CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188834_m2_p7_t0 (2530835)

Formula C₂₂H₂₁ClN₅O₃

MW 438.89

InChIKey USJDEMJARMCMLY-VQYUGEJPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.42

logP 3.0383

PSA 99.64

MR 132.672

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 156.65208

PM7_Total_Energy_ev -5060.55523

PM7_Electronic_Energy_ev -44378.89121

PM7_Dipole_Debye 21.11701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.513

PM7_LUMO_Energy_ev -3.934

PM7_COSMO_Area_square_ang 397.73

PM7_COSMO_Volue_cubic_ang 483.58

PM7_Electron_Affinity_ev 3.934

PM7_Ionization_Energy_ev 10.513

PM7_Energy_Gap_ev 6.579

PM7_Global_Hardness_ev 3.2895

PM7_Global_Softness_ev 0.3039975680194558

PM7_Chemical_Potential_ev -7.2235

PM7_Electronigativity_ev 7.2235

PM7_Back_Donation_Energy_ev -0.822375

PM7_Electrophilicity_ev 7.931137292901656

OPENEYE_Name (3~{Z})-5-chloro-3-[(3~{E})-3-(2-oxo-2-piperazin-4-ium-1-yl-ethoxy)iminoindolin-2-ylidene]indolin-2-one

SMILES c1ccc2c(c1)C(=NOCC(=O)N3CC[NH2+]CC3)C(=C4c5cc(ccc5NC4=O)Cl)N2

Canonical_SMILES Clc1ccc2c(c1)/C(=C1/Nc3c(/C1=NOCC(=O)N1CC[NH2+]CC1)cccc3)/C(=O)N2

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/h1-6,11,24-25H,7-10,12H2,(H,26,30)/p+1/fC22H21ClN5O3/h24,26H/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/h1-6,11,24-25H,7-10,12H2,(H,26,30)/p+1/b21-19-,27-20+

AuxInfo 1/1/N:1,2,3,4,6,5,18,19,20,21,7,22,12,8,9,10,11,17,13,14,15,16,31,26,24,25,23,27,29,28,30/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s9;s8;w13s14;s13;;;;s18;s19;s17;w14;s10s15;s11s16;s18s19;s17s20s21;d16;d17;s22s23;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;s26;/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;1.736,-.0012,0;4.8778,1.3171,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;2.9515,-3.9088,0;.6322,-5.1882,0;1.9214,-6.349,0;1.3048,-4.4413,0;2.594,-5.6021,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.8355,-.001,0;.9372,-6.1457,0;2.2824,-4.6519,0;4.569,-1.2635,0;3.9297,-4.1168,0;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;.3252,-4.7936,0;.1899,-5.4212,0;1.7359,-6.8133,0;2.3459,-6.6132,0;1.493,-3.978,0;.8811,-4.1759,0;2.9022,-5.9959,0;3.035,-5.3666,0;3.1181,-2.8033,0;2.167,-3.1122,0;2.8483,1.7924,0;6.24,-.2948,0;.4419,-6.2144,0;.9207,-6.6455,0;

Duplicates CHEMBL5188834_m2_p7_t0;CHEMBL5221833_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188834_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188834_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188834_m2_p7_t0.sdf

Formula	C₂₂H₂₁ClN₅O₃
MW	438.89
InChIKey	USJDEMJARMCMLY-VQYUGEJPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.42
logP	3.0383
PSA	99.64
MR	132.672
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	156.65208
PM7_Total_Energy_ev	-5060.55523
PM7_Electronic_Energy_ev	-44378.89121
PM7_Dipole_Debye	21.11701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.513
PM7_LUMO_Energy_ev	-3.934
PM7_COSMO_Area_square_ang	397.73
PM7_COSMO_Volue_cubic_ang	483.58
PM7_Electron_Affinity_ev	3.934
PM7_Ionization_Energy_ev	10.513
PM7_Energy_Gap_ev	6.579
PM7_Global_Hardness_ev	3.2895
PM7_Global_Softness_ev	0.3039975680194558
PM7_Chemical_Potential_ev	-7.2235
PM7_Electronigativity_ev	7.2235
PM7_Back_Donation_Energy_ev	-0.822375
PM7_Electrophilicity_ev	7.931137292901656
OPENEYE_Name	(3~{Z})-5-chloro-3-[(3~{E})-3-(2-oxo-2-piperazin-4-ium-1-yl-ethoxy)iminoindolin-2-ylidene]indolin-2-one
SMILES	c1ccc2c(c1)C(=NOCC(=O)N3CC[NH2+]CC3)C(=C4c5cc(ccc5NC4=O)Cl)N2
Canonical_SMILES	Clc1ccc2c(c1)/C(=C1/Nc3c(/C1=NOCC(=O)N1CC[NH2+]CC1)cccc3)/C(=O)N2
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/h1-6,11,24-25H,7-10,12H2,(H,26,30)/p+1/fC22H21ClN5O3/h24,26H/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/h1-6,11,24-25H,7-10,12H2,(H,26,30)/p+1/b21-19-,27-20+
AuxInfo	1/1/N:1,2,3,4,6,5,18,19,20,21,7,22,12,8,9,10,11,17,13,14,15,16,31,26,24,25,23,27,29,28,30/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;s7;d4s8;s5d9;s6d7;s9;s8;w13s14;s13;;;;s18;s19;s17;w14;s10s15;s11s16;s18s19;s17s20s21;d16;d17;s22s23;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s26;s26;/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;1.736,-.0012,0;4.8778,1.3171,0;1.736,1.0058,0;5.8355,1.0061,0;5.4152,2.9679,0;4.2858,.5024,0;2.6938,-.3125,0;3.2858,.5023,0;4.8779,-.3124,0;2.9515,-3.9088,0;.6322,-5.1882,0;1.9214,-6.349,0;1.3048,-4.4413,0;2.594,-5.6021,0;2.6426,-2.9578,0;3.0028,-1.2636,0;2.6938,1.3169,0;5.8355,-.001,0;.9372,-6.1457,0;2.2824,-4.6519,0;4.569,-1.2635,0;3.9297,-4.1168,0;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;.3252,-4.7936,0;.1899,-5.4212,0;1.7359,-6.8133,0;2.3459,-6.6132,0;1.493,-3.978,0;.8811,-4.1759,0;2.9022,-5.9959,0;3.035,-5.3666,0;3.1181,-2.8033,0;2.167,-3.1122,0;2.8483,1.7924,0;6.24,-.2948,0;.4419,-6.2144,0;.9207,-6.6455,0;
Duplicates	CHEMBL5188834_m2_p7_t0;CHEMBL5221833_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188834_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188834_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188834_m2_p7_t0.sdf