CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06920 (6248)

Formula C₂₄H₂₂ClFN₄O₄

MW 484.92

InChIKey QQBKAVAGLMGMHI-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.9738

PSA 92.67

MR 130.552

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.30445

PM7_Total_Energy_ev -5902.58308

PM7_Electronic_Energy_ev -49654.49564

PM7_Dipole_Debye 7.43683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 467.99

PM7_COSMO_Volue_cubic_ang 533.38

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.67

PM7_Global_Hardness_ev 3.835

PM7_Global_Softness_ev 0.2607561929595828

PM7_Chemical_Potential_ev -4.871

PM7_Electronigativity_ev 4.871

PM7_Back_Donation_Energy_ev -0.95875

PM7_Electrophilicity_ev 3.093434289439374

OPENEYE_Name (2~{R},4~{R})-~{N}1-(4-chlorophenyl)-~{N}2-[2-fluoro-4-(2-oxo-1-pyridyl)phenyl]-4-methoxy-pyrrolidine-1,2-dicarboxamide

SMILES c1cc(c(cc1n2ccccc2=O)F)NC(=O)C3CC(CN3C(=O)Nc4ccc(cc4)Cl)OC

Canonical_SMILES CO[C@@H]1C[C@@H](N(C1)C(=O)Nc1ccc(cc1)Cl)C(=O)Nc1ccc(cc1F)n1ccccc1=O

InChI 1/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/f/h27-28H

InChI_3D 1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1

AuxInfo 1/1/N:24,13,15,14,5,6,3,4,1,2,16,7,20,21,12,9,8,23,11,10,22,17,18,19,34,33,28,27,25,26,29,30,31,32/E:(5,6)(7,8)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s3d4;s2;s7d10;s5d6;;d13;s13;d15;s14;;;;;s18s20;s20s21;;s8s16s17;s19s21s22;s10s18;s9s19;d17;d18;d19;s23s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s20;s20;s21;s21;s22;s23;s24;s24;s24;s27;s28;/rC:-.8653,3.5117,0;-.8697,4.5117,0;2.7717,8.8837,0;2.0624,10.4671,0;3.6891,9.2946,0;2.9798,10.878,0;.8698,3.5143,0;0,3.0104,0;1.963,9.472,0;.0001,5.0156,0;.8743,4.5194,0;3.7978,10.2939,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-.8725,6.5117,0;.2401,9.6491,0;-1.874,8.1508,0;-1.5447,9.739,0;-.8802,8.2617,0;-2.2848,9.0642,0;-3.9132,11.2802,0;0,2.0104,0;-.6726,9.2403,0;-.0043,6.0155,0;1.0504,9.0632,0;-1.735,2.0001,0;-1.7363,6.0079,0;.3423,10.6439,0;-3.3211,10.4744,0;1.7396,5.0207,0;4.7104,10.7027,0;-1.298,3.261,0;-1.3034,4.7604,0;2.7199,8.3864,0;1.6568,10.7595,0;4.0934,9.0005,0;3.0294,11.3755,0;1.3024,3.2636,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-2.3488,7.9941,0;-1.7673,7.6623,0;-1.2527,10.1449,0;-1.9181,10.0715,0;-.3828,8.2106,0;-2.7166,8.8122,0;-3.5103,11.5763,0;-4.3161,10.9841,0;-4.2093,11.6831,0;.4276,6.2675,0;.9993,8.5658,0;

Duplicates DB06920

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06920.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06920.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06920.sdf

Formula	C₂₄H₂₂ClFN₄O₄
MW	484.92
InChIKey	QQBKAVAGLMGMHI-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.9738
PSA	92.67
MR	130.552
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.30445
PM7_Total_Energy_ev	-5902.58308
PM7_Electronic_Energy_ev	-49654.49564
PM7_Dipole_Debye	7.43683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	467.99
PM7_COSMO_Volue_cubic_ang	533.38
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.67
PM7_Global_Hardness_ev	3.835
PM7_Global_Softness_ev	0.2607561929595828
PM7_Chemical_Potential_ev	-4.871
PM7_Electronigativity_ev	4.871
PM7_Back_Donation_Energy_ev	-0.95875
PM7_Electrophilicity_ev	3.093434289439374
OPENEYE_Name	(2~{R},4~{R})-~{N}1-(4-chlorophenyl)-~{N}2-[2-fluoro-4-(2-oxo-1-pyridyl)phenyl]-4-methoxy-pyrrolidine-1,2-dicarboxamide
SMILES	c1cc(c(cc1n2ccccc2=O)F)NC(=O)C3CC(CN3C(=O)Nc4ccc(cc4)Cl)OC
Canonical_SMILES	CO[C@@H]1C[C@@H](N(C1)C(=O)Nc1ccc(cc1)Cl)C(=O)Nc1ccc(cc1F)n1ccccc1=O
InChI	1/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/f/h27-28H
InChI_3D	1S/C24H22ClFN4O4/c1-34-18-13-21(30(14-18)24(33)27-16-7-5-15(25)6-8-16)23(32)28-20-10-9-17(12-19(20)26)29-11-3-2-4-22(29)31/h2-12,18,21H,13-14H2,1H3,(H,27,33)(H,28,32)/t18-,21-/m1/s1
AuxInfo	1/1/N:24,13,15,14,5,6,3,4,1,2,16,7,20,21,12,9,8,23,11,10,22,17,18,19,34,33,28,27,25,26,29,30,31,32/E:(5,6)(7,8)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOFClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s3d4;s2;s7d10;s5d6;;d13;s13;d15;s14;;;;;s18s20;s20s21;;s8s16s17;s19s21s22;s10s18;s9s19;d17;d18;d19;s23s24;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s20;s20;s21;s21;s22;s23;s24;s24;s24;s27;s28;/rC:-.8653,3.5117,0;-.8697,4.5117,0;2.7717,8.8837,0;2.0624,10.4671,0;3.6891,9.2946,0;2.9798,10.878,0;.8698,3.5143,0;0,3.0104,0;1.963,9.472,0;.0001,5.0156,0;.8743,4.5194,0;3.7978,10.2939,0;;-.8675,.4975,0;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-.8725,6.5117,0;.2401,9.6491,0;-1.874,8.1508,0;-1.5447,9.739,0;-.8802,8.2617,0;-2.2848,9.0642,0;-3.9132,11.2802,0;0,2.0104,0;-.6726,9.2403,0;-.0043,6.0155,0;1.0504,9.0632,0;-1.735,2.0001,0;-1.7363,6.0079,0;.3423,10.6439,0;-3.3211,10.4744,0;1.7396,5.0207,0;4.7104,10.7027,0;-1.298,3.261,0;-1.3034,4.7604,0;2.7199,8.3864,0;1.6568,10.7595,0;4.0934,9.0005,0;3.0294,11.3755,0;1.3024,3.2636,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;1.3012,1.7514,0;-2.3488,7.9941,0;-1.7673,7.6623,0;-1.2527,10.1449,0;-1.9181,10.0715,0;-.3828,8.2106,0;-2.7166,8.8122,0;-3.5103,11.5763,0;-4.3161,10.9841,0;-4.2093,11.6831,0;.4276,6.2675,0;.9993,8.5658,0;
Duplicates	DB06920
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06920.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06920.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06920.sdf