CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186291_m2_p0_t1 (2528131)

Formula C₂₂H₂₂N₅O₃

MW 404.45

InChIKey XSJSQWPMYYWRBB-MTNCBZLPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.61

logP 2.1374

PSA 103.51

MR 122.469

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.76545

PM7_Total_Energy_ev -4804.69677

PM7_Electronic_Energy_ev -39480.731

PM7_Dipole_Debye 34.98576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.879

PM7_LUMO_Energy_ev -4.182

PM7_COSMO_Area_square_ang 423.86

PM7_COSMO_Volue_cubic_ang 465.97

PM7_Electron_Affinity_ev 4.182

PM7_Ionization_Energy_ev 9.879

PM7_Energy_Gap_ev 5.697

PM7_Global_Hardness_ev 2.8485

PM7_Global_Softness_ev 0.35106196243637

PM7_Chemical_Potential_ev -7.0305

PM7_Electronigativity_ev 7.0305

PM7_Back_Donation_Energy_ev -0.712125

PM7_Electrophilicity_ev 8.67613309636651

OPENEYE_Name 2-[(~{E})-[2-(2-hydroxy-1~{H}-indol-3-yl)indol-3-ylidene]amino]oxy-~{N}-(1-methylazetidin-1-ium-3-yl)acetamide

SMILES c1ccc2c(c1)c(c([nH]2)O)C3=Nc4ccccc4C3=NOCC(=O)NC5C[NH+](C5)C

Canonical_SMILES C[N@@H+]1C[C@@H](C1)NC(=O)CO/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cccc2

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/h2-9,13,25,29H,10-12H2,1H3,(H,23,28)/p+1/fC22H22N5O3/h23,27H/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/h2-9,13,25,29H,10-12H2,1H3,(H,23,28)/p+1/b26-20+

AuxInfo 1/1/N:21,1,2,4,3,5,6,8,7,18,19,22,20,9,10,13,12,17,11,16,15,14,26,23,25,24,27,28,29,30/E:(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s9;d7s10;d8s9;d11;s11;s10s15;;;;s18s19;;s17;s12d15;w16;s13s14;s17s20;s18s19s21;d17;s14;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s25;s26;s27;s29;/rC:;3.5405,-4.5438,0;4.497,-4.2329,0;0,1.0058,0;.868,-.4978,0;2.7988,-3.8721,0;4.7119,-3.2504,0;.868,1.5138,0;1.736,-.0012,0;3.0028,-2.8931,0;2.6938,-.3125,0;3.9606,-2.5819,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;2.4108,-2.0784,0;-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;3.9604,-1.5749,0;1.4108,-2.0784,0;2.6938,1.3169,0;-1.5891,-3.8107,0;-4.3391,-2.8109,0;-1.5892,-2.0786,0;4.2858,.5024,0;.9108,-2.9445,0;-.4327,-.2506,0;3.4358,-5.0327,0;4.8676,-4.5686,0;-.4337,1.2545,0;.8677,-.9978,0;2.3233,-4.0268,0;5.1875,-3.0959,0;.868,2.0138,0;-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;2.8483,1.7924,0;-1.3391,-4.2437,0;-4.3391,-2.3109,0;4.5358,.9354,0;

Duplicates CHEMBL5186291_m2_p0_t1;CHEMBL5186291_m2_p7_t1;CHEMBL5221801_p0_t1;CHEMBL5221801_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186291_m2_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186291_m2_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186291_m2_p0_t1.sdf

Formula	C₂₂H₂₂N₅O₃
MW	404.45
InChIKey	XSJSQWPMYYWRBB-MTNCBZLPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.61
logP	2.1374
PSA	103.51
MR	122.469
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.76545
PM7_Total_Energy_ev	-4804.69677
PM7_Electronic_Energy_ev	-39480.731
PM7_Dipole_Debye	34.98576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.879
PM7_LUMO_Energy_ev	-4.182
PM7_COSMO_Area_square_ang	423.86
PM7_COSMO_Volue_cubic_ang	465.97
PM7_Electron_Affinity_ev	4.182
PM7_Ionization_Energy_ev	9.879
PM7_Energy_Gap_ev	5.697
PM7_Global_Hardness_ev	2.8485
PM7_Global_Softness_ev	0.35106196243637
PM7_Chemical_Potential_ev	-7.0305
PM7_Electronigativity_ev	7.0305
PM7_Back_Donation_Energy_ev	-0.712125
PM7_Electrophilicity_ev	8.67613309636651
OPENEYE_Name	2-[(~{E})-[2-(2-hydroxy-1~{H}-indol-3-yl)indol-3-ylidene]amino]oxy-~{N}-(1-methylazetidin-1-ium-3-yl)acetamide
SMILES	c1ccc2c(c1)c(c([nH]2)O)C3=Nc4ccccc4C3=NOCC(=O)NC5C[NH+](C5)C
Canonical_SMILES	C[N@@H+]1C[C@@H](C1)NC(=O)CO/N=C/1c2ccccc2N=C1c1c(O)[nH]c2c1cccc2
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/h2-9,13,25,29H,10-12H2,1H3,(H,23,28)/p+1/fC22H22N5O3/h23,27H/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/h2-9,13,25,29H,10-12H2,1H3,(H,23,28)/p+1/b26-20+
AuxInfo	1/1/N:21,1,2,4,3,5,6,8,7,18,19,22,20,9,10,13,12,17,11,16,15,14,26,23,25,24,27,28,29,30/E:(10,11)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;s9;d7s10;d8s9;d11;s11;s10s15;;;;s18s19;;s17;s12d15;w16;s13s14;s17s20;s18s19s21;d17;s14;s22s24;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s25;s26;s27;s29;/rC:;3.5405,-4.5438,0;4.497,-4.2329,0;0,1.0058,0;.868,-.4978,0;2.7988,-3.8721,0;4.7119,-3.2504,0;.868,1.5138,0;1.736,-.0012,0;3.0028,-2.8931,0;2.6938,-.3125,0;3.9606,-2.5819,0;1.736,1.0058,0;3.2858,.5023,0;3.0028,-1.2636,0;2.4108,-2.0784,0;-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;3.9604,-1.5749,0;1.4108,-2.0784,0;2.6938,1.3169,0;-1.5891,-3.8107,0;-4.3391,-2.8109,0;-1.5892,-2.0786,0;4.2858,.5024,0;.9108,-2.9445,0;-.4327,-.2506,0;3.4358,-5.0327,0;4.8676,-4.5686,0;-.4337,1.2545,0;.8677,-.9978,0;2.3233,-4.0268,0;5.1875,-3.0959,0;.868,2.0138,0;-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;2.8483,1.7924,0;-1.3391,-4.2437,0;-4.3391,-2.3109,0;4.5358,.9354,0;
Duplicates	CHEMBL5186291_m2_p0_t1;CHEMBL5186291_m2_p7_t1;CHEMBL5221801_p0_t1;CHEMBL5221801_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186291_m2_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186291_m2_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186291_m2_p0_t1.sdf