CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190428_p0_t1 (2532650)

Formula C₁₉H₁₅Cl₂N₂O₃

MW 390.25

InChIKey KFTGSVBAPMOASB-NFOPATHKNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 42

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 2.0877

PSA 65.29

MR 108.434

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.28621

PM7_Total_Energy_ev -4327.04507

PM7_Electronic_Energy_ev -33877.20715

PM7_Dipole_Debye 9.28813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.253

PM7_LUMO_Energy_ev 0.711

PM7_COSMO_Area_square_ang 346.19

PM7_COSMO_Volue_cubic_ang 424.85

PM7_Electron_Affinity_ev -0.711

PM7_Ionization_Energy_ev 4.253

PM7_Energy_Gap_ev 4.964

PM7_Global_Hardness_ev 2.482

PM7_Global_Softness_ev 0.40290088638195004

PM7_Chemical_Potential_ev -1.771

PM7_Electronigativity_ev 1.771

PM7_Back_Donation_Energy_ev -0.6205

PM7_Electrophilicity_ev 0.6318374294923449

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

SMILES c1(c(c(c(c(c1Cl)[O-])Cl)N2CCOCC2)O)C3=c4ccccc4=NC3=C

Canonical_SMILES C=C1N=c2c(=C1c1c(O)c(N3CCOCC3)c(c(c1Cl)O)Cl)cccc2

InChI 1/C19H16Cl2N2O3/c1-10-13(11-4-2-3-5-12(11)22-10)14-15(20)19(25)16(21)17(18(14)24)23-6-8-26-9-7-23/h2-5,24-25H,1,6-9H2/p-1/fC19H15Cl2N2O3/h25h/q-1

InChI_3D 1S/C19H16Cl2N2O3/c1-10-13(11-4-2-3-5-12(11)22-10)14-15(20)19(25)16(21)17(18(14)24)23-6-8-26-9-7-23/h2-5,24-25H,1,6-9H2

AuxInfo 1/1/N:15,7,8,9,10,16,17,18,19,14,12,13,11,1,5,6,2,4,3,25,26,20,21,24,22,23/E:(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNO-OOClClHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;d7;d8;s1;s9d11;s10s12;s11;d14;;;s16;s17;d13s14;s2s16s17;s3;s18s19;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;/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;.7219,-4.7574,0;2.0078,-5.9222,0;.0471,-5.5024,0;1.3329,-6.6672,0;2.6938,1.3169,0;1.6989,-4.9711,0;5.5026,-3.3431,0;.3492,-6.461,0;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;.9115,-4.2947,0;.299,-4.4907,0;2.3148,-6.3168,0;2.4495,-5.6879,0;-.2588,-5.1068,0;-.396,-5.734,0;1.1461,-7.1309,0;1.7567,-6.9326,0;1.2502,-2.8798,0;

Duplicates CHEMBL5190428_p0_t1;CHEMBL5190428_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p0_t1.sdf

Formula	C₁₉H₁₅Cl₂N₂O₃
MW	390.25
InChIKey	KFTGSVBAPMOASB-NFOPATHKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	42
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	2.0877
PSA	65.29
MR	108.434
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.28621
PM7_Total_Energy_ev	-4327.04507
PM7_Electronic_Energy_ev	-33877.20715
PM7_Dipole_Debye	9.28813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.253
PM7_LUMO_Energy_ev	0.711
PM7_COSMO_Area_square_ang	346.19
PM7_COSMO_Volue_cubic_ang	424.85
PM7_Electron_Affinity_ev	-0.711
PM7_Ionization_Energy_ev	4.253
PM7_Energy_Gap_ev	4.964
PM7_Global_Hardness_ev	2.482
PM7_Global_Softness_ev	0.40290088638195004
PM7_Chemical_Potential_ev	-1.771
PM7_Electronigativity_ev	1.771
PM7_Back_Donation_Energy_ev	-0.6205
PM7_Electrophilicity_ev	0.6318374294923449
OPENEYE_Name	2,6-dichloro-4-hydroxy-3-(2-methyleneindol-3-yl)-5-morpholino-phenolate
SMILES	c1(c(c(c(c(c1Cl)[O-])Cl)N2CCOCC2)O)C3=c4ccccc4=NC3=C
Canonical_SMILES	C=C1N=c2c(=C1c1c(O)c(N3CCOCC3)c(c(c1Cl)O)Cl)cccc2
InChI	1/C19H16Cl2N2O3/c1-10-13(11-4-2-3-5-12(11)22-10)14-15(20)19(25)16(21)17(18(14)24)23-6-8-26-9-7-23/h2-5,24-25H,1,6-9H2/p-1/fC19H15Cl2N2O3/h25h/q-1
InChI_3D	1S/C19H16Cl2N2O3/c1-10-13(11-4-2-3-5-12(11)22-10)14-15(20)19(25)16(21)17(18(14)24)23-6-8-26-9-7-23/h2-5,24-25H,1,6-9H2
AuxInfo	1/1/N:15,7,8,9,10,16,17,18,19,14,12,13,11,1,5,6,2,4,3,25,26,20,21,24,22,23/E:(6,7)(8,9)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCCNNO-OOClClHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;d7;d8;s1;s9d11;s10s12;s11;d14;;;s16;s17;d13s14;s2s16s17;s3;s18s19;s4;s5;s6;s7;s8;s9;s10;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s24;/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;.7219,-4.7574,0;2.0078,-5.9222,0;.0471,-5.5024,0;1.3329,-6.6672,0;2.6938,1.3169,0;1.6989,-4.9711,0;5.5026,-3.3431,0;.3492,-6.461,0;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;.9115,-4.2947,0;.299,-4.4907,0;2.3148,-6.3168,0;2.4495,-5.6879,0;-.2588,-5.1068,0;-.396,-5.734,0;1.1461,-7.1309,0;1.7567,-6.9326,0;1.2502,-2.8798,0;
Duplicates	CHEMBL5190428_p0_t1;CHEMBL5190428_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190428_p0_t1.sdf