CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186916_t1 (2528796)

Formula C₂₂H₂₄FN₃O₅

MW 429.45

InChIKey NTUIYNXBWWQRMN-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 -123.14361

PM7_Total_Energy_ev -5523.5974

PM7_Electronic_Energy_ev -46284.60221

PM7_Dipole_Debye 4.08125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.43

PM7_LUMO_Energy_ev -1.738

PM7_COSMO_Area_square_ang 416.13

PM7_COSMO_Volue_cubic_ang 507.67

PM7_Electron_Affinity_ev 1.738

PM7_Ionization_Energy_ev 8.43

PM7_Energy_Gap_ev 6.692

PM7_Global_Hardness_ev 3.346

PM7_Global_Softness_ev 0.2988643156007173

PM7_Chemical_Potential_ev -5.084

PM7_Electronigativity_ev 5.084

PM7_Back_Donation_Energy_ev -0.8365

PM7_Electrophilicity_ev 3.8623813508667064

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

SMILES c1cc(cc(c1CCC(=O)N=O)OC)CNC(=O)c2cc(ccc2N3CCOCC3)F

Canonical_SMILES O=NC(=O)CCc1ccc(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/h2-3,5-6,12-13H,4,7-11,14H2,1H3,(H,24,28)/f/h24H

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/h2-3,5-6,12-13H,4,7-11,14H2,1H3,(H,24,28)

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;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:-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;-7.5729,1.4011,0;-1.5143,-1.1178,0;-8.436,1.9061,0;;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;-8.4301,2.9061,0;-1.5128,-.1178,0;-9.3049,1.4112,0;.8675,1.5129,0;-9.2932,3.4112,0;-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;-6.4573,1.3276,0;-6.9624,.4645,0;-7.3204,1.8326,0;-7.8254,.9695,0;-.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;

Duplicates CHEMBL5186916_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186916_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186916_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186916_t1.sdf

Formula	C₂₂H₂₄FN₃O₅
MW	429.45
InChIKey	NTUIYNXBWWQRMN-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	-123.14361
PM7_Total_Energy_ev	-5523.5974
PM7_Electronic_Energy_ev	-46284.60221
PM7_Dipole_Debye	4.08125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.43
PM7_LUMO_Energy_ev	-1.738
PM7_COSMO_Area_square_ang	416.13
PM7_COSMO_Volue_cubic_ang	507.67
PM7_Electron_Affinity_ev	1.738
PM7_Ionization_Energy_ev	8.43
PM7_Energy_Gap_ev	6.692
PM7_Global_Hardness_ev	3.346
PM7_Global_Softness_ev	0.2988643156007173
PM7_Chemical_Potential_ev	-5.084
PM7_Electronigativity_ev	5.084
PM7_Back_Donation_Energy_ev	-0.8365
PM7_Electrophilicity_ev	3.8623813508667064
OPENEYE_Name	5-fluoro-~{N}-[[3-methoxy-4-(3-nitroso-3-oxo-propyl)phenyl]methyl]-2-morpholino-benzamide
SMILES	c1cc(cc(c1CCC(=O)N=O)OC)CNC(=O)c2cc(ccc2N3CCOCC3)F
Canonical_SMILES	O=NC(=O)CCc1ccc(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/h2-3,5-6,12-13H,4,7-11,14H2,1H3,(H,24,28)/f/h24H
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/h2-3,5-6,12-13H,4,7-11,14H2,1H3,(H,24,28)
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;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:-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;-7.5729,1.4011,0;-1.5143,-1.1178,0;-8.436,1.9061,0;;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;-8.4301,2.9061,0;-1.5128,-.1178,0;-9.3049,1.4112,0;.8675,1.5129,0;-9.2932,3.4112,0;-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;-6.4573,1.3276,0;-6.9624,.4645,0;-7.3204,1.8326,0;-7.8254,.9695,0;-.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;
Duplicates	CHEMBL5186916_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186916_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186916_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186916_t1.sdf