CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199328_m2_p0_t0 (2542284)

Formula C₂₃H₂₃N₅O₃

MW 417.47

InChIKey PQSHKDVAVKCNJQ-LNNLXFCONA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.122

PSA 86.27

MR 131.6

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 20.99642

PM7_Total_Energy_ev -4949.82546

PM7_Electronic_Energy_ev -42054.32703

PM7_Dipole_Debye 4.45308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.306

PM7_LUMO_Energy_ev -1.284

PM7_COSMO_Area_square_ang 423.65

PM7_COSMO_Volue_cubic_ang 483.32

PM7_Electron_Affinity_ev 1.284

PM7_Ionization_Energy_ev 8.306

PM7_Energy_Gap_ev 7.022

PM7_Global_Hardness_ev 3.511

PM7_Global_Softness_ev 0.28481913984619767

PM7_Chemical_Potential_ev -4.795

PM7_Electronigativity_ev 4.795

PM7_Back_Donation_Energy_ev -0.87775

PM7_Electrophilicity_ev 3.2742843919111366

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

SMILES c1ccc2c(c1)C(=C3C(=NOCC(=O)N4CCN(CC4)C)c5ccccc5N3)C(=O)N2

Canonical_SMILES CN1CCN(CC1)C(=O)CO/N=C/1c2ccccc2NC1=C1/C(=O)Nc2c1cccc2

InChI 1/C23H23N5O3/c1-27-10-12-28(13-11-27)19(29)14-31-26-21-16-7-3-5-9-18(16)24-22(21)20-15-6-2-4-8-17(15)25-23(20)30/h2-9,24H,10-14H2,1H3,(H,25,30)/f/h25H

InChI_3D 1S/C23H23N5O3/c1-27-10-12-28(13-11-27)19(29)14-31-26-21-16-7-3-5-9-18(16)24-22(21)20-15-6-2-4-8-17(15)25-23(20)30/h2-9,24H,10-14H2,1H3,(H,25,30)/b22-20-,26-21+

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,8,20,21,18,19,23,9,10,11,12,17,13,14,15,16,25,26,24,28,27,30,29,31/E:(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;;;s18;s19;;s17;w14;s12s15;s11s16;s17s18s19;s20s21s22;d16;d17;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s25;s26;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;.868,1.5138,0;2.7876,-3.8756,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;7.3014,-.2188,0;9.0224,-.0358,0;8.3165,-1.6205,0;9.9405,-.4448,0;9.2346,-2.0295,0;10.9646,-1.8505,0;6.4923,-.8065,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;8.2149,-.6257,0;10.0512,-1.4436,0;4.2858,.5024,0;7.197,.7757,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;.868,2.0138,0;2.3121,-4.03,0;8.6621,.3109,0;9.3016,.3789,0;8.195,-2.1055,0;7.8178,-1.5846,0;10.0606,.0406,0;10.4394,-.4778,0;9.5929,-2.3782,0;8.9542,-2.4434,0;11.1681,-1.3937,0;10.7612,-2.3072,0;11.4214,-2.0539,0;6.1985,-.4019,0;6.7861,-1.211,0;1.9109,-2.0782,0;2.8483,1.7924,0;

Duplicates CHEMBL5199328_m2_p0_t0;CHEMBL5222552_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p0_t0.sdf

Formula	C₂₃H₂₃N₅O₃
MW	417.47
InChIKey	PQSHKDVAVKCNJQ-LNNLXFCONA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.122
PSA	86.27
MR	131.6
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	20.99642
PM7_Total_Energy_ev	-4949.82546
PM7_Electronic_Energy_ev	-42054.32703
PM7_Dipole_Debye	4.45308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.306
PM7_LUMO_Energy_ev	-1.284
PM7_COSMO_Area_square_ang	423.65
PM7_COSMO_Volue_cubic_ang	483.32
PM7_Electron_Affinity_ev	1.284
PM7_Ionization_Energy_ev	8.306
PM7_Energy_Gap_ev	7.022
PM7_Global_Hardness_ev	3.511
PM7_Global_Softness_ev	0.28481913984619767
PM7_Chemical_Potential_ev	-4.795
PM7_Electronigativity_ev	4.795
PM7_Back_Donation_Energy_ev	-0.87775
PM7_Electrophilicity_ev	3.2742843919111366
OPENEYE_Name	(3~{Z})-3-[(3~{E})-3-[2-(4-methylpiperazin-1-yl)-2-oxo-ethoxy]iminoindolin-2-ylidene]indolin-2-one
SMILES	c1ccc2c(c1)C(=C3C(=NOCC(=O)N4CCN(CC4)C)c5ccccc5N3)C(=O)N2
Canonical_SMILES	CN1CCN(CC1)C(=O)CO/N=C/1c2ccccc2NC1=C1/C(=O)Nc2c1cccc2
InChI	1/C23H23N5O3/c1-27-10-12-28(13-11-27)19(29)14-31-26-21-16-7-3-5-9-18(16)24-22(21)20-15-6-2-4-8-17(15)25-23(20)30/h2-9,24H,10-14H2,1H3,(H,25,30)/f/h25H
InChI_3D	1S/C23H23N5O3/c1-27-10-12-28(13-11-27)19(29)14-31-26-21-16-7-3-5-9-18(16)24-22(21)20-15-6-2-4-8-17(15)25-23(20)30/h2-9,24H,10-14H2,1H3,(H,25,30)/b22-20-,26-21+
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,8,20,21,18,19,23,9,10,11,12,17,13,14,15,16,25,26,24,28,27,30,29,31/E:(10,11)(12,13)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;;;s18;s19;;s17;w14;s12s15;s11s16;s17s18s19;s20s21s22;d16;d17;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s25;s26;/rC:;4.4955,-4.2335,0;0,1.0058,0;3.5389,-4.5442,0;.868,-.4978,0;4.7008,-3.2542,0;.868,1.5138,0;2.7876,-3.8756,0;1.736,-.0012,0;3.9604,-2.582,0;1.736,1.0058,0;3.0027,-2.8931,0;2.6938,-.3125,0;3.9606,-1.5749,0;3.0028,-1.2636,0;3.2858,.5023,0;7.3014,-.2188,0;9.0224,-.0358,0;8.3165,-1.6205,0;9.9405,-.4448,0;9.2346,-2.0295,0;10.9646,-1.8505,0;6.4923,-.8065,0;4.7697,-.9873,0;2.4109,-2.0783,0;2.6938,1.3169,0;8.2149,-.6257,0;10.0512,-1.4436,0;4.2858,.5024,0;7.197,.7757,0;5.6832,-1.3941,0;-.4327,-.2506,0;4.8676,-4.5676,0;-.4337,1.2545,0;3.4364,-5.0336,0;.8677,-.9978,0;5.1765,-3.1,0;.868,2.0138,0;2.3121,-4.03,0;8.6621,.3109,0;9.3016,.3789,0;8.195,-2.1055,0;7.8178,-1.5846,0;10.0606,.0406,0;10.4394,-.4778,0;9.5929,-2.3782,0;8.9542,-2.4434,0;11.1681,-1.3937,0;10.7612,-2.3072,0;11.4214,-2.0539,0;6.1985,-.4019,0;6.7861,-1.211,0;1.9109,-2.0782,0;2.8483,1.7924,0;
Duplicates	CHEMBL5199328_m2_p0_t0;CHEMBL5222552_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p0_t0.sdf