CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185613_p7_t0 (2527411)

Formula C₂₀H₁₈Cl₂N₃O₃

MW 419.29

InChIKey ZFZBPFDEZAKNLT-YBSYBINUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.55

logP 3.5283

PSA 74.68

MR 117.082

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 124.36915

PM7_Total_Energy_ev -4669.17917

PM7_Electronic_Energy_ev -38260.56275

PM7_Dipole_Debye 8.19574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.065

PM7_LUMO_Energy_ev -5.98

PM7_COSMO_Area_square_ang 383.79

PM7_COSMO_Volue_cubic_ang 462.45

PM7_Electron_Affinity_ev 5.98

PM7_Ionization_Energy_ev 11.065

PM7_Energy_Gap_ev 5.085

PM7_Global_Hardness_ev 2.5425

PM7_Global_Softness_ev 0.39331366764995085

PM7_Chemical_Potential_ev -8.5225

PM7_Electronigativity_ev 8.5225

PM7_Back_Donation_Energy_ev -0.635625

PM7_Electrophilicity_ev 14.283777040314652

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

SMILES c1ccc2c(c1)c(c([nH]2)C)C3=C(C(=O)C(=C(C3=O)[NH+]4CCN(CC4)C=O)Cl)Cl

Canonical_SMILES O=CN1CC[NH+](CC1)C1=C(Cl)C(=O)C(=C(C1=O)c1c(C)[nH]c2c1cccc2)Cl

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/h2-5,10,23H,6-9H2,1H3/p+1/fC20H18Cl2N3O3/h25H/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/h2-5,10,23H,6-9H2,1H3/p+1

AuxInfo 1/1/N:20,1,2,3,4,18,19,16,17,15,8,5,7,6,9,11,12,10,13,14,27,28,21,23,22,26,24,25/E:(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNN+NOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;d9;d10;s9s10;s11s12;;;;s16;s17;s8;s7s8;s10s16s17;s15s18s19;d13;d14;d15;s11;s12;s1;s2;s3;s4;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s22;/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;2.8712,-3.6734,0;4.2174,-2.1873,0;3.8541,-3.8839,0;2.5664,-2.721,0;4.5322,-3.1419,0;-1.2865,-5.3749,0;1.077,-4.1791,0;1.31,-5.8982,0;.081,-4.3141,0;.3141,-6.0332,0;4.2858,.5024,0;2.6938,1.3169,0;1.6964,-4.9705,0;-.2956,-5.2405,0;1.5886,-2.5116,0;5.5101,-3.3513,0;-1.8983,-4.5839,0;4.8855,-1.4432,0;4.1589,-4.8363,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-1.4761,-5.8375,0;.9239,-3.7031,0;1.5187,-3.9448,0;1.7982,-6.0064,0;1.2892,-6.3977,0;-.4078,-4.2087,0;.1004,-3.8145,0;.4658,-6.5096,0;-.129,-6.265,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;2.8483,1.7924,0;2.1186,-5.2383,0;

Duplicates CHEMBL5185613_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p7_t0.sdf

Formula	C₂₀H₁₈Cl₂N₃O₃
MW	419.29
InChIKey	ZFZBPFDEZAKNLT-YBSYBINUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.55
logP	3.5283
PSA	74.68
MR	117.082
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	124.36915
PM7_Total_Energy_ev	-4669.17917
PM7_Electronic_Energy_ev	-38260.56275
PM7_Dipole_Debye	8.19574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.065
PM7_LUMO_Energy_ev	-5.98
PM7_COSMO_Area_square_ang	383.79
PM7_COSMO_Volue_cubic_ang	462.45
PM7_Electron_Affinity_ev	5.98
PM7_Ionization_Energy_ev	11.065
PM7_Energy_Gap_ev	5.085
PM7_Global_Hardness_ev	2.5425
PM7_Global_Softness_ev	0.39331366764995085
PM7_Chemical_Potential_ev	-8.5225
PM7_Electronigativity_ev	8.5225
PM7_Back_Donation_Energy_ev	-0.635625
PM7_Electrophilicity_ev	14.283777040314652
OPENEYE_Name	4-[2,4-dichloro-5-(2-methyl-1~{H}-indol-3-yl)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]piperazin-4-ium-1-carbaldehyde
SMILES	c1ccc2c(c1)c(c([nH]2)C)C3=C(C(=O)C(=C(C3=O)[NH+]4CCN(CC4)C=O)Cl)Cl
Canonical_SMILES	O=CN1CC[NH+](CC1)C1=C(Cl)C(=O)C(=C(C1=O)c1c(C)[nH]c2c1cccc2)Cl
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/h2-5,10,23H,6-9H2,1H3/p+1/fC20H18Cl2N3O3/h25H/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/h2-5,10,23H,6-9H2,1H3/p+1
AuxInfo	1/1/N:20,1,2,3,4,18,19,16,17,15,8,5,7,6,9,11,12,10,13,14,27,28,21,23,22,26,24,25/E:(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCCNN+NOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;s5;d4s5;d6;s6;;d9;d10;s9s10;s11s12;;;;s16;s17;s8;s7s8;s10s16s17;s15s18s19;d13;d14;d15;s11;s12;s1;s2;s3;s4;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s22;/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;2.8712,-3.6734,0;4.2174,-2.1873,0;3.8541,-3.8839,0;2.5664,-2.721,0;4.5322,-3.1419,0;-1.2865,-5.3749,0;1.077,-4.1791,0;1.31,-5.8982,0;.081,-4.3141,0;.3141,-6.0332,0;4.2858,.5024,0;2.6938,1.3169,0;1.6964,-4.9705,0;-.2956,-5.2405,0;1.5886,-2.5116,0;5.5101,-3.3513,0;-1.8983,-4.5839,0;4.8855,-1.4432,0;4.1589,-4.8363,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;-1.4761,-5.8375,0;.9239,-3.7031,0;1.5187,-3.9448,0;1.7982,-6.0064,0;1.2892,-6.3977,0;-.4078,-4.2087,0;.1004,-3.8145,0;.4658,-6.5096,0;-.129,-6.265,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;2.8483,1.7924,0;2.1186,-5.2383,0;
Duplicates	CHEMBL5185613_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185613_p7_t0.sdf