CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189692_p7_t0 (2531794)

Formula C₂₆H₂₆Cl₂N₃O₆

MW 547.41

InChIKey BZVWKCHXRIIUDP-QASPFXHXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 63

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.21

logP 3.0084

PSA 110.21

MR 147.431

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.53651

PM7_Total_Energy_ev -6399.73178

PM7_Electronic_Energy_ev -55160.56349

PM7_Dipole_Debye 10.12173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.392

PM7_LUMO_Energy_ev -4.473

PM7_COSMO_Area_square_ang 523.26

PM7_COSMO_Volue_cubic_ang 611.53

PM7_Electron_Affinity_ev 4.473

PM7_Ionization_Energy_ev 10.392

PM7_Energy_Gap_ev 5.919

PM7_Global_Hardness_ev 2.9595

PM7_Global_Softness_ev 0.33789491468153404

PM7_Chemical_Potential_ev -7.4325

PM7_Electronigativity_ev 7.4325

PM7_Back_Donation_Energy_ev -0.739875

PM7_Electrophilicity_ev 9.333004941713128

OPENEYE_Name ~{O}4-[2-[4-[2,5-dichloro-4-(2-methyl-1~{H}-indol-3-yl)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]piperazin-1-ium-1-yl]ethyl] ~{O}1-methyl (~{E})-but-2-enedioate

SMILES c1ccc2c(c1)c(c([nH]2)C)C3=C(C(=O)C(=C(C3=O)Cl)N4CC[NH+](CC4)CCOC(=O)C=CC(=O)OC)Cl

Canonical_SMILES COC(=O)/C=C/C(=O)OCC[N@@H+]1CCN(CC1)C1=C(Cl)C(=O)C(=C(C1=O)Cl)c1c(C)[nH]c2c1cccc2

InChI 1/C26H25Cl2N3O6/c1-15-20(16-5-3-4-6-17(16)29-15)21-22(27)26(35)24(23(28)25(21)34)31-11-9-30(10-12-31)13-14-37-19(33)8-7-18(32)36-2/h3-8,29H,9-14H2,1-2H3/p+1/fC26H26Cl2N3O6/h30H/q+1

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

AuxInfo 1/1/N:23,24,1,2,3,4,15,16,21,22,19,20,25,26,8,5,7,17,18,6,9,11,12,10,13,14,36,37,27,29,28,32,33,30,31,34,35/E:(9,10)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;d9;d10;s9s12;s10s11;;w15;s15;s16;;;s19;s20;s8;;;s25;s7s8;s10s19s20;s21s22s25;d13;d14;d17;d18;s17s24;s18s26;s11;s12;s1;s2;s3;s4;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;3.8541,-3.8839,0;4.2174,-2.1873,0;2.8712,-3.6734,0;2.5664,-2.721,0;4.5322,-3.1419,0;8.7186,-11.2767,0;8.756,-10.2774,0;9.5653,-11.8088,0;7.9093,-9.7454,0;5.1367,-5.0459,0;3.4845,-5.5746,0;5.4431,-6.0031,0;3.7908,-6.5319,0;4.2858,.5024,0;10.3746,-13.3402,0;6.2533,-7.682,0;7.1,-8.214,0;2.6938,1.3169,0;4.1589,-4.8363,0;4.7716,-6.7509,0;1.5886,-2.5116,0;5.5101,-3.3513,0;10.4494,-11.3416,0;7.0252,-10.2126,0;9.5279,-12.8081,0;7.9467,-8.7461,0;4.8855,-1.4432,0;2.1999,-4.4146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.2765,-11.5104,0;9.1981,-10.0438,0;5.1555,-4.5462,0;5.6321,-4.978,0;3.0417,-5.807,0;3.1791,-5.1787,0;5.8851,-5.7695,0;5.7506,-6.3973,0;3.7692,-7.0314,0;3.2952,-6.5983,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;10.6406,-12.9168,0;10.1086,-13.7635,0;10.798,-13.6062,0;5.9873,-8.1053,0;6.5194,-7.2586,0;7.3661,-7.7907,0;6.834,-8.6374,0;2.8483,1.7924,0;4.5813,-7.2133,0;

Duplicates CHEMBL5189692_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189692_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189692_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189692_p7_t0.sdf

Formula	C₂₆H₂₆Cl₂N₃O₆
MW	547.41
InChIKey	BZVWKCHXRIIUDP-QASPFXHXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	63
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.21
logP	3.0084
PSA	110.21
MR	147.431
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.53651
PM7_Total_Energy_ev	-6399.73178
PM7_Electronic_Energy_ev	-55160.56349
PM7_Dipole_Debye	10.12173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.392
PM7_LUMO_Energy_ev	-4.473
PM7_COSMO_Area_square_ang	523.26
PM7_COSMO_Volue_cubic_ang	611.53
PM7_Electron_Affinity_ev	4.473
PM7_Ionization_Energy_ev	10.392
PM7_Energy_Gap_ev	5.919
PM7_Global_Hardness_ev	2.9595
PM7_Global_Softness_ev	0.33789491468153404
PM7_Chemical_Potential_ev	-7.4325
PM7_Electronigativity_ev	7.4325
PM7_Back_Donation_Energy_ev	-0.739875
PM7_Electrophilicity_ev	9.333004941713128
OPENEYE_Name	~{O}4-[2-[4-[2,5-dichloro-4-(2-methyl-1~{H}-indol-3-yl)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]piperazin-1-ium-1-yl]ethyl] ~{O}1-methyl (~{E})-but-2-enedioate
SMILES	c1ccc2c(c1)c(c([nH]2)C)C3=C(C(=O)C(=C(C3=O)Cl)N4CC[NH+](CC4)CCOC(=O)C=CC(=O)OC)Cl
Canonical_SMILES	COC(=O)/C=C/C(=O)OCC[N@@H+]1CCN(CC1)C1=C(Cl)C(=O)C(=C(C1=O)Cl)c1c(C)[nH]c2c1cccc2
InChI	1/C26H25Cl2N3O6/c1-15-20(16-5-3-4-6-17(16)29-15)21-22(27)26(35)24(23(28)25(21)34)31-11-9-30(10-12-31)13-14-37-19(33)8-7-18(32)36-2/h3-8,29H,9-14H2,1-2H3/p+1/fC26H26Cl2N3O6/h30H/q+1
InChI_3D	1S/C26H25Cl2N3O6/c1-15-20(16-5-3-4-6-17(16)29-15)21-22(27)26(35)24(23(28)25(21)34)31-11-9-30(10-12-31)13-14-37-19(33)8-7-18(32)36-2/h3-8,29H,9-14H2,1-2H3/p+1/b8-7+
AuxInfo	1/1/N:23,24,1,2,3,4,15,16,21,22,19,20,25,26,8,5,7,17,18,6,9,11,12,10,13,14,36,37,27,29,28,32,33,30,31,34,35/E:(9,10)(11,12)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;d9;d10;s9s12;s10s11;;w15;s15;s16;;;s19;s20;s8;;;s25;s7s8;s10s19s20;s21s22s25;d13;d14;d17;d18;s17s24;s18s26;s11;s12;s1;s2;s3;s4;s15;s16;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;3.2858,.5023,0;3.2345,-1.9769,0;3.8541,-3.8839,0;4.2174,-2.1873,0;2.8712,-3.6734,0;2.5664,-2.721,0;4.5322,-3.1419,0;8.7186,-11.2767,0;8.756,-10.2774,0;9.5653,-11.8088,0;7.9093,-9.7454,0;5.1367,-5.0459,0;3.4845,-5.5746,0;5.4431,-6.0031,0;3.7908,-6.5319,0;4.2858,.5024,0;10.3746,-13.3402,0;6.2533,-7.682,0;7.1,-8.214,0;2.6938,1.3169,0;4.1589,-4.8363,0;4.7716,-6.7509,0;1.5886,-2.5116,0;5.5101,-3.3513,0;10.4494,-11.3416,0;7.0252,-10.2126,0;9.5279,-12.8081,0;7.9467,-8.7461,0;4.8855,-1.4432,0;2.1999,-4.4146,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;8.2765,-11.5104,0;9.1981,-10.0438,0;5.1555,-4.5462,0;5.6321,-4.978,0;3.0417,-5.807,0;3.1791,-5.1787,0;5.8851,-5.7695,0;5.7506,-6.3973,0;3.7692,-7.0314,0;3.2952,-6.5983,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;10.6406,-12.9168,0;10.1086,-13.7635,0;10.798,-13.6062,0;5.9873,-8.1053,0;6.5194,-7.2586,0;7.3661,-7.7907,0;6.834,-8.6374,0;2.8483,1.7924,0;4.5813,-7.2133,0;
Duplicates	CHEMBL5189692_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189692_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189692_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189692_p7_t0.sdf