CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197849_p7_t0 (2540753)

Formula C₂₃H₁₉Cl₂N₂O₃

MW 442.32

InChIKey BYAJHNOPZWPHDJ-RMTLUMFZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.87

logP 3.6708

PSA 75.77

MR 119.674

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.44579

PM7_Total_Energy_ev -4864.72982

PM7_Electronic_Energy_ev -39667.43827

PM7_Dipole_Debye 7.32993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.944

PM7_LUMO_Energy_ev -5.906

PM7_COSMO_Area_square_ang 423.4

PM7_COSMO_Volue_cubic_ang 497.52

PM7_Electron_Affinity_ev 5.906

PM7_Ionization_Energy_ev 10.944

PM7_Energy_Gap_ev 5.038

PM7_Global_Hardness_ev 2.519

PM7_Global_Softness_ev 0.39698292973402144

PM7_Chemical_Potential_ev -8.425

PM7_Electronigativity_ev 8.425

PM7_Back_Donation_Energy_ev -0.62975

PM7_Electrophilicity_ev 14.089048233425963

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

SMILES c1ccc(cc1)OCC[NH2+]C2=C(C(=O)C(=C(C2=O)Cl)c3c4ccccc4[nH]c3C)Cl

Canonical_SMILES O=C1C(=C([NH2+]CCOc2ccccc2)C(=O)C(=C1c1c(C)[nH]c2c1cccc2)Cl)Cl

InChI 1/C23H18Cl2N2O3/c1-13-17(15-9-5-6-10-16(15)27-13)18-19(24)23(29)21(20(25)22(18)28)26-11-12-30-14-7-3-2-4-8-14/h2-10,26-27H,11-12H2,1H3/p+1/fC23H19Cl2N2O3/h26H/q+1

InChI_3D 1S/C23H18Cl2N2O3/c1-13-17(15-9-5-6-10-16(15)27-13)18-19(24)23(29)21(20(25)22(18)28)26-11-12-30-14-7-3-2-4-8-14/h2-10,26-27H,11-12H2,1H3/p+1

AuxInfo 1/1/N:21,1,4,5,2,3,8,9,6,7,22,23,14,13,10,12,11,15,17,18,16,19,20,29,30,25,24,26,27,28/E:(3,4)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOClClHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s10;d7s10;d8s9;d11;s11;;d15;d16;s15s18;s16s17;s14;;s22;s12s14;s16s22;d19;d20;s13s23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s23;s23;s24;s25;s25;/rC:3.049,-9.9218,0;;0,1.0058,0;2.7414,-8.9702,0;4.0256,-10.1369,0;.868,-.4978,0;.868,1.5138,0;3.4174,-8.2262,0;4.7015,-9.3928,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.4008,-8.4337,0;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;4.2858,.5024,0;4.4637,-5.7887,0;4.7685,-6.7412,0;2.6938,1.3169,0;4.1589,-4.8363,0;1.5886,-2.5116,0;5.5101,-3.3513,0;5.0733,-7.6936,0;4.8855,-1.4432,0;2.1999,-4.4146,0;2.7128,-10.2918,0;-.4327,-.2506,0;-.4337,1.2545,0;2.2527,-8.8648,0;4.1773,-10.6133,0;.8677,-.9978,0;.868,2.0138,0;3.2636,-7.7504,0;5.1898,-9.5004,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.9875,-5.9411,0;4.9399,-5.6363,0;5.2447,-6.5888,0;4.2923,-6.8935,0;2.8483,1.7924,0;4.6351,-4.6839,0;3.6827,-4.9887,0;

Duplicates CHEMBL5197849_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p7_t0.sdf

Formula	C₂₃H₁₉Cl₂N₂O₃
MW	442.32
InChIKey	BYAJHNOPZWPHDJ-RMTLUMFZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.87
logP	3.6708
PSA	75.77
MR	119.674
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.44579
PM7_Total_Energy_ev	-4864.72982
PM7_Electronic_Energy_ev	-39667.43827
PM7_Dipole_Debye	7.32993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.944
PM7_LUMO_Energy_ev	-5.906
PM7_COSMO_Area_square_ang	423.4
PM7_COSMO_Volue_cubic_ang	497.52
PM7_Electron_Affinity_ev	5.906
PM7_Ionization_Energy_ev	10.944
PM7_Energy_Gap_ev	5.038
PM7_Global_Hardness_ev	2.519
PM7_Global_Softness_ev	0.39698292973402144
PM7_Chemical_Potential_ev	-8.425
PM7_Electronigativity_ev	8.425
PM7_Back_Donation_Energy_ev	-0.62975
PM7_Electrophilicity_ev	14.089048233425963
OPENEYE_Name	[2,5-dichloro-4-(2-methyl-1~{H}-indol-3-yl)-3,6-dioxo-cyclohexa-1,4-dien-1-yl]-(2-phenoxyethyl)ammonium
SMILES	c1ccc(cc1)OCC[NH2+]C2=C(C(=O)C(=C(C2=O)Cl)c3c4ccccc4[nH]c3C)Cl
Canonical_SMILES	O=C1C(=C([NH2+]CCOc2ccccc2)C(=O)C(=C1c1c(C)[nH]c2c1cccc2)Cl)Cl
InChI	1/C23H18Cl2N2O3/c1-13-17(15-9-5-6-10-16(15)27-13)18-19(24)23(29)21(20(25)22(18)28)26-11-12-30-14-7-3-2-4-8-14/h2-10,26-27H,11-12H2,1H3/p+1/fC23H19Cl2N2O3/h26H/q+1
InChI_3D	1S/C23H18Cl2N2O3/c1-13-17(15-9-5-6-10-16(15)27-13)18-19(24)23(29)21(20(25)22(18)28)26-11-12-30-14-7-3-2-4-8-14/h2-10,26-27H,11-12H2,1H3/p+1
AuxInfo	1/1/N:21,1,4,5,2,3,8,9,6,7,22,23,14,13,10,12,11,15,17,18,16,19,20,29,30,25,24,26,27,28/E:(3,4)(7,8)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOClClHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s10;d7s10;d8s9;d11;s11;;d15;d16;s15s18;s16s17;s14;;s22;s12s14;s16s22;d19;d20;s13s23;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s21;s22;s22;s23;s23;s24;s25;s25;/rC:3.049,-9.9218,0;;0,1.0058,0;2.7414,-8.9702,0;4.0256,-10.1369,0;.868,-.4978,0;.868,1.5138,0;3.4174,-8.2262,0;4.7015,-9.3928,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;4.4008,-8.4337,0;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;4.2858,.5024,0;4.4637,-5.7887,0;4.7685,-6.7412,0;2.6938,1.3169,0;4.1589,-4.8363,0;1.5886,-2.5116,0;5.5101,-3.3513,0;5.0733,-7.6936,0;4.8855,-1.4432,0;2.1999,-4.4146,0;2.7128,-10.2918,0;-.4327,-.2506,0;-.4337,1.2545,0;2.2527,-8.8648,0;4.1773,-10.6133,0;.8677,-.9978,0;.868,2.0138,0;3.2636,-7.7504,0;5.1898,-9.5004,0;4.2858,1.0024,0;4.2858,.0024,0;4.7858,.5024,0;3.9875,-5.9411,0;4.9399,-5.6363,0;5.2447,-6.5888,0;4.2923,-6.8935,0;2.8483,1.7924,0;4.6351,-4.6839,0;3.6827,-4.9887,0;
Duplicates	CHEMBL5197849_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197849_p7_t0.sdf