CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186291_m2_p7_t0 (2528132)

Formula C₂₂H₂₂N₅O₃

MW 404.45

InChIKey KFHDYDKIHUKWRT-FABXKNSFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.4454

PSA 96.26

MR 123.747

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 181.92106

PM7_Total_Energy_ev -4806.26154

PM7_Electronic_Energy_ev -42083.06003

PM7_Dipole_Debye 18.06479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.613

PM7_LUMO_Energy_ev -3.951

PM7_COSMO_Area_square_ang 393.92

PM7_COSMO_Volue_cubic_ang 473.02

PM7_Electron_Affinity_ev 3.951

PM7_Ionization_Energy_ev 10.613

PM7_Energy_Gap_ev 6.662

PM7_Global_Hardness_ev 3.331

PM7_Global_Softness_ev 0.30021014710297206

PM7_Chemical_Potential_ev -7.282

PM7_Electronigativity_ev 7.282

PM7_Back_Donation_Energy_ev -0.83275

PM7_Electrophilicity_ev 7.959700390273191

OPENEYE_Name ~{N}-(1-methylazetidin-1-ium-3-yl)-2-[(~{E})-[(2~{Z})-2-(2-oxoindolin-3-ylidene)indolin-3-ylidene]amino]oxy-acetamide

SMILES c1ccc2c(c1)C(=C3C(=NOCC(=O)NC4C[NH+](C4)C)c5ccccc5N3)C(=O)N2

Canonical_SMILES C[N@@H+]1C[C@@H](C1)NC(=O)CO/N=C/1c2ccccc2NC1=C/1C(=O)Nc2c1cccc2

InChI 1/C22H21N5O3/c1-27-10-13(11-27)23-18(28)12-30-26-20-15-7-3-5-9-17(15)24-21(20)19-14-6-2-4-8-16(14)25-22(19)29/h2-9,13,24H,10-12H2,1H3,(H,23,28)(H,25,29)/p+1/fC22H22N5O3/h23,25,27H/q+1

InChI_3D 1S/C22H21N5O3/c1-27-10-13(11-27)23-18(28)12-30-26-20-15-7-3-5-9-17(15)24-21(20)19-14-6-2-4-8-16(14)25-22(19)29/h2-9,13,24H,10-12H2,1H3,(H,23,28)(H,25,29)/p+1/b21-19-,26-20+

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,18,19,22,20,9,10,11,12,17,13,14,15,16,27,24,25,23,26,29,28,30/E:(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;;;s18s19;;s17;w14;s12s15;s11s16;s18s19s21;s17s20;d16;d17;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s24;s25;s27;s26;/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;-4.339,-3.8108,0;-3.3392,-2.8109,0;-3.3391,-3.8108,0;-6.0891,-2.811,0;-.0892,-2.9446,0;1.4108,-2.0784,0;3.9604,-1.5749,0;2.6938,1.3169,0;-4.3391,-2.8109,0;-1.5891,-3.8107,0;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;-4.339,-4.3108,0;-4.839,-3.8109,0;-3.3392,-2.3109,0;-2.8392,-2.8108,0;-3.3391,-4.3108,0;-6.089,-3.311,0;-6.5891,-2.811,0;-6.0891,-2.311,0;-.0892,-2.4446,0;-.0891,-3.4446,0;4.365,-1.281,0;2.8483,1.7924,0;-1.3391,-4.2437,0;-4.3391,-2.3109,0;

Duplicates CHEMBL5186291_m2_p7_t0;CHEMBL5221801_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186291_m2_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186291_m2_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186291_m2_p7_t0.sdf

Formula	C₂₂H₂₂N₅O₃
MW	404.45
InChIKey	KFHDYDKIHUKWRT-FABXKNSFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.4454
PSA	96.26
MR	123.747
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	181.92106
PM7_Total_Energy_ev	-4806.26154
PM7_Electronic_Energy_ev	-42083.06003
PM7_Dipole_Debye	18.06479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.613
PM7_LUMO_Energy_ev	-3.951
PM7_COSMO_Area_square_ang	393.92
PM7_COSMO_Volue_cubic_ang	473.02
PM7_Electron_Affinity_ev	3.951
PM7_Ionization_Energy_ev	10.613
PM7_Energy_Gap_ev	6.662
PM7_Global_Hardness_ev	3.331
PM7_Global_Softness_ev	0.30021014710297206
PM7_Chemical_Potential_ev	-7.282
PM7_Electronigativity_ev	7.282
PM7_Back_Donation_Energy_ev	-0.83275
PM7_Electrophilicity_ev	7.959700390273191
OPENEYE_Name	~{N}-(1-methylazetidin-1-ium-3-yl)-2-[(~{E})-[(2~{Z})-2-(2-oxoindolin-3-ylidene)indolin-3-ylidene]amino]oxy-acetamide
SMILES	c1ccc2c(c1)C(=C3C(=NOCC(=O)NC4C[NH+](C4)C)c5ccccc5N3)C(=O)N2
Canonical_SMILES	C[N@@H+]1C[C@@H](C1)NC(=O)CO/N=C/1c2ccccc2NC1=C/1C(=O)Nc2c1cccc2
InChI	1/C22H21N5O3/c1-27-10-13(11-27)23-18(28)12-30-26-20-15-7-3-5-9-17(15)24-21(20)19-14-6-2-4-8-16(14)25-22(19)29/h2-9,13,24H,10-12H2,1H3,(H,23,28)(H,25,29)/p+1/fC22H22N5O3/h23,25,27H/q+1
InChI_3D	1S/C22H21N5O3/c1-27-10-13(11-27)23-18(28)12-30-26-20-15-7-3-5-9-17(15)24-21(20)19-14-6-2-4-8-16(14)25-22(19)29/h2-9,13,24H,10-12H2,1H3,(H,23,28)(H,25,29)/p+1/b21-19-,26-20+
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,18,19,22,20,9,10,11,12,17,13,14,15,16,27,24,25,23,26,29,28,30/E:(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;w13s14;s13;;;;s18s19;;s17;w14;s12s15;s11s16;s18s19s21;s17s20;d16;d17;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s24;s25;s27;s26;/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;-4.339,-3.8108,0;-3.3392,-2.8109,0;-3.3391,-3.8108,0;-6.0891,-2.811,0;-.0892,-2.9446,0;1.4108,-2.0784,0;3.9604,-1.5749,0;2.6938,1.3169,0;-4.3391,-2.8109,0;-1.5891,-3.8107,0;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;-4.339,-4.3108,0;-4.839,-3.8109,0;-3.3392,-2.3109,0;-2.8392,-2.8108,0;-3.3391,-4.3108,0;-6.089,-3.311,0;-6.5891,-2.811,0;-6.0891,-2.311,0;-.0892,-2.4446,0;-.0891,-3.4446,0;4.365,-1.281,0;2.8483,1.7924,0;-1.3391,-4.2437,0;-4.3391,-2.3109,0;
Duplicates	CHEMBL5186291_m2_p7_t0;CHEMBL5221801_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186291_m2_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186291_m2_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186291_m2_p7_t0.sdf