CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189286_p0_t1 (2531348)

Formula C₂₆H₂₅Cl₂N₃O₆

MW 546.41

InChIKey AQPBRFCSVWEYLF-DEGKSNOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.01

logP 1.7976

PSA 113.1

MR 150.868

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.10602

PM7_Total_Energy_ev -6389.78089

PM7_Electronic_Energy_ev -62874.3228

PM7_Dipole_Debye 21.55187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.912

PM7_LUMO_Energy_ev -1.306

PM7_COSMO_Area_square_ang 445.1

PM7_COSMO_Volue_cubic_ang 613.29

PM7_Electron_Affinity_ev 1.306

PM7_Ionization_Energy_ev 6.912

PM7_Energy_Gap_ev 5.606

PM7_Global_Hardness_ev 2.803

PM7_Global_Softness_ev 0.35676061362825545

PM7_Chemical_Potential_ev -4.109

PM7_Electronigativity_ev 4.109

PM7_Back_Donation_Energy_ev -0.70075

PM7_Electrophilicity_ev 3.0117518729932216

OPENEYE_Name 2,6-dichloro-4-hydroxy-3-[4-[2-[(~{E})-4-methoxy-4-oxo-but-2-enoyl]oxyethyl]piperazin-4-ium-1-yl]-5-(2-methyleneindol-3-yl)phenolate

SMILES c1(c(c(c(c(c1Cl)[O-])Cl)N2CC[NH+](CC2)CCOC(=O)C=CC(=O)OC)O)C3=c4ccccc4=NC3=C

Canonical_SMILES COC(=O)/C=C/C(=O)OCC[N@@H+]1CCN(CC1)c1c(Cl)c(O)c(c(c1O)C1=c2ccccc2=NC1=C)Cl

InChI 1/C26H25Cl2N3O6/c1-15-20(16-5-3-4-6-17(16)29-15)21-22(27)26(35)23(28)24(25(21)34)31-11-9-30(10-12-31)13-14-37-19(33)8-7-18(32)36-2/h3-8,34-35H,1,9-14H2,2H3/f/h35h,30H

InChI_3D 1S/C26H25Cl2N3O6/c1-15-20(16-5-3-4-6-17(16)29-15)21-22(27)26(35)23(28)24(25(21)34)31-11-9-30(10-12-31)13-14-37-19(33)8-7-18(32)36-2/h3-8,34-35H,1,9-14H2,2H3/p+1/b8-7+

AuxInfo 1/1/N:15,24,7,8,9,10,16,17,22,23,20,21,25,26,14,12,13,18,19,11,1,5,6,2,4,3,36,37,27,29,28,31,32,33,30,34,35/E:(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;d7;d8;s1;s9d11;s10s12;s11;d14;;w16;s16;s17;;;s20;s21;;;s25;d13s14;s2s20s21;s22s23s25;s3;d18;d19;s4;s18s24;s19s26;s5;s6;s7;s8;s9;s10;s15;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s33;/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;1.8734,-12.2695,0;1.0259,-11.7387,0;1.8374,-13.2688,0;1.0619,-10.7393,0;.7219,-4.7575,0;2.0077,-5.9222,0;.0472,-5.5024,0;1.3329,-6.6671,0;2.6489,-14.799,0;.2863,-8.2098,0;.2504,-9.2091,0;2.6938,1.3169,0;1.6989,-4.9711,0;.3493,-6.4609,0;5.5026,-3.3431,0;.954,-13.7374,0;1.9453,-10.2708,0;1.5853,-2.5087,0;2.6849,-13.7997,0;.2144,-10.2085,0;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;2.3151,-12.0352,0;.5842,-11.9729,0;.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;2.1493,-14.781,0;3.1486,-14.817,0;2.6309,-15.2987,0;.786,-8.2278,0;-.2133,-8.1918,0;-.2493,-9.1911,0;.7501,-9.2271,0;-.1462,-6.528,0;1.2502,-2.8798,0;

Duplicates CHEMBL5189286_p0_t1;CHEMBL5189286_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189286_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189286_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189286_p0_t1.sdf

Formula	C₂₆H₂₅Cl₂N₃O₆
MW	546.41
InChIKey	AQPBRFCSVWEYLF-DEGKSNOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.01
logP	1.7976
PSA	113.1
MR	150.868
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.10602
PM7_Total_Energy_ev	-6389.78089
PM7_Electronic_Energy_ev	-62874.3228
PM7_Dipole_Debye	21.55187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.912
PM7_LUMO_Energy_ev	-1.306
PM7_COSMO_Area_square_ang	445.1
PM7_COSMO_Volue_cubic_ang	613.29
PM7_Electron_Affinity_ev	1.306
PM7_Ionization_Energy_ev	6.912
PM7_Energy_Gap_ev	5.606
PM7_Global_Hardness_ev	2.803
PM7_Global_Softness_ev	0.35676061362825545
PM7_Chemical_Potential_ev	-4.109
PM7_Electronigativity_ev	4.109
PM7_Back_Donation_Energy_ev	-0.70075
PM7_Electrophilicity_ev	3.0117518729932216
OPENEYE_Name	2,6-dichloro-4-hydroxy-3-[4-[2-[(~{E})-4-methoxy-4-oxo-but-2-enoyl]oxyethyl]piperazin-4-ium-1-yl]-5-(2-methyleneindol-3-yl)phenolate
SMILES	c1(c(c(c(c(c1Cl)[O-])Cl)N2CC[NH+](CC2)CCOC(=O)C=CC(=O)OC)O)C3=c4ccccc4=NC3=C
Canonical_SMILES	COC(=O)/C=C/C(=O)OCC[N@@H+]1CCN(CC1)c1c(Cl)c(O)c(c(c1O)C1=c2ccccc2=NC1=C)Cl
InChI	1/C26H25Cl2N3O6/c1-15-20(16-5-3-4-6-17(16)29-15)21-22(27)26(35)23(28)24(25(21)34)31-11-9-30(10-12-31)13-14-37-19(33)8-7-18(32)36-2/h3-8,34-35H,1,9-14H2,2H3/f/h35h,30H
InChI_3D	1S/C26H25Cl2N3O6/c1-15-20(16-5-3-4-6-17(16)29-15)21-22(27)26(35)23(28)24(25(21)34)31-11-9-30(10-12-31)13-14-37-19(33)8-7-18(32)36-2/h3-8,34-35H,1,9-14H2,2H3/p+1/b8-7+
AuxInfo	1/1/N:15,24,7,8,9,10,16,17,22,23,20,21,25,26,14,12,13,18,19,11,1,5,6,2,4,3,36,37,27,29,28,31,32,33,30,34,35/E:(9,10)(11,12)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;s7;d7;d8;s1;s9d11;s10s12;s11;d14;;w16;s16;s17;;;s20;s21;;;s25;d13s14;s2s20s21;s22s23s25;s3;d18;d19;s4;s18s24;s19s26;s5;s6;s7;s8;s9;s10;s15;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s33;/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;1.8734,-12.2695,0;1.0259,-11.7387,0;1.8374,-13.2688,0;1.0619,-10.7393,0;.7219,-4.7575,0;2.0077,-5.9222,0;.0472,-5.5024,0;1.3329,-6.6671,0;2.6489,-14.799,0;.2863,-8.2098,0;.2504,-9.2091,0;2.6938,1.3169,0;1.6989,-4.9711,0;.3493,-6.4609,0;5.5026,-3.3431,0;.954,-13.7374,0;1.9453,-10.2708,0;1.5853,-2.5087,0;2.6849,-13.7997,0;.2144,-10.2085,0;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;2.3151,-12.0352,0;.5842,-11.9729,0;.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;2.1493,-14.781,0;3.1486,-14.817,0;2.6309,-15.2987,0;.786,-8.2278,0;-.2133,-8.1918,0;-.2493,-9.1911,0;.7501,-9.2271,0;-.1462,-6.528,0;1.2502,-2.8798,0;
Duplicates	CHEMBL5189286_p0_t1;CHEMBL5189286_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189286_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189286_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189286_p0_t1.sdf