CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186345_t1 (2528195)

Formula C₂₁H₂₂FN₃O₅

MW 415.42

InChIKey NUXQZIQTSJOOCB-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 2.9794

PSA 108.3

MR 111.151

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.17783

PM7_Total_Energy_ev -5374.04025

PM7_Electronic_Energy_ev -44366.56962

PM7_Dipole_Debye 2.94095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -1.901

PM7_COSMO_Area_square_ang 387.06

PM7_COSMO_Volue_cubic_ang 491.95

PM7_Electron_Affinity_ev 1.901

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 6.604

PM7_Global_Hardness_ev 3.302

PM7_Global_Softness_ev 0.30284675953967294

PM7_Chemical_Potential_ev -5.203

PM7_Electronigativity_ev 5.203

PM7_Back_Donation_Energy_ev -0.8255

PM7_Electrophilicity_ev 4.099213961235614

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

SMILES c1cc(c(cc1CNC(=O)c2cc(ccc2N3CCOCC3)F)CCC(=O)N=O)O

Canonical_SMILES O=NC(=O)CCc1cc(CNC(=O)c2cc(F)ccc2N2CCOCC2)ccc1O

InChI 1/C21H22FN3O5/c22-16-3-4-18(25-7-9-30-10-8-25)17(12-16)21(28)23-13-14-1-5-19(26)15(11-14)2-6-20(27)24-29/h1,3-5,11-12,26H,2,6-10,13H2,(H,23,28)/f/h23H

InChI_3D 1S/C21H22FN3O5/c22-16-3-4-18(25-7-9-30-10-8-25)17(12-16)21(28)23-13-14-1-5-19(26)15(11-14)2-6-20(27)24-29/h1,3-5,11-12,26H,2,6-10,13H2,(H,23,28)

AuxInfo 1/1/N:1,13,4,2,3,14,17,18,19,20,5,6,21,9,7,12,8,10,11,16,15,30,23,24,22,28,26,25,29,27/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d5;s2d8;s3d7;s4d6;s7;s13;s8;s14;;;s17;s18;s9;s10s17s18;s15s21;s16;d15;d16;s19s20;s11;d24;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s28;/rC:-4.9769,-1.1153,0;1.735,-1.995,0;-5.8467,-.6114,0;1.735,-3.0002,0;-4.1073,.386,0;0,-3.0002,0;-4.9771,.8898,0;0,-1.995,0;-4.1116,-.614,0;.8675,-1.4975,0;-5.8512,.3937,0;.8675,-3.5079,0;-4.9727,1.8898,0;-4.9683,2.8898,0;-1.5143,-1.1178,0;-4.9639,3.8898,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.2463,-1.1153,0;.8675,-.4975,0;-2.381,-1.6165,0;-5.8277,4.3936,0;-1.5128,-.1178,0;-4.0956,4.386,0;.8675,1.5129,0;-6.7165,.8949,0;-5.8233,5.3936,0;.8675,-4.5079,0;-4.9769,-1.6153,0;2.1677,-1.7444,0;-6.2794,-.8621,0;2.1688,-3.2489,0;-3.6735,.6347,0;-.4337,-3.2489,0;-5.4727,1.892,0;-4.4727,1.8876,0;-5.4683,2.892,0;-4.4683,2.8876,0;-.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;-2.9957,-.6826,0;-3.4969,-1.5479,0;-2.3817,-2.1165,0;-7.1499,.6456,0;

Duplicates CHEMBL5186345_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186345_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186345_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186345_t1.sdf

Formula	C₂₁H₂₂FN₃O₅
MW	415.42
InChIKey	NUXQZIQTSJOOCB-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	2.9794
PSA	108.3
MR	111.151
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.17783
PM7_Total_Energy_ev	-5374.04025
PM7_Electronic_Energy_ev	-44366.56962
PM7_Dipole_Debye	2.94095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-1.901
PM7_COSMO_Area_square_ang	387.06
PM7_COSMO_Volue_cubic_ang	491.95
PM7_Electron_Affinity_ev	1.901
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	6.604
PM7_Global_Hardness_ev	3.302
PM7_Global_Softness_ev	0.30284675953967294
PM7_Chemical_Potential_ev	-5.203
PM7_Electronigativity_ev	5.203
PM7_Back_Donation_Energy_ev	-0.8255
PM7_Electrophilicity_ev	4.099213961235614
OPENEYE_Name	5-fluoro-~{N}-[[4-hydroxy-3-(3-nitroso-3-oxo-propyl)phenyl]methyl]-2-morpholino-benzamide
SMILES	c1cc(c(cc1CNC(=O)c2cc(ccc2N3CCOCC3)F)CCC(=O)N=O)O
Canonical_SMILES	O=NC(=O)CCc1cc(CNC(=O)c2cc(F)ccc2N2CCOCC2)ccc1O
InChI	1/C21H22FN3O5/c22-16-3-4-18(25-7-9-30-10-8-25)17(12-16)21(28)23-13-14-1-5-19(26)15(11-14)2-6-20(27)24-29/h1,3-5,11-12,26H,2,6-10,13H2,(H,23,28)/f/h23H
InChI_3D	1S/C21H22FN3O5/c22-16-3-4-18(25-7-9-30-10-8-25)17(12-16)21(28)23-13-14-1-5-19(26)15(11-14)2-6-20(27)24-29/h1,3-5,11-12,26H,2,6-10,13H2,(H,23,28)
AuxInfo	1/1/N:1,13,4,2,3,14,17,18,19,20,5,6,21,9,7,12,8,10,11,16,15,30,23,24,22,28,26,25,29,27/E:(7,8)(9,10)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCNNNOOOOOFHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s6;s1d5;s2d8;s3d7;s4d6;s7;s13;s8;s14;;;s17;s18;s9;s10s17s18;s15s21;s16;d15;d16;s19s20;s11;d24;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s23;s28;/rC:-4.9769,-1.1153,0;1.735,-1.995,0;-5.8467,-.6114,0;1.735,-3.0002,0;-4.1073,.386,0;0,-3.0002,0;-4.9771,.8898,0;0,-1.995,0;-4.1116,-.614,0;.8675,-1.4975,0;-5.8512,.3937,0;.8675,-3.5079,0;-4.9727,1.8898,0;-4.9683,2.8898,0;-1.5143,-1.1178,0;-4.9639,3.8898,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.2463,-1.1153,0;.8675,-.4975,0;-2.381,-1.6165,0;-5.8277,4.3936,0;-1.5128,-.1178,0;-4.0956,4.386,0;.8675,1.5129,0;-6.7165,.8949,0;-5.8233,5.3936,0;.8675,-4.5079,0;-4.9769,-1.6153,0;2.1677,-1.7444,0;-6.2794,-.8621,0;2.1688,-3.2489,0;-3.6735,.6347,0;-.4337,-3.2489,0;-5.4727,1.892,0;-4.4727,1.8876,0;-5.4683,2.892,0;-4.4683,2.8876,0;-.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;-2.9957,-.6826,0;-3.4969,-1.5479,0;-2.3817,-2.1165,0;-7.1499,.6456,0;
Duplicates	CHEMBL5186345_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186345_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186345_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186250-0005186499/CHEMBL5186345_t1.sdf