CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100055 (57)

Formula C₂₁H₂₄FN₃O₄S

MW 433.5

InChIKey KJNILQQJJFDSBE-ORKIEBPJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 3.432

PSA 132.83

MR 111.856

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.7865

PM7_Total_Energy_ev -5284.82971

PM7_Electronic_Energy_ev -42804.06463

PM7_Dipole_Debye 2.99674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.813

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 414.33

PM7_COSMO_Volue_cubic_ang 521.28

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 8.813

PM7_Energy_Gap_ev 8.149

PM7_Global_Hardness_ev 4.0745

PM7_Global_Softness_ev 0.24542888697999754

PM7_Chemical_Potential_ev -4.7385

PM7_Electronigativity_ev 4.7385

PM7_Back_Donation_Energy_ev -1.018625

PM7_Electrophilicity_ev 2.7553543072769666

OPENEYE_Name ~{N}-[(1~{R})-2-(benzylamino)-1-[[4-(hydroxyamino)-4-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]-4-fluoro-benzamide

SMILES c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)c2ccc(cc2)F

Canonical_SMILES ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)c1ccc(cc1)F

InChI 1/C21H24FN3O4S/c22-17-10-8-16(9-11-17)20(27)24-18(14-30-12-4-7-19(26)25-29)21(28)23-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18,29H,4,7,12-14H2,(H,23,28)(H,24,27)(H,25,26)/f/h23-25H

InChI_3D 1S/C21H24FN3O4S/c22-17-10-8-16(9-11-17)20(27)24-18(14-30-12-4-7-19(26)25-29)21(28)23-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18,29H,4,7,12-14H2,(H,23,28)(H,24,27)(H,25,26)/t18-/m0/s1

AuxInfo 1/1/N:1,2,3,18,6,7,17,4,5,8,9,19,16,20,11,10,12,21,14,13,15,29,23,22,24,26,25,27,28,30/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s11;s14;s17;s18;;s15s20;s13s21;s15s16;s14;d13;d14;d15;s24;s12;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.8635,7.2439,0;-3.8635,5.5089,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8687,7.2439,0;-4.8687,5.5089,0;-3.366,6.3764,0;0,2.0104,0;-5.3764,6.3764,0;-2.366,6.3764,0;-.866,11.5104,0;-.866,4.5104,0;0,3.0104,0;-.866,10.5104,0;-.866,9.5104,0;-.866,8.5104,0;-.866,6.5104,0;-.866,5.5104,0;-1.866,5.5104,0;0,4.0104,0;-1.7321,12.0104,0;-1.866,7.2425,0;0,12.0104,0;-1.7321,4.0104,0;-1.7321,13.0104,0;-6.3764,6.3764,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.6129,7.6766,0;-3.6129,5.0763,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1174,7.6777,0;-5.1174,5.0752,0;-.5,3.0104,0;.5,3.0104,0;-.366,10.5104,0;-1.366,10.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,5.5104,0;-2.116,5.0774,0;.433,4.2604,0;-2.1651,11.7604,0;-2.1651,13.2604,0;

Duplicates CHEMBL100055

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100055.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100055.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100055.sdf

Formula	C₂₁H₂₄FN₃O₄S
MW	433.5
InChIKey	KJNILQQJJFDSBE-ORKIEBPJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	3.432
PSA	132.83
MR	111.856
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.7865
PM7_Total_Energy_ev	-5284.82971
PM7_Electronic_Energy_ev	-42804.06463
PM7_Dipole_Debye	2.99674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.813
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	414.33
PM7_COSMO_Volue_cubic_ang	521.28
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	8.813
PM7_Energy_Gap_ev	8.149
PM7_Global_Hardness_ev	4.0745
PM7_Global_Softness_ev	0.24542888697999754
PM7_Chemical_Potential_ev	-4.7385
PM7_Electronigativity_ev	4.7385
PM7_Back_Donation_Energy_ev	-1.018625
PM7_Electrophilicity_ev	2.7553543072769666
OPENEYE_Name	~{N}-[(1~{R})-2-(benzylamino)-1-[[4-(hydroxyamino)-4-oxo-butyl]sulfanylmethyl]-2-oxo-ethyl]-4-fluoro-benzamide
SMILES	c1ccc(cc1)CNC(=O)C(CSCCCC(=O)NO)NC(=O)c2ccc(cc2)F
Canonical_SMILES	ONC(=O)CCCSC[C@@H](C(=O)NCc1ccccc1)NC(=O)c1ccc(cc1)F
InChI	1/C21H24FN3O4S/c22-17-10-8-16(9-11-17)20(27)24-18(14-30-12-4-7-19(26)25-29)21(28)23-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18,29H,4,7,12-14H2,(H,23,28)(H,24,27)(H,25,26)/f/h23-25H
InChI_3D	1S/C21H24FN3O4S/c22-17-10-8-16(9-11-17)20(27)24-18(14-30-12-4-7-19(26)25-29)21(28)23-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,18,29H,4,7,12-14H2,(H,23,28)(H,24,27)(H,25,26)/t18-/m0/s1
AuxInfo	1/1/N:1,2,3,18,6,7,17,4,5,8,9,19,16,20,11,10,12,21,14,13,15,29,23,22,24,26,25,27,28,30/E:(2,3)(5,6)(8,9)(10,11)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCNNNOOOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s11;s14;s17;s18;;s15s20;s13s21;s15s16;s14;d13;d14;d15;s24;s12;s19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.8635,7.2439,0;-3.8635,5.5089,0;-.8675,1.5027,0;.8675,1.5027,0;-4.8687,7.2439,0;-4.8687,5.5089,0;-3.366,6.3764,0;0,2.0104,0;-5.3764,6.3764,0;-2.366,6.3764,0;-.866,11.5104,0;-.866,4.5104,0;0,3.0104,0;-.866,10.5104,0;-.866,9.5104,0;-.866,8.5104,0;-.866,6.5104,0;-.866,5.5104,0;-1.866,5.5104,0;0,4.0104,0;-1.7321,12.0104,0;-1.866,7.2425,0;0,12.0104,0;-1.7321,4.0104,0;-1.7321,13.0104,0;-6.3764,6.3764,0;-.866,7.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.6129,7.6766,0;-3.6129,5.0763,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.1174,7.6777,0;-5.1174,5.0752,0;-.5,3.0104,0;.5,3.0104,0;-.366,10.5104,0;-1.366,10.5104,0;-.366,9.5104,0;-1.366,9.5104,0;-.366,8.5104,0;-1.366,8.5104,0;-1.366,6.5104,0;-.366,6.5104,0;-.366,5.5104,0;-2.116,5.0774,0;.433,4.2604,0;-2.1651,11.7604,0;-2.1651,13.2604,0;
Duplicates	CHEMBL100055
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100055.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100055.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100055.sdf