CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199328_m2_p7_t0 (2542286)

Formula C₂₃H₂₄N₅O₃

MW 418.47

InChIKey PQSHKDVAVKCNJQ-XMPGKLTANA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 59

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.3362

PSA 87.47

MR 132.563

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 170.71673

PM7_Total_Energy_ev -4956.65392

PM7_Electronic_Energy_ev -42646.15368

PM7_Dipole_Debye 31.39597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.953

PM7_LUMO_Energy_ev -4.385

PM7_COSMO_Area_square_ang 425.82

PM7_COSMO_Volue_cubic_ang 489.63

PM7_Electron_Affinity_ev 4.385

PM7_Ionization_Energy_ev 9.953

PM7_Energy_Gap_ev 5.568

PM7_Global_Hardness_ev 2.784

PM7_Global_Softness_ev 0.35919540229885055

PM7_Chemical_Potential_ev -7.169

PM7_Electronigativity_ev 7.169

PM7_Back_Donation_Energy_ev -0.696

PM7_Electrophilicity_ev 9.230345007183908

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

SMILES c1ccc2c(c1)C(=C3C(=NOCC(=O)N4CC[NH+](CC4)C)c5ccccc5N3)C(=O)N2

Canonical_SMILES C[N@@H+]1CCN(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)/p+1/fC23H24N5O3/h25,27H/q+1

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)/p+1/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:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:;3.5405,-4.5438,0;0,1.0058,0;4.497,-4.2329,0;.868,-.4978,0;2.7988,-3.8721,0;.868,1.5138,0;4.7119,-3.2504,0;1.736,-.0012,0;3.0028,-2.8931,0;1.736,1.0058,0;3.9606,-2.5819,0;2.6938,-.3125,0;2.4108,-2.0784,0;3.0028,-1.2636,0;3.2858,.5023,0;-1.0892,-2.9446,0;-1.0867,-4.6753,0;-2.5891,-3.808,0;-1.5892,-5.5457,0;-3.0916,-4.6784,0;-2.2868,-7.2744,0;-.0892,-2.9446,0;1.4108,-2.0784,0;3.9604,-1.5749,0;2.6938,1.3169,0;-1.5891,-3.8107,0;-2.5941,-5.5516,0;4.2858,.5024,0;-1.5892,-2.0786,0;.9108,-2.9445,0;-.4327,-.2506,0;3.4358,-5.0327,0;-.4337,1.2545,0;4.8676,-4.5686,0;.8677,-.9978,0;2.3233,-4.0268,0;.868,2.0138,0;5.1875,-3.0959,0;-.7043,-4.3532,0;-.7033,-4.9963,0;-3.0588,-3.6365,0;-2.5014,-3.3157,0;-1.119,-5.7158,0;-1.6741,-6.0385,0;-3.4758,-4.9984,0;-3.474,-4.3563,0;-2.779,-7.3622,0;-1.7946,-7.1866,0;-2.199,-7.7667,0;-.0892,-2.4446,0;-.0891,-3.4446,0;4.365,-1.281,0;2.8483,1.7924,0;-3.0643,-5.7217,0;

Duplicates CHEMBL5199328_m2_p7_t0;CHEMBL5222552_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p7_t0.sdf

Formula	C₂₃H₂₄N₅O₃
MW	418.47
InChIKey	PQSHKDVAVKCNJQ-XMPGKLTANA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	59
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.3362
PSA	87.47
MR	132.563
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	170.71673
PM7_Total_Energy_ev	-4956.65392
PM7_Electronic_Energy_ev	-42646.15368
PM7_Dipole_Debye	31.39597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.953
PM7_LUMO_Energy_ev	-4.385
PM7_COSMO_Area_square_ang	425.82
PM7_COSMO_Volue_cubic_ang	489.63
PM7_Electron_Affinity_ev	4.385
PM7_Ionization_Energy_ev	9.953
PM7_Energy_Gap_ev	5.568
PM7_Global_Hardness_ev	2.784
PM7_Global_Softness_ev	0.35919540229885055
PM7_Chemical_Potential_ev	-7.169
PM7_Electronigativity_ev	7.169
PM7_Back_Donation_Energy_ev	-0.696
PM7_Electrophilicity_ev	9.230345007183908
OPENEYE_Name	(3~{Z})-3-[(3~{E})-3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxo-ethoxy]iminoindolin-2-ylidene]indolin-2-one
SMILES	c1ccc2c(c1)C(=C3C(=NOCC(=O)N4CC[NH+](CC4)C)c5ccccc5N3)C(=O)N2
Canonical_SMILES	C[N@@H+]1CCN(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)/p+1/fC23H24N5O3/h25,27H/q+1
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)/p+1/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:55nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:;3.5405,-4.5438,0;0,1.0058,0;4.497,-4.2329,0;.868,-.4978,0;2.7988,-3.8721,0;.868,1.5138,0;4.7119,-3.2504,0;1.736,-.0012,0;3.0028,-2.8931,0;1.736,1.0058,0;3.9606,-2.5819,0;2.6938,-.3125,0;2.4108,-2.0784,0;3.0028,-1.2636,0;3.2858,.5023,0;-1.0892,-2.9446,0;-1.0867,-4.6753,0;-2.5891,-3.808,0;-1.5892,-5.5457,0;-3.0916,-4.6784,0;-2.2868,-7.2744,0;-.0892,-2.9446,0;1.4108,-2.0784,0;3.9604,-1.5749,0;2.6938,1.3169,0;-1.5891,-3.8107,0;-2.5941,-5.5516,0;4.2858,.5024,0;-1.5892,-2.0786,0;.9108,-2.9445,0;-.4327,-.2506,0;3.4358,-5.0327,0;-.4337,1.2545,0;4.8676,-4.5686,0;.8677,-.9978,0;2.3233,-4.0268,0;.868,2.0138,0;5.1875,-3.0959,0;-.7043,-4.3532,0;-.7033,-4.9963,0;-3.0588,-3.6365,0;-2.5014,-3.3157,0;-1.119,-5.7158,0;-1.6741,-6.0385,0;-3.4758,-4.9984,0;-3.474,-4.3563,0;-2.779,-7.3622,0;-1.7946,-7.1866,0;-2.199,-7.7667,0;-.0892,-2.4446,0;-.0891,-3.4446,0;4.365,-1.281,0;2.8483,1.7924,0;-3.0643,-5.7217,0;
Duplicates	CHEMBL5199328_m2_p7_t0;CHEMBL5222552_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199328_m2_p7_t0.sdf