CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188834_m2_p0_t1 (2530834)

Formula C₂₂H₂₁ClN₅O₃

MW 438.89

InChIKey PBIAAJNRPZPTCS-FNVDCPDJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.92

logP 2.7303

PSA 106.89

MR 131.394

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 196.81676

PM7_Total_Energy_ev -5058.98931

PM7_Electronic_Energy_ev -42198.03363

PM7_Dipole_Debye 38.40801

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.166

PM7_LUMO_Energy_ev -4.313

PM7_COSMO_Area_square_ang 434.71

PM7_COSMO_Volue_cubic_ang 494.85

PM7_Electron_Affinity_ev 4.313

PM7_Ionization_Energy_ev 10.166

PM7_Energy_Gap_ev 5.853

PM7_Global_Hardness_ev 2.9265

PM7_Global_Softness_ev 0.3417051084913719

PM7_Chemical_Potential_ev -7.2395

PM7_Electronigativity_ev 7.2395

PM7_Back_Donation_Energy_ev -0.731625

PM7_Electrophilicity_ev 8.954443917649069

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

SMILES c1ccc2c(c1)C(=NOCC(=O)N3CC[NH2+]CC3)C(=N2)c4c5cc(ccc5[nH]c4O)Cl

Canonical_SMILES Clc1ccc2c(c1)c(c([nH]2)O)C1=Nc2c(/C/1=NOCC(=O)N1CC[NH2+]CC1)cccc2

InChI 1/C22H20ClN5O3/c23-13-5-6-17-15(11-13)19(22(30)26-17)21-20(14-3-1-2-4-16(14)25-21)27-31-12-18(29)28-9-7-24-8-10-28/h1-6,11,24,26,30H,7-10,12H2/p+1/fC22H21ClN5O3/h24H/q+1

InChI_3D 1S/C22H20ClN5O3/c23-13-5-6-17-15(11-13)19(22(30)26-17)21-20(14-3-1-2-4-16(14)25-21)27-31-12-18(29)28-9-7-24-8-10-28/h1-6,11,24,26,30H,7-10,12H2/p+1/b27-20+

AuxInfo 1/1/N:1,2,3,4,6,5,20,21,18,19,7,22,13,9,8,11,12,17,10,16,15,14,31,27,23,25,24,26,28,29,30/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s8;d4s9;s5d8;s6d7;d10;s10;s9s15;;;;s18;s19;s17;s11d15;w16;s12s14;s17s18s19;s20s21;d17;s14;s22s24;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;s27;s29;/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;2.9515,-3.9088,0;1.3048,-4.4413,0;2.594,-5.6021,0;.6322,-5.1882,0;1.9214,-6.349,0;2.6426,-2.9578,0;2.6938,1.3169,0;3.0028,-1.2636,0;5.8355,-.001,0;2.2824,-4.6519,0;.9372,-6.1457,0;3.9297,-4.1168,0;4.569,-1.2635,0;2.3336,-2.0067,0;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;1.493,-3.978,0;.8811,-4.1759,0;2.9022,-5.9959,0;3.035,-5.3666,0;.3252,-4.7936,0;.1899,-5.4212,0;1.7359,-6.8133,0;2.3459,-6.6132,0;3.1181,-2.8033,0;2.167,-3.1122,0;6.24,-.2948,0;.4419,-6.2144,0;.9207,-6.6455,0;4.08,-1.3675,0;

Duplicates CHEMBL5188834_m2_p0_t1;CHEMBL5188834_m2_p7_t1;CHEMBL5221833_p0_t1;CHEMBL5221833_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188834_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188834_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188834_m2_p0_t1.sdf

Formula	C₂₂H₂₁ClN₅O₃
MW	438.89
InChIKey	PBIAAJNRPZPTCS-FNVDCPDJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.92
logP	2.7303
PSA	106.89
MR	131.394
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	196.81676
PM7_Total_Energy_ev	-5058.98931
PM7_Electronic_Energy_ev	-42198.03363
PM7_Dipole_Debye	38.40801
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.166
PM7_LUMO_Energy_ev	-4.313
PM7_COSMO_Area_square_ang	434.71
PM7_COSMO_Volue_cubic_ang	494.85
PM7_Electron_Affinity_ev	4.313
PM7_Ionization_Energy_ev	10.166
PM7_Energy_Gap_ev	5.853
PM7_Global_Hardness_ev	2.9265
PM7_Global_Softness_ev	0.3417051084913719
PM7_Chemical_Potential_ev	-7.2395
PM7_Electronigativity_ev	7.2395
PM7_Back_Donation_Energy_ev	-0.731625
PM7_Electrophilicity_ev	8.954443917649069
OPENEYE_Name	2-[(~{E})-[2-(5-chloro-2-hydroxy-1~{H}-indol-3-yl)indol-3-ylidene]amino]oxy-1-piperazin-4-ium-1-yl-ethanone
SMILES	c1ccc2c(c1)C(=NOCC(=O)N3CC[NH2+]CC3)C(=N2)c4c5cc(ccc5[nH]c4O)Cl
Canonical_SMILES	Clc1ccc2c(c1)c(c([nH]2)O)C1=Nc2c(/C/1=NOCC(=O)N1CC[NH2+]CC1)cccc2
InChI	1/C22H20ClN5O3/c23-13-5-6-17-15(11-13)19(22(30)26-17)21-20(14-3-1-2-4-16(14)25-21)27-31-12-18(29)28-9-7-24-8-10-28/h1-6,11,24,26,30H,7-10,12H2/p+1/fC22H21ClN5O3/h24H/q+1
InChI_3D	1S/C22H20ClN5O3/c23-13-5-6-17-15(11-13)19(22(30)26-17)21-20(14-3-1-2-4-16(14)25-21)27-31-12-18(29)28-9-7-24-8-10-28/h1-6,11,24,26,30H,7-10,12H2/p+1/b27-20+
AuxInfo	1/1/N:1,2,3,4,6,5,20,21,18,19,7,22,13,9,8,11,12,17,10,16,15,14,31,27,23,25,24,26,28,29,30/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;s8;d4s9;s5d8;s6d7;d10;s10;s9s15;;;;s18;s19;s17;s11d15;w16;s12s14;s17s18s19;s20s21;d17;s14;s22s24;s13;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;s27;s27;s29;/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;2.9515,-3.9088,0;1.3048,-4.4413,0;2.594,-5.6021,0;.6322,-5.1882,0;1.9214,-6.349,0;2.6426,-2.9578,0;2.6938,1.3169,0;3.0028,-1.2636,0;5.8355,-.001,0;2.2824,-4.6519,0;.9372,-6.1457,0;3.9297,-4.1168,0;4.569,-1.2635,0;2.3336,-2.0067,0;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;1.493,-3.978,0;.8811,-4.1759,0;2.9022,-5.9959,0;3.035,-5.3666,0;.3252,-4.7936,0;.1899,-5.4212,0;1.7359,-6.8133,0;2.3459,-6.6132,0;3.1181,-2.8033,0;2.167,-3.1122,0;6.24,-.2948,0;.4419,-6.2144,0;.9207,-6.6455,0;4.08,-1.3675,0;
Duplicates	CHEMBL5188834_m2_p0_t1;CHEMBL5188834_m2_p7_t1;CHEMBL5221833_p0_t1;CHEMBL5221833_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188834_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188834_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188834_m2_p0_t1.sdf