CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11961 (9684)

Formula C₁₅H₁₉ClN₄O₅S

MW 402.85

InChIKey SFJFBTPHDHUUPU-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 2.1824

PSA 126.08

MR 104.809

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.36664

PM7_Total_Energy_ev -4764.0086

PM7_Electronic_Energy_ev -36384.99456

PM7_Dipole_Debye 7.14051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.801

PM7_LUMO_Energy_ev -0.842

PM7_COSMO_Area_square_ang 370.39

PM7_COSMO_Volue_cubic_ang 429.3

PM7_Electron_Affinity_ev 0.842

PM7_Ionization_Energy_ev 9.801

PM7_Energy_Gap_ev 8.959

PM7_Global_Hardness_ev 4.4795

PM7_Global_Softness_ev 0.22323920080366114

PM7_Chemical_Potential_ev -5.3215

PM7_Electronigativity_ev 5.3215

PM7_Back_Donation_Energy_ev -1.119875

PM7_Electrophilicity_ev 3.1608842783792834

OPENEYE_Name (5~{S})-5-[[4-[(5-chloro-2-pyridyl)oxy]-1-piperidyl]sulfonylmethyl]-5-methyl-imidazolidine-2,4-dione

SMILES c1cc(ncc1Cl)OC2CCN(CC2)S(=O)(=O)CC3(C(=O)NC(=O)N3)C

Canonical_SMILES O=C1NC(=O)[C@@](N1)(C)CS(=O)(=O)N1CC[C@H](CC1)Oc1ccc(cn1)Cl

InChI 1/C15H19ClN4O5S/c1-15(13(21)18-14(22)19-15)9-26(23,24)20-6-4-11(5-7-20)25-12-3-2-10(16)8-17-12/h2-3,8,11H,4-7,9H2,1H3,(H2,18,19,21,22)/f/h18-19H

InChI_3D 1S/C15H19ClN4O5S/c1-15(13(21)18-14(22)19-15)9-26(23,24)20-6-4-11(5-7-20)25-12-3-2-10(16)8-17-12/h2-3,8,11H,4-7,9H2,1H3,(H2,18,19,21,22)/t15-/m1/s1

AuxInfo 1/1/N:14,1,2,8,9,10,11,3,15,4,12,5,6,7,13,26,16,17,18,19,20,21,22,23,24,25/E:(4,5)(6,7)(23,24)/F:m/E:m/CRV:26.6/rA:45cCCCCCCCCCCCCCCCNNNNOOOOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;s8;s9;s8s9;s6;s13;s13;s3d5;s6s7;s7s13;s10s11;d6;d7;;;s5s12;s15s19d22d23;s4;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-6.2434,8.7664,0;-4.9028,9.6793,0;-1.3973,4.6895,0;-2.7241,3.5717,0;-2.0449,5.4583,0;-3.3718,4.3404,0;-1.7402,3.7501,0;-5.4516,8.1555,0;-6.1434,7.4334,0;-4.3241,6.8172,0;0,2.0104,0;-5.904,9.7086,0;-4.6223,8.7148,0;-3.0355,5.2876,0;-7.2033,8.4863,0;-4.2909,10.4702,0;-4.4445,5.4081,0;-2.915,6.6967,0;-1.735,2.0001,0;-3.6798,6.0524,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-.9642,4.4396,0;-1.0763,5.0729,0;-3.1564,3.3204,0;-2.5513,3.1025,0;-1.6119,5.7083,0;-2.215,5.9285,0;-3.8063,4.5879,0;-3.6917,3.9561,0;-1.2477,3.6638,0;-6.5044,7.7793,0;-5.7823,7.0875,0;-6.4893,7.0723,0;-4.7065,6.495,0;-3.9417,7.1393,0;-6.1855,10.1218,0;-4.1522,8.5447,0;

Duplicates DB11961

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11961.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11961.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11961.sdf

Formula	C₁₅H₁₉ClN₄O₅S
MW	402.85
InChIKey	SFJFBTPHDHUUPU-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	2.1824
PSA	126.08
MR	104.809
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.36664
PM7_Total_Energy_ev	-4764.0086
PM7_Electronic_Energy_ev	-36384.99456
PM7_Dipole_Debye	7.14051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.801
PM7_LUMO_Energy_ev	-0.842
PM7_COSMO_Area_square_ang	370.39
PM7_COSMO_Volue_cubic_ang	429.3
PM7_Electron_Affinity_ev	0.842
PM7_Ionization_Energy_ev	9.801
PM7_Energy_Gap_ev	8.959
PM7_Global_Hardness_ev	4.4795
PM7_Global_Softness_ev	0.22323920080366114
PM7_Chemical_Potential_ev	-5.3215
PM7_Electronigativity_ev	5.3215
PM7_Back_Donation_Energy_ev	-1.119875
PM7_Electrophilicity_ev	3.1608842783792834
OPENEYE_Name	(5~{S})-5-[[4-[(5-chloro-2-pyridyl)oxy]-1-piperidyl]sulfonylmethyl]-5-methyl-imidazolidine-2,4-dione
SMILES	c1cc(ncc1Cl)OC2CCN(CC2)S(=O)(=O)CC3(C(=O)NC(=O)N3)C
Canonical_SMILES	O=C1NC(=O)[C@@](N1)(C)CS(=O)(=O)N1CC[C@H](CC1)Oc1ccc(cn1)Cl
InChI	1/C15H19ClN4O5S/c1-15(13(21)18-14(22)19-15)9-26(23,24)20-6-4-11(5-7-20)25-12-3-2-10(16)8-17-12/h2-3,8,11H,4-7,9H2,1H3,(H2,18,19,21,22)/f/h18-19H
InChI_3D	1S/C15H19ClN4O5S/c1-15(13(21)18-14(22)19-15)9-26(23,24)20-6-4-11(5-7-20)25-12-3-2-10(16)8-17-12/h2-3,8,11H,4-7,9H2,1H3,(H2,18,19,21,22)/t15-/m1/s1
AuxInfo	1/1/N:14,1,2,8,9,10,11,3,15,4,12,5,6,7,13,26,16,17,18,19,20,21,22,23,24,25/E:(4,5)(6,7)(23,24)/F:m/E:m/CRV:26.6/rA:45cCCCCCCCCCCCCCCCNNNNOOOOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;;;;;s8;s9;s8s9;s6;s13;s13;s3d5;s6s7;s7s13;s10s11;d6;d7;;;s5s12;s15s19d22d23;s4;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s17;s18;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;-6.2434,8.7664,0;-4.9028,9.6793,0;-1.3973,4.6895,0;-2.7241,3.5717,0;-2.0449,5.4583,0;-3.3718,4.3404,0;-1.7402,3.7501,0;-5.4516,8.1555,0;-6.1434,7.4334,0;-4.3241,6.8172,0;0,2.0104,0;-5.904,9.7086,0;-4.6223,8.7148,0;-3.0355,5.2876,0;-7.2033,8.4863,0;-4.2909,10.4702,0;-4.4445,5.4081,0;-2.915,6.6967,0;-1.735,2.0001,0;-3.6798,6.0524,0;1.7328,-.0038,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;-.9642,4.4396,0;-1.0763,5.0729,0;-3.1564,3.3204,0;-2.5513,3.1025,0;-1.6119,5.7083,0;-2.215,5.9285,0;-3.8063,4.5879,0;-3.6917,3.9561,0;-1.2477,3.6638,0;-6.5044,7.7793,0;-5.7823,7.0875,0;-6.4893,7.0723,0;-4.7065,6.495,0;-3.9417,7.1393,0;-6.1855,10.1218,0;-4.1522,8.5447,0;
Duplicates	DB11961
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11961.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11961.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11961.sdf