CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189692_p0_t0 (2531792)

Formula C₂₆H₂₅Cl₂N₃O₆

MW 546.41

InChIKey BZVWKCHXRIIUDP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.21

logP 2.7942

PSA 109.01

MR 146.469

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.4602

PM7_Total_Energy_ev -6392.74466

PM7_Electronic_Energy_ev -54575.17477

PM7_Dipole_Debye 3.55837

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.62

PM7_LUMO_Energy_ev -1.894

PM7_COSMO_Area_square_ang 521.87

PM7_COSMO_Volue_cubic_ang 607.41

PM7_Electron_Affinity_ev 1.894

PM7_Ionization_Energy_ev 8.62

PM7_Energy_Gap_ev 6.726

PM7_Global_Hardness_ev 3.363

PM7_Global_Softness_ev 0.29735355337496283

PM7_Chemical_Potential_ev -5.257

PM7_Electronigativity_ev 5.257

PM7_Back_Donation_Energy_ev -0.84075

PM7_Electrophilicity_ev 4.108838685697294

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-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)N4CCN(CC4)CCOC(=O)C=CC(=O)OC)Cl

Canonical_SMILES COC(=O)/C=C/C(=O)OCCN1CCN(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

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/b8-7+

AuxInfo 1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.0028,-1.2636,0;3.6224,-3.1706,0;3.9857,-1.474,0;2.6395,-2.9601,0;2.3347,-2.0077,0;4.3005,-2.4286,0;4.4141,-11.3276,0;5.0866,-10.5874,0;4.7189,-12.28,0;4.7818,-9.635,0;4.905,-4.3326,0;3.2527,-4.8613,0;5.2113,-5.2898,0;3.5591,-5.8186,0;4.2858,.5024,0;4.3513,-13.9726,0;4.8446,-6.99,0;5.1494,-7.9424,0;2.6938,1.3169,0;3.9272,-4.123,0;4.5399,-6.0376,0;1.3568,-1.7983,0;5.2783,-2.638,0;5.6961,-12.4923,0;3.8046,-9.4227,0;4.0465,-13.0202,0;5.4542,-8.8948,0;4.6537,-.7299,0;1.9682,-3.7013,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.9255,-11.2214,0;5.5752,-10.6935,0;4.9237,-3.8329,0;5.4004,-4.2647,0;2.81,-5.0937,0;2.9474,-4.4654,0;5.6534,-5.0562,0;5.5189,-5.684,0;3.5375,-6.3181,0;3.0635,-5.885,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;4.8275,-13.8202,0;3.875,-14.125,0;4.5036,-14.4488,0;4.3684,-7.1424,0;5.3209,-6.8376,0;5.6256,-7.79,0;4.6732,-8.0948,0;2.8483,1.7924,0;

Duplicates CHEMBL5189692_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189692_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189692_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189692_p0_t0.sdf

Formula	C₂₆H₂₅Cl₂N₃O₆
MW	546.41
InChIKey	BZVWKCHXRIIUDP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.21
logP	2.7942
PSA	109.01
MR	146.469
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.4602
PM7_Total_Energy_ev	-6392.74466
PM7_Electronic_Energy_ev	-54575.17477
PM7_Dipole_Debye	3.55837
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.62
PM7_LUMO_Energy_ev	-1.894
PM7_COSMO_Area_square_ang	521.87
PM7_COSMO_Volue_cubic_ang	607.41
PM7_Electron_Affinity_ev	1.894
PM7_Ionization_Energy_ev	8.62
PM7_Energy_Gap_ev	6.726
PM7_Global_Hardness_ev	3.363
PM7_Global_Softness_ev	0.29735355337496283
PM7_Chemical_Potential_ev	-5.257
PM7_Electronigativity_ev	5.257
PM7_Back_Donation_Energy_ev	-0.84075
PM7_Electrophilicity_ev	4.108838685697294
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-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)N4CCN(CC4)CCOC(=O)C=CC(=O)OC)Cl
Canonical_SMILES	COC(=O)/C=C/C(=O)OCCN1CCN(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
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/b8-7+
AuxInfo	1/0/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)/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.0028,-1.2636,0;3.6224,-3.1706,0;3.9857,-1.474,0;2.6395,-2.9601,0;2.3347,-2.0077,0;4.3005,-2.4286,0;4.4141,-11.3276,0;5.0866,-10.5874,0;4.7189,-12.28,0;4.7818,-9.635,0;4.905,-4.3326,0;3.2527,-4.8613,0;5.2113,-5.2898,0;3.5591,-5.8186,0;4.2858,.5024,0;4.3513,-13.9726,0;4.8446,-6.99,0;5.1494,-7.9424,0;2.6938,1.3169,0;3.9272,-4.123,0;4.5399,-6.0376,0;1.3568,-1.7983,0;5.2783,-2.638,0;5.6961,-12.4923,0;3.8046,-9.4227,0;4.0465,-13.0202,0;5.4542,-8.8948,0;4.6537,-.7299,0;1.9682,-3.7013,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.9255,-11.2214,0;5.5752,-10.6935,0;4.9237,-3.8329,0;5.4004,-4.2647,0;2.81,-5.0937,0;2.9474,-4.4654,0;5.6534,-5.0562,0;5.5189,-5.684,0;3.5375,-6.3181,0;3.0635,-5.885,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;4.8275,-13.8202,0;3.875,-14.125,0;4.5036,-14.4488,0;4.3684,-7.1424,0;5.3209,-6.8376,0;5.6256,-7.79,0;4.6732,-8.0948,0;2.8483,1.7924,0;
Duplicates	CHEMBL5189692_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189692_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189692_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189692_p0_t0.sdf