CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187094_t1 (2528985)

Formula C₂₂H₂₄FN₃O₅

MW 429.45

InChIKey VCJLZVJHXOZQAP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.11

logP 3.2824

PSA 97.3

MR 115.62

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.76124

PM7_Total_Energy_ev -5523.48936

PM7_Electronic_Energy_ev -48219.13431

PM7_Dipole_Debye 3.79916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.128

PM7_LUMO_Energy_ev -2.145

PM7_COSMO_Area_square_ang 390.55

PM7_COSMO_Volue_cubic_ang 507.06

PM7_Electron_Affinity_ev 2.145

PM7_Ionization_Energy_ev 8.128

PM7_Energy_Gap_ev 5.983

PM7_Global_Hardness_ev 2.9915

PM7_Global_Softness_ev 0.3342804613070366

PM7_Chemical_Potential_ev -5.1365

PM7_Electronigativity_ev 5.1365

PM7_Back_Donation_Energy_ev -0.747875

PM7_Electrophilicity_ev 4.409766379742604

OPENEYE_Name 5-fluoro-~{N}-[[4-methoxy-2-(3-nitroso-3-oxo-propyl)phenyl]methyl]-2-morpholino-benzamide

SMILES c1cc(cc(c1CNC(=O)c2cc(ccc2N3CCOCC3)F)CCC(=O)N=O)OC

Canonical_SMILES COc1ccc(c(c1)CCC(=O)N=O)CNC(=O)c1cc(F)ccc1N1CCOCC1

InChI 1/C22H24FN3O5/c1-30-18-5-2-16(15(12-18)3-7-21(27)25-29)14-24-22(28)19-13-17(23)4-6-20(19)26-8-10-31-11-9-26/h2,4-6,12-13H,3,7-11,14H2,1H3,(H,24,28)/f/h24H

InChI_3D 1S/C22H24FN3O5/c1-30-18-5-2-16(15(12-18)3-7-21(27)25-29)14-24-22(28)19-13-17(23)4-6-20(19)26-8-10-31-11-9-26/h2,4-6,12-13H,3,7-11,14H2,1H3,(H,24,28)

AuxInfo 1/1/N:21,1,13,4,3,2,14,17,18,19,20,5,6,22,7,9,12,11,8,10,16,15,31,24,25,23,27,26,29,30,28/E:(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;s7;s13;s8;s14;;;s17;s18;;s9;s10s17s18;s15s22;s16;d15;d16;s19s20;d25;s11s21;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;/rC:5.8423,.386,0;0,-1.995,0;6.7121,.8899,0;0,-3.0002,0;7.5817,-.6114,0;1.735,-3.0002,0;6.7119,-1.1153,0;1.735,-1.995,0;5.8466,-.614,0;.8675,-1.4975,0;7.5862,.3937,0;.8675,-3.5079,0;6.7119,-2.1153,0;6.7119,-3.1153,0;3.2493,-1.1178,0;6.712,-4.1153,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.4501,1.895,0;4.9813,-1.1153,0;.8675,-.4975,0;4.116,-1.6165,0;7.578,-4.6153,0;3.2478,-.1178,0;5.8459,-4.6153,0;.8675,1.5129,0;7.578,-5.6153,0;8.4515,.895,0;.8675,-4.5079,0;5.4085,.6347,0;-.4326,-1.7444,0;6.7099,1.3899,0;-.4337,-3.2489,0;8.0144,-.8621,0;2.1688,-3.2489,0;7.2119,-2.1153,0;6.2119,-2.1153,0;7.2119,-3.1153,0;6.2119,-3.1153,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;7.9501,1.8942,0;8.9501,1.8957,0;8.4493,2.395,0;4.7307,-.6826,0;5.232,-1.5479,0;4.1168,-2.1165,0;

Duplicates CHEMBL5187094_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187094_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187094_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187094_t1.sdf

Formula	C₂₂H₂₄FN₃O₅
MW	429.45
InChIKey	VCJLZVJHXOZQAP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.11
logP	3.2824
PSA	97.3
MR	115.62
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.76124
PM7_Total_Energy_ev	-5523.48936
PM7_Electronic_Energy_ev	-48219.13431
PM7_Dipole_Debye	3.79916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.128
PM7_LUMO_Energy_ev	-2.145
PM7_COSMO_Area_square_ang	390.55
PM7_COSMO_Volue_cubic_ang	507.06
PM7_Electron_Affinity_ev	2.145
PM7_Ionization_Energy_ev	8.128
PM7_Energy_Gap_ev	5.983
PM7_Global_Hardness_ev	2.9915
PM7_Global_Softness_ev	0.3342804613070366
PM7_Chemical_Potential_ev	-5.1365
PM7_Electronigativity_ev	5.1365
PM7_Back_Donation_Energy_ev	-0.747875
PM7_Electrophilicity_ev	4.409766379742604
OPENEYE_Name	5-fluoro-~{N}-[[4-methoxy-2-(3-nitroso-3-oxo-propyl)phenyl]methyl]-2-morpholino-benzamide
SMILES	c1cc(cc(c1CNC(=O)c2cc(ccc2N3CCOCC3)F)CCC(=O)N=O)OC
Canonical_SMILES	COc1ccc(c(c1)CCC(=O)N=O)CNC(=O)c1cc(F)ccc1N1CCOCC1
InChI	1/C22H24FN3O5/c1-30-18-5-2-16(15(12-18)3-7-21(27)25-29)14-24-22(28)19-13-17(23)4-6-20(19)26-8-10-31-11-9-26/h2,4-6,12-13H,3,7-11,14H2,1H3,(H,24,28)/f/h24H
InChI_3D	1S/C22H24FN3O5/c1-30-18-5-2-16(15(12-18)3-7-21(27)25-29)14-24-22(28)19-13-17(23)4-6-20(19)26-8-10-31-11-9-26/h2,4-6,12-13H,3,7-11,14H2,1H3,(H,24,28)
AuxInfo	1/1/N:21,1,13,4,3,2,14,17,18,19,20,5,6,22,7,9,12,11,8,10,16,15,31,24,25,23,27,26,29,30,28/E:(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d7;s2d8;s3d5;s4d6;s7;s13;s8;s14;;;s17;s18;;s9;s10s17s18;s15s22;s16;d15;d16;s19s20;d25;s11s21;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;/rC:5.8423,.386,0;0,-1.995,0;6.7121,.8899,0;0,-3.0002,0;7.5817,-.6114,0;1.735,-3.0002,0;6.7119,-1.1153,0;1.735,-1.995,0;5.8466,-.614,0;.8675,-1.4975,0;7.5862,.3937,0;.8675,-3.5079,0;6.7119,-2.1153,0;6.7119,-3.1153,0;3.2493,-1.1178,0;6.712,-4.1153,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;8.4501,1.895,0;4.9813,-1.1153,0;.8675,-.4975,0;4.116,-1.6165,0;7.578,-4.6153,0;3.2478,-.1178,0;5.8459,-4.6153,0;.8675,1.5129,0;7.578,-5.6153,0;8.4515,.895,0;.8675,-4.5079,0;5.4085,.6347,0;-.4326,-1.7444,0;6.7099,1.3899,0;-.4337,-3.2489,0;8.0144,-.8621,0;2.1688,-3.2489,0;7.2119,-2.1153,0;6.2119,-2.1153,0;7.2119,-3.1153,0;6.2119,-3.1153,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;7.9501,1.8942,0;8.9501,1.8957,0;8.4493,2.395,0;4.7307,-.6826,0;5.232,-1.5479,0;4.1168,-2.1165,0;
Duplicates	CHEMBL5187094_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187094_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187094_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187094_t1.sdf