CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197917 (2540822)

Formula C₂₃H₂₃N₃O₄

MW 405.45

InChIKey MGXRMANMCBKKBQ-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 2.8948

PSA 87.74

MR 120.17

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.10371

PM7_Total_Energy_ev -4875.1599

PM7_Electronic_Energy_ev -39347.17977

PM7_Dipole_Debye 2.33719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 419.09

PM7_COSMO_Volue_cubic_ang 476.11

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 8.084

PM7_Global_Hardness_ev 4.042

PM7_Global_Softness_ev 0.24740227610094012

PM7_Chemical_Potential_ev -4.83

PM7_Electronigativity_ev 4.83

PM7_Back_Donation_Energy_ev -1.0105

PM7_Electrophilicity_ev 2.885811479465611

OPENEYE_Name (~{E})-~{N}-(3-methoxyphenyl)-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)OC

Canonical_SMILES COc1cccc(c1)NC(=O)/C=C/C(=O)N1CCC[C@@]21Cc1ccccc1NC2=O

InChI 1/C23H23N3O4/c1-30-18-8-4-7-17(14-18)24-20(27)10-11-21(28)26-13-5-12-23(26)15-16-6-2-3-9-19(16)25-22(23)29/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,24,27)(H,25,29)/f/h24-25H

InChI_3D 1S/C23H23N3O4/c1-30-18-8-4-7-17(14-18)24-20(27)10-11-21(28)26-13-5-12-23(26)15-16-6-2-3-9-19(16)25-22(23)29/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,24,27)(H,25,29)/b11-10+/t23-/m1/s1

AuxInfo 1/1/N:23,1,2,3,19,4,6,7,5,15,14,20,21,8,18,9,11,12,10,17,16,13,22,26,24,25,29,28,27,30/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;;;w14;s14;s15;s9;;s19;s19;s13s18s20;;s10s13;s16s21s22;s11s17;d13;d16;d17;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s26;/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;-.866,3.5104,0;5.427,-4.0597,0;3.458,-4.7563,0;1.7328,-.0038,0;3.7333,-3.6972,0;4.3272,-2.5075,0;.8646,-1.5025,0;0,3.0104,0;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;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;5.5316,-3.5708,0;2.1662,.2456,0;

Duplicates CHEMBL5197917

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197917.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197917.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197917.sdf

Formula	C₂₃H₂₃N₃O₄
MW	405.45
InChIKey	MGXRMANMCBKKBQ-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	2.8948
PSA	87.74
MR	120.17
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.10371
PM7_Total_Energy_ev	-4875.1599
PM7_Electronic_Energy_ev	-39347.17977
PM7_Dipole_Debye	2.33719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	419.09
PM7_COSMO_Volue_cubic_ang	476.11
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	8.084
PM7_Global_Hardness_ev	4.042
PM7_Global_Softness_ev	0.24740227610094012
PM7_Chemical_Potential_ev	-4.83
PM7_Electronigativity_ev	4.83
PM7_Back_Donation_Energy_ev	-1.0105
PM7_Electrophilicity_ev	2.885811479465611
OPENEYE_Name	(~{E})-~{N}-(3-methoxyphenyl)-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)OC
Canonical_SMILES	COc1cccc(c1)NC(=O)/C=C/C(=O)N1CCC[C@@]21Cc1ccccc1NC2=O
InChI	1/C23H23N3O4/c1-30-18-8-4-7-17(14-18)24-20(27)10-11-21(28)26-13-5-12-23(26)15-16-6-2-3-9-19(16)25-22(23)29/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,24,27)(H,25,29)/f/h24-25H
InChI_3D	1S/C23H23N3O4/c1-30-18-8-4-7-17(14-18)24-20(27)10-11-21(28)26-13-5-12-23(26)15-16-6-2-3-9-19(16)25-22(23)29/h2-4,6-11,14H,5,12-13,15H2,1H3,(H,24,27)(H,25,29)/b11-10+/t23-/m1/s1
AuxInfo	1/1/N:23,1,2,3,19,4,6,7,5,15,14,20,21,8,18,9,11,12,10,17,16,13,22,26,24,25,29,28,27,30/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;;d4;d5s9;s6d8;d7s8;;;w14;s14;s15;s9;;s19;s19;s13s18s20;;s10s13;s16s21s22;s11s17;d13;d16;d17;s12s23;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s18;s18;s19;s19;s20;s20;s21;s21;s23;s23;s23;s24;s26;/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;-.866,3.5104,0;5.427,-4.0597,0;3.458,-4.7563,0;1.7328,-.0038,0;3.7333,-3.6972,0;4.3272,-2.5075,0;.8646,-1.5025,0;0,3.0104,0;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;-1.116,3.0774,0;-1.299,3.7604,0;-.616,3.9434,0;5.5316,-3.5708,0;2.1662,.2456,0;
Duplicates	CHEMBL5197917
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197917.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197917.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197917.sdf