CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186916_t0 (2528795)

Formula C₂₂H₂₄FN₃O₅

MW 429.45

InChIKey KILJNIZRUXXCKT-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 2.9663

PSA 100.13

MR 114.731

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.4717

PM7_Total_Energy_ev -5524.20547

PM7_Electronic_Energy_ev -46334.88802

PM7_Dipole_Debye 4.09534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.534

PM7_LUMO_Energy_ev -0.933

PM7_COSMO_Area_square_ang 408.34

PM7_COSMO_Volue_cubic_ang 507.92

PM7_Electron_Affinity_ev 0.933

PM7_Ionization_Energy_ev 8.534

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -4.7335

PM7_Electronigativity_ev 4.7335

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 2.9477729575055913

OPENEYE_Name 5-fluoro-~{N}-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]-3-methoxy-phenyl]methyl]-2-morpholino-benzamide

SMILES c1cc(cc(c1C=CC(=O)NO)OC)CNC(=O)c2cc(ccc2N3CCOCC3)F

Canonical_SMILES ONC(=O)/C=C/c1ccc(cc1OC)CNC(=O)c1cc(F)ccc1N1CCOCC1

InChI 1/C22H24FN3O5/c1-30-20-12-15(2-3-16(20)4-7-21(27)25-29)14-24-22(28)18-13-17(23)5-6-19(18)26-8-10-31-11-9-26/h2-7,12-13,29H,8-11,14H2,1H3,(H,24,28)(H,25,27)/f/h24-25H

InChI_3D 1S/C22H24FN3O5/c1-30-20-12-15(2-3-16(20)4-7-21(27)25-29)14-24-22(28)18-13-17(23)5-6-19(18)26-8-10-31-11-9-26/h2-7,12-13,29H,8-11,14H2,1H3,(H,24,28)(H,25,27)/b7-4+

AuxInfo 1/1/N:21,2,1,13,4,3,14,17,18,19,20,6,5,22,9,7,12,8,10,11,16,15,31,24,25,23,27,26,29,30,28/E:(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5;s2d6;s3d8;s6d7;s4d5;s7;w13;s8;s14;;;s17;s18;;s9;s10s17s18;s15s22;s16;d15;d16;s19s20;s25;s11s21;s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;s25;s29;/rC:-4.9748,.891,0;-4.1116,.386,0;1.735,-1.995,0;1.735,-3.0002,0;0,-3.0002,0;-4.9836,-1.1141,0;-5.8467,.391,0;0,-1.995,0;-4.1116,-.614,0;.8675,-1.4975,0;-5.8556,-.6141,0;.8675,-3.5079,0;-6.7098,.896,0;-6.704,1.896,0;-1.5143,-1.1178,0;-7.5671,2.4011,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.726,-2.1116,0;-3.2463,-1.1153,0;.8675,-.4975,0;-2.381,-1.6165,0;-7.5612,3.401,0;-1.5128,-.1178,0;-8.436,1.9061,0;.8675,1.5129,0;-8.4243,3.9061,0;-6.7231,-1.1116,0;.8675,-4.5079,0;-4.9726,1.391,0;-3.6779,.6347,0;2.1677,-1.7444,0;2.1688,-3.2489,0;-.4337,-3.2489,0;-4.9836,-1.6141,0;-7.1443,.6486,0;-6.2695,2.1435,0;-.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;-6.226,-2.1131,0;-7.226,-2.1102,0;-6.7274,-2.6116,0;-2.9957,-.6826,0;-3.4969,-1.5479,0;-2.3817,-2.1165,0;-7.1267,3.6485,0;-8.4214,4.4061,0;

Duplicates CHEMBL5186916_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186916_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186916_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186916_t0.sdf

Formula	C₂₂H₂₄FN₃O₅
MW	429.45
InChIKey	KILJNIZRUXXCKT-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	2.9663
PSA	100.13
MR	114.731
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.4717
PM7_Total_Energy_ev	-5524.20547
PM7_Electronic_Energy_ev	-46334.88802
PM7_Dipole_Debye	4.09534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.534
PM7_LUMO_Energy_ev	-0.933
PM7_COSMO_Area_square_ang	408.34
PM7_COSMO_Volue_cubic_ang	507.92
PM7_Electron_Affinity_ev	0.933
PM7_Ionization_Energy_ev	8.534
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-4.7335
PM7_Electronigativity_ev	4.7335
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	2.9477729575055913
OPENEYE_Name	5-fluoro-~{N}-[[4-[(~{E})-3-(hydroxyamino)-3-oxo-prop-1-enyl]-3-methoxy-phenyl]methyl]-2-morpholino-benzamide
SMILES	c1cc(cc(c1C=CC(=O)NO)OC)CNC(=O)c2cc(ccc2N3CCOCC3)F
Canonical_SMILES	ONC(=O)/C=C/c1ccc(cc1OC)CNC(=O)c1cc(F)ccc1N1CCOCC1
InChI	1/C22H24FN3O5/c1-30-20-12-15(2-3-16(20)4-7-21(27)25-29)14-24-22(28)18-13-17(23)5-6-19(18)26-8-10-31-11-9-26/h2-7,12-13,29H,8-11,14H2,1H3,(H,24,28)(H,25,27)/f/h24-25H
InChI_3D	1S/C22H24FN3O5/c1-30-20-12-15(2-3-16(20)4-7-21(27)25-29)14-24-22(28)18-13-17(23)5-6-19(18)26-8-10-31-11-9-26/h2-7,12-13,29H,8-11,14H2,1H3,(H,24,28)(H,25,27)/b7-4+
AuxInfo	1/1/N:21,2,1,13,4,3,14,17,18,19,20,6,5,22,9,7,12,8,10,11,16,15,31,24,25,23,27,26,29,30,28/E:(8,9)(10,11)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;;s1;s5;s2d6;s3d8;s6d7;s4d5;s7;w13;s8;s14;;;s17;s18;;s9;s10s17s18;s15s22;s16;d15;d16;s19s20;s25;s11s21;s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s24;s25;s29;/rC:-4.9748,.891,0;-4.1116,.386,0;1.735,-1.995,0;1.735,-3.0002,0;0,-3.0002,0;-4.9836,-1.1141,0;-5.8467,.391,0;0,-1.995,0;-4.1116,-.614,0;.8675,-1.4975,0;-5.8556,-.6141,0;.8675,-3.5079,0;-6.7098,.896,0;-6.704,1.896,0;-1.5143,-1.1178,0;-7.5671,2.4011,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-6.726,-2.1116,0;-3.2463,-1.1153,0;.8675,-.4975,0;-2.381,-1.6165,0;-7.5612,3.401,0;-1.5128,-.1178,0;-8.436,1.9061,0;.8675,1.5129,0;-8.4243,3.9061,0;-6.7231,-1.1116,0;.8675,-4.5079,0;-4.9726,1.391,0;-3.6779,.6347,0;2.1677,-1.7444,0;2.1688,-3.2489,0;-.4337,-3.2489,0;-4.9836,-1.6141,0;-7.1443,.6486,0;-6.2695,2.1435,0;-.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;-6.226,-2.1131,0;-7.226,-2.1102,0;-6.7274,-2.6116,0;-2.9957,-.6826,0;-3.4969,-1.5479,0;-2.3817,-2.1165,0;-7.1267,3.6485,0;-8.4214,4.4061,0;
Duplicates	CHEMBL5186916_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186916_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186916_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186916_t0.sdf