CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07377_p7 (6814)

Formula C₁₅H₂₃ClN₃O₃S

MW 360.88

InChIKey BYBVYIPUGPZRSX-HIWGGQDXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 1.3859

PSA 131.37

MR 93.8168

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.11742

PM7_Total_Energy_ev -4034.73841

PM7_Electronic_Energy_ev -30012.76327

PM7_Dipole_Debye 3.17514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.079

PM7_LUMO_Energy_ev -3.909

PM7_COSMO_Area_square_ang 376.58

PM7_COSMO_Volue_cubic_ang 423.51

PM7_Electron_Affinity_ev 3.909

PM7_Ionization_Energy_ev 11.079

PM7_Energy_Gap_ev 7.17

PM7_Global_Hardness_ev 3.585

PM7_Global_Softness_ev 0.2789400278940028

PM7_Chemical_Potential_ev -7.494

PM7_Electronigativity_ev 7.494

PM7_Back_Donation_Energy_ev -0.89625

PM7_Electrophilicity_ev 7.832641004184101

OPENEYE_Name [(1~{R},2~{S})-3-[2-(3-chlorobenzoyl)hydrazino]-2-hydroxy-1-(2-isopropylsulfanylethyl)-3-oxo-propyl]ammonium

SMILES c1cc(cc(c1)Cl)C(=O)NNC(=O)C(C(CCSC(C)C)[NH3+])O

Canonical_SMILES CC(SCC[C@H]([C@@H](C(=O)NNC(=O)c1cccc(c1)Cl)O)[NH3+])C

InChI 1/C15H22ClN3O3S/c1-9(2)23-7-6-12(17)13(20)15(22)19-18-14(21)10-4-3-5-11(16)8-10/h3-5,8-9,12-13,20H,6-7,17H2,1-2H3,(H,18,21)(H,19,22)/p+1/fC15H23ClN3O3S/h17-19H/q+1

InChI_3D 1S/C15H22ClN3O3S/c1-9(2)23-7-6-12(17)13(20)15(22)19-18-14(21)10-4-3-5-11(16)8-10/h3-5,8-9,12-13,20H,6-7,17H2,1-2H3,(H,18,21)(H,19,22)/p+1/t12-,13+/m1/s1

AuxInfo 1/1/N:9,10,1,2,3,11,12,4,15,5,6,14,13,7,8,23,16,17,18,21,19,20,22/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCN+NNOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;s11;s8;s11s13;s9s10;s14;s7;s8s17;d7;d8;s13;s12s15;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s18;s21;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;3.4677,1.9937,0;4.4765,7.9923,0;2.4765,7.9952,0;3.4721,4.9937,0;3.4736,5.9937,0;3.4692,2.9937,0;3.4707,3.9937,0;3.4765,7.9937,0;2.4707,3.9952,0;2.5995,.495,0;2.601,1.495,0;1.7313,-1.0038,0;4.333,1.4925,0;4.4692,2.9923,0;3.475,6.9937,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4772,8.4923,0;4.4757,7.4923,0;4.9765,7.9915,0;2.4757,7.4952,0;2.4772,8.4952,0;1.9765,7.9959,0;2.9721,4.9945,0;3.9721,4.993,0;2.9736,5.9945,0;3.9736,5.993,0;2.9692,2.9945,0;3.9706,3.993,0;3.4772,8.4937,0;2.4714,4.4952,0;2.4699,3.4952,0;3.0322,.2444,0;2.1683,1.7456,0;4.7186,2.5589,0;1.9707,3.9959,0;

Duplicates DB07377_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07377_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07377_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07377_p7.sdf

Formula	C₁₅H₂₃ClN₃O₃S
MW	360.88
InChIKey	BYBVYIPUGPZRSX-HIWGGQDXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	1.3859
PSA	131.37
MR	93.8168
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.11742
PM7_Total_Energy_ev	-4034.73841
PM7_Electronic_Energy_ev	-30012.76327
PM7_Dipole_Debye	3.17514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.079
PM7_LUMO_Energy_ev	-3.909
PM7_COSMO_Area_square_ang	376.58
PM7_COSMO_Volue_cubic_ang	423.51
PM7_Electron_Affinity_ev	3.909
PM7_Ionization_Energy_ev	11.079
PM7_Energy_Gap_ev	7.17
PM7_Global_Hardness_ev	3.585
PM7_Global_Softness_ev	0.2789400278940028
PM7_Chemical_Potential_ev	-7.494
PM7_Electronigativity_ev	7.494
PM7_Back_Donation_Energy_ev	-0.89625
PM7_Electrophilicity_ev	7.832641004184101
OPENEYE_Name	[(1~{R},2~{S})-3-[2-(3-chlorobenzoyl)hydrazino]-2-hydroxy-1-(2-isopropylsulfanylethyl)-3-oxo-propyl]ammonium
SMILES	c1cc(cc(c1)Cl)C(=O)NNC(=O)C(C(CCSC(C)C)[NH3+])O
Canonical_SMILES	CC(SCC[C@H]([C@@H](C(=O)NNC(=O)c1cccc(c1)Cl)O)[NH3+])C
InChI	1/C15H22ClN3O3S/c1-9(2)23-7-6-12(17)13(20)15(22)19-18-14(21)10-4-3-5-11(16)8-10/h3-5,8-9,12-13,20H,6-7,17H2,1-2H3,(H,18,21)(H,19,22)/p+1/fC15H23ClN3O3S/h17-19H/q+1
InChI_3D	1S/C15H22ClN3O3S/c1-9(2)23-7-6-12(17)13(20)15(22)19-18-14(21)10-4-3-5-11(16)8-10/h3-5,8-9,12-13,20H,6-7,17H2,1-2H3,(H,18,21)(H,19,22)/p+1/t12-,13+/m1/s1
AuxInfo	1/1/N:9,10,1,2,3,11,12,4,15,5,6,14,13,7,8,23,16,17,18,21,19,20,22/E:(1,2)/F:m/E:m/rA:46cCCCCCCCCCCCCCCCN+NNOOOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;;;;s11;s8;s11s13;s9s10;s14;s7;s8s17;d7;d8;s13;s12s15;s6;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s16;s17;s18;s21;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7328,-.0038,0;3.4677,1.9937,0;4.4765,7.9923,0;2.4765,7.9952,0;3.4721,4.9937,0;3.4736,5.9937,0;3.4692,2.9937,0;3.4707,3.9937,0;3.4765,7.9937,0;2.4707,3.9952,0;2.5995,.495,0;2.601,1.495,0;1.7313,-1.0038,0;4.333,1.4925,0;4.4692,2.9923,0;3.475,6.9937,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.4772,8.4923,0;4.4757,7.4923,0;4.9765,7.9915,0;2.4757,7.4952,0;2.4772,8.4952,0;1.9765,7.9959,0;2.9721,4.9945,0;3.9721,4.993,0;2.9736,5.9945,0;3.9736,5.993,0;2.9692,2.9945,0;3.9706,3.993,0;3.4772,8.4937,0;2.4714,4.4952,0;2.4699,3.4952,0;3.0322,.2444,0;2.1683,1.7456,0;4.7186,2.5589,0;1.9707,3.9959,0;
Duplicates	DB07377_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07377_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07377_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07377_p7.sdf