC:3.2345,-1.9769,0;2.8737,-3.6741,0;4.5238,-3.138,0;2.5632,-2.7181,0;4.2133,-2.182,0;3.8557,-3.8889,0;;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;2.6938,-.3125,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;-.3221,-7.202,0;.7219,-4.7575,0;2.0077,-5.9222,0;.0472,-5.5024,0;1.3329,-6.6671,0;2.6938,1.3169,0;1.6989,-4.9711,0;.3493,-6.4609,0;5.5026,-3.3431,0;-.0159,-8.154,0;1.5853,-2.5087,0;4.8814,-1.4379,0;4.1646,-4.84,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;4.5358,.9354,0;4.5358,.0694,0;-.8108,-7.0966,0;.9115,-4.2948,0;.299,-4.4909,0;2.3147,-6.3168,0;2.4494,-5.688,0;-.2587,-5.1069,0;-.3959,-5.7341,0;1.146,-7.1309,0;1.7566,-6.9325,0;1.2502,-2.8798,0;
Duplicates	CHEMBL5185613_p0_t1;CHEMBL5185613_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p0_t1.sdf