CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195070_m2_p0_t1 (2537738)

Formula C₂₃H₂₃ClN₅O₃

MW 452.92

InChIKey BATNDLUZFZPECU-VBRCIKQQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 2.6816

PSA 94.72

MR 136.295

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 192.96911

PM7_Total_Energy_ev -5208.88884

PM7_Electronic_Energy_ev -44351.90593

PM7_Dipole_Debye 39.78836

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.121

PM7_LUMO_Energy_ev -4.354

PM7_COSMO_Area_square_ang 452.9

PM7_COSMO_Volue_cubic_ang 516.35

PM7_Electron_Affinity_ev 4.354

PM7_Ionization_Energy_ev 10.121

PM7_Energy_Gap_ev 5.767

PM7_Global_Hardness_ev 2.8835

PM7_Global_Softness_ev 0.3468007629616785

PM7_Chemical_Potential_ev -7.2375

PM7_Electronigativity_ev 7.2375

PM7_Back_Donation_Energy_ev -0.720875

PM7_Electrophilicity_ev 9.082955826252817

OPENEYE_Name 2-[(~{E})-[2-(5-chloro-2-hydroxy-1~{H}-indol-3-yl)indol-3-ylidene]amino]oxy-1-(4-methylpiperazin-4-ium-1-yl)ethanone

SMILES c1ccc2c(c1)C(=NOCC(=O)N3CC[NH+](CC3)C)C(=N2)c4c5cc(ccc5[nH]c4O)Cl

Canonical_SMILES C[N@@H+]1CCN(CC1)C(=O)CO/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cc(Cl)cc2

InChI 1/C23H22ClN5O3/c1-28-8-10-29(11-9-28)19(30)13-32-27-21-15-4-2-3-5-17(15)25-22(21)20-16-12-14(24)6-7-18(16)26-23(20)31/h2-7,12,26,31H,8-11,13H2,1H3/p+1/fC23H23ClN5O3/h28H/q+1

InChI_3D 1S/C23H22ClN5O3/c1-28-8-10-29(11-9-28)19(30)13-32-27-21-15-4-2-3-5-17(15)25-22(21)20-16-12-14(24)6-7-18(16)26-23(20)31/h2-7,12,26,31H,8-11,13H2,1H3/p+1/b27-21+

AuxInfo 1/1/N:22,1,2,3,4,6,5,20,21,18,19,7,23,13,9,8,11,12,17,10,16,15,14,32,24,26,25,28,27,29,30,31/E:(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s8;d4s9;s5d8;s6d7;d10;s10;s9s15;;;;s18;s19;;s17;s11d15;w16;s12s14;s17s18s19;s20s21s22;d17;s14;s23s25;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s26;s28;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5868,1.6747,0;6.3718,2.6572,0;4.6736,2.2961,0;4.8778,1.3171,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.8779,-.3124,0;3.2858,.5023,0;2.6938,-.3125,0;3.1833,-4.6221,0;4.8285,-4.0851,0;4.4677,-5.782,0;5.8116,-4.2942,0;5.4509,-5.991,0;7.6713,-4.4237,0;2.8743,-3.6711,0;2.6938,1.3169,0;3.2345,-1.9769,0;5.8355,-.001,0;4.1614,-4.8301,0;6.1277,-5.2481,0;2.5141,-5.3652,0;4.569,-1.2635,0;2.5653,-2.72,0;5.2057,3.9457,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0623,1.5202,0;6.7423,2.9929,0;4.1981,2.4508,0;4.404,-3.8209,0;5.0154,-3.6214,0;4.4498,-6.2817,0;3.9725,-5.8507,0;5.8282,-3.7944,0;6.3065,-4.2227,0;5.8739,-6.2576,0;5.2627,-6.4542,0;7.4357,-3.9826,0;7.9068,-4.8647,0;8.1123,-4.1881,0;3.3498,-3.5166,0;2.3988,-3.8255,0;6.24,-.2948,0;6.4347,-5.6427,0;4.08,-1.3675,0;

Duplicates CHEMBL5195070_m2_p0_t1;CHEMBL5195070_m2_p7_t1;CHEMBL5222320_p0_t1;CHEMBL5222320_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195070_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195070_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195070_m2_p0_t1.sdf

Formula	C₂₃H₂₃ClN₅O₃
MW	452.92
InChIKey	BATNDLUZFZPECU-VBRCIKQQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	2.6816
PSA	94.72
MR	136.295
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	192.96911
PM7_Total_Energy_ev	-5208.88884
PM7_Electronic_Energy_ev	-44351.90593
PM7_Dipole_Debye	39.78836
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.121
PM7_LUMO_Energy_ev	-4.354
PM7_COSMO_Area_square_ang	452.9
PM7_COSMO_Volue_cubic_ang	516.35
PM7_Electron_Affinity_ev	4.354
PM7_Ionization_Energy_ev	10.121
PM7_Energy_Gap_ev	5.767
PM7_Global_Hardness_ev	2.8835
PM7_Global_Softness_ev	0.3468007629616785
PM7_Chemical_Potential_ev	-7.2375
PM7_Electronigativity_ev	7.2375
PM7_Back_Donation_Energy_ev	-0.720875
PM7_Electrophilicity_ev	9.082955826252817
OPENEYE_Name	2-[(~{E})-[2-(5-chloro-2-hydroxy-1~{H}-indol-3-yl)indol-3-ylidene]amino]oxy-1-(4-methylpiperazin-4-ium-1-yl)ethanone
SMILES	c1ccc2c(c1)C(=NOCC(=O)N3CC[NH+](CC3)C)C(=N2)c4c5cc(ccc5[nH]c4O)Cl
Canonical_SMILES	C[N@@H+]1CCN(CC1)C(=O)CO/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cc(Cl)cc2
InChI	1/C23H22ClN5O3/c1-28-8-10-29(11-9-28)19(30)13-32-27-21-15-4-2-3-5-17(15)25-22(21)20-16-12-14(24)6-7-18(16)26-23(20)31/h2-7,12,26,31H,8-11,13H2,1H3/p+1/fC23H23ClN5O3/h28H/q+1
InChI_3D	1S/C23H22ClN5O3/c1-28-8-10-29(11-9-28)19(30)13-32-27-21-15-4-2-3-5-17(15)25-22(21)20-16-12-14(24)6-7-18(16)26-23(20)31/h2-7,12,26,31H,8-11,13H2,1H3/p+1/b27-21+
AuxInfo	1/1/N:22,1,2,3,4,6,5,20,21,18,19,7,23,13,9,8,11,12,17,10,16,15,14,32,24,26,25,28,27,29,30,31/E:(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s8;d4s9;s5d8;s6d7;d10;s10;s9s15;;;;s18;s19;;s17;s11d15;w16;s12s14;s17s18s19;s20s21s22;d17;s14;s23s25;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s26;s28;s30;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;6.5868,1.6747,0;6.3718,2.6572,0;4.6736,2.2961,0;4.8778,1.3171,0;1.736,-.0012,0;4.2858,.5024,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.8779,-.3124,0;3.2858,.5023,0;2.6938,-.3125,0;3.1833,-4.6221,0;4.8285,-4.0851,0;4.4677,-5.782,0;5.8116,-4.2942,0;5.4509,-5.991,0;7.6713,-4.4237,0;2.8743,-3.6711,0;2.6938,1.3169,0;3.2345,-1.9769,0;5.8355,-.001,0;4.1614,-4.8301,0;6.1277,-5.2481,0;2.5141,-5.3652,0;4.569,-1.2635,0;2.5653,-2.72,0;5.2057,3.9457,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;7.0623,1.5202,0;6.7423,2.9929,0;4.1981,2.4508,0;4.404,-3.8209,0;5.0154,-3.6214,0;4.4498,-6.2817,0;3.9725,-5.8507,0;5.8282,-3.7944,0;6.3065,-4.2227,0;5.8739,-6.2576,0;5.2627,-6.4542,0;7.4357,-3.9826,0;7.9068,-4.8647,0;8.1123,-4.1881,0;3.3498,-3.5166,0;2.3988,-3.8255,0;6.24,-.2948,0;6.4347,-5.6427,0;4.08,-1.3675,0;
Duplicates	CHEMBL5195070_m2_p0_t1;CHEMBL5195070_m2_p7_t1;CHEMBL5222320_p0_t1;CHEMBL5222320_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195070_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195070_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195070_m2_p0_t1.sdf