CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193190_t0 (2535664)

Formula C₂₂H₂₀N₄O₅

MW 420.42

InChIKey BSYVOGROFYSRFM-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.55

logP 3.209

PSA 128.17

MR 120.92

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.75185

PM7_Total_Energy_ev -5190.58585

PM7_Electronic_Energy_ev -41046.14398

PM7_Dipole_Debye 8.34501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev -1.388

PM7_COSMO_Area_square_ang 417.84

PM7_COSMO_Volue_cubic_ang 473.6

PM7_Electron_Affinity_ev 1.388

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 7.68

PM7_Global_Hardness_ev 3.84

PM7_Global_Softness_ev 0.2604166666666667

PM7_Chemical_Potential_ev -5.228

PM7_Electronigativity_ev 5.228

PM7_Back_Donation_Energy_ev -0.96

PM7_Electrophilicity_ev 3.5588520833333335

OPENEYE_Name (~{E})-~{N}-(3-nitrophenyl)-4-oxo-4-[(3~{R})-2-oxospiro[1,4-dihydroquinoline-3,2'-pyrrolidine]-1'-yl]but-2-enamide

SMILES c1ccc2c(c1)CC3(C(=O)N2)CCCN3C(=O)C=CC(=O)Nc4cccc(c4)[N+](=O)[O-]

Canonical_SMILES O=C(Nc1cccc(c1)[N](=O)O)/C=C/C(=O)N1CCC[C@@]21Cc1ccccc1NC2=O

InChI 1/C22H20N4O5/c27-19(23-16-6-3-7-17(13-16)26(30)31)9-10-20(28)25-12-4-11-22(25)14-15-5-1-2-8-18(15)24-21(22)29/h1-3,5-10,13H,4,11-12,14H2,(H,23,27)(H,24,29)/f/h23-24H

InChI_3D 1S/C22H21N4O5/c27-19(23-16-6-3-7-17(13-16)26(30)31)9-10-20(28)25-12-4-11-22(25)14-15-5-1-2-8-18(15)24-21(22)29/h1-3,5-10,13H,4,11-12,14H2,(H,23,27)(H,24,29)(H,30,31)/b10-9+/t22-/m1/s1

AuxInfo 1/1/N:1,2,3,19,4,6,7,5,15,14,20,21,8,18,9,11,12,10,17,16,13,22,25,23,24,26,30,29,28,27,31/E:(30,31)/F:m/E:m/CRV:26.5/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;;;w14;s14;s15;s9;;s19;s19;s13s18s20;s10s13;s16s21s22;s11s17;s12;s26;d13;d16;d17;d26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s23;s25;/rC:7.6535,-6.0704,0;7.8628,-5.0925,0;-.8675,.4975,0;6.702,-6.378,0;7.1206,-4.4223,0;;-.8675,1.5027,0;.8675,1.5027,0;5.9598,-5.7078,0;6.1691,-4.7299,0;.8675,.4975,0;0,2.0104,0;4.4755,-4.3674,0;2.5952,-2.505,0;2.5966,-1.505,0;3.4605,-3.0063,0;1.7313,-1.0038,0;5.0083,-6.0154,0;2.9557,-6.2944,0;3.9557,-6.2958,0;2.6481,-5.3429,0;4.2661,-5.3452,0;5.427,-4.0597,0;3.458,-4.7563,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;3.7333,-3.6972,0;4.3272,-2.5075,0;.8646,-1.5025,0;.866,3.5104,0;8.0246,-6.4055,0;8.3386,-4.9387,0;-1.3001,.2469,0;6.5973,-6.8669,0;7.2253,-3.9334,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1618,-2.7544,0;3.03,-1.2556,0;5.2424,-6.4572,0;4.6138,-6.3227,0;3.0073,-6.7917,0;2.4665,-6.3976,0;4.4446,-6.4005,0;3.9027,-6.793,0;2.191,-5.5456,0;2.3987,-4.9095,0;5.5316,-3.5708,0;2.1662,.2456,0;

Duplicates CHEMBL5193190_t0;CHEMBL5193190_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193190_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193190_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193190_t0.sdf

Formula	C₂₂H₂₀N₄O₅
MW	420.42
InChIKey	BSYVOGROFYSRFM-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.55
logP	3.209
PSA	128.17
MR	120.92
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.75185
PM7_Total_Energy_ev	-5190.58585
PM7_Electronic_Energy_ev	-41046.14398
PM7_Dipole_Debye	8.34501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	-1.388
PM7_COSMO_Area_square_ang	417.84
PM7_COSMO_Volue_cubic_ang	473.6
PM7_Electron_Affinity_ev	1.388
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	7.68
PM7_Global_Hardness_ev	3.84
PM7_Global_Softness_ev	0.2604166666666667
PM7_Chemical_Potential_ev	-5.228
PM7_Electronigativity_ev	5.228
PM7_Back_Donation_Energy_ev	-0.96
PM7_Electrophilicity_ev	3.5588520833333335
OPENEYE_Name	(~{E})-~{N}-(3-nitrophenyl)-4-oxo-4-[(3~{R})-2-oxospiro[1,4-dihydroquinoline-3,2'-pyrrolidine]-1'-yl]but-2-enamide
SMILES	c1ccc2c(c1)CC3(C(=O)N2)CCCN3C(=O)C=CC(=O)Nc4cccc(c4)[N+](=O)[O-]
Canonical_SMILES	O=C(Nc1cccc(c1)[N](=O)O)/C=C/C(=O)N1CCC[C@@]21Cc1ccccc1NC2=O
InChI	1/C22H20N4O5/c27-19(23-16-6-3-7-17(13-16)26(30)31)9-10-20(28)25-12-4-11-22(25)14-15-5-1-2-8-18(15)24-21(22)29/h1-3,5-10,13H,4,11-12,14H2,(H,23,27)(H,24,29)/f/h23-24H
InChI_3D	1S/C22H21N4O5/c27-19(23-16-6-3-7-17(13-16)26(30)31)9-10-20(28)25-12-4-11-22(25)14-15-5-1-2-8-18(15)24-21(22)29/h1-3,5-10,13H,4,11-12,14H2,(H,23,27)(H,24,29)(H,30,31)/b10-9+/t22-/m1/s1
AuxInfo	1/1/N:1,2,3,19,4,6,7,5,15,14,20,21,8,18,9,11,12,10,17,16,13,22,25,23,24,26,30,29,28,27,31/E:(30,31)/F:m/E:m/CRV:26.5/rA:51cCCCCCCCCCCCCCCCCCCCCCCNNNN+O-OOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;;;w14;s14;s15;s9;;s19;s19;s13s18s20;s10s13;s16s21s22;s11s17;s12;s26;d13;d16;d17;d26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s23;s25;/rC:7.6535,-6.0704,0;7.8628,-5.0925,0;-.8675,.4975,0;6.702,-6.378,0;7.1206,-4.4223,0;;-.8675,1.5027,0;.8675,1.5027,0;5.9598,-5.7078,0;6.1691,-4.7299,0;.8675,.4975,0;0,2.0104,0;4.4755,-4.3674,0;2.5952,-2.505,0;2.5966,-1.505,0;3.4605,-3.0063,0;1.7313,-1.0038,0;5.0083,-6.0154,0;2.9557,-6.2944,0;3.9557,-6.2958,0;2.6481,-5.3429,0;4.2661,-5.3452,0;5.427,-4.0597,0;3.458,-4.7563,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;3.7333,-3.6972,0;4.3272,-2.5075,0;.8646,-1.5025,0;.866,3.5104,0;8.0246,-6.4055,0;8.3386,-4.9387,0;-1.3001,.2469,0;6.5973,-6.8669,0;7.2253,-3.9334,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1618,-2.7544,0;3.03,-1.2556,0;5.2424,-6.4572,0;4.6138,-6.3227,0;3.0073,-6.7917,0;2.4665,-6.3976,0;4.4446,-6.4005,0;3.9027,-6.793,0;2.191,-5.5456,0;2.3987,-4.9095,0;5.5316,-3.5708,0;2.1662,.2456,0;
Duplicates	CHEMBL5193190_t0;CHEMBL5193190_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193190_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193190_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193190_t0.sdf