CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07377_p0 (6813)

Formula C₁₅H₂₂ClN₃O₃S

MW 359.87

InChIKey BYBVYIPUGPZRSX-VEWCPZSHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.803

PSA 129.75

MR 92.5591

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.56786

PM7_Total_Energy_ev -4027.45912

PM7_Electronic_Energy_ev -28683.96193

PM7_Dipole_Debye 3.8445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.941

PM7_COSMO_Area_square_ang 387.65

PM7_COSMO_Volue_cubic_ang 423.93

PM7_Electron_Affinity_ev 0.941

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -4.816

PM7_Electronigativity_ev 4.816

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 2.992755612903226

OPENEYE_Name ~{N}'-[(2~{S},3~{R})-3-amino-2-hydroxy-5-isopropylsulfanyl-pentanoyl]-3-chloro-benzohydrazide

SMILES c1cc(cc(c1)Cl)C(=O)NNC(=O)C(C(CCSC(C)C)N)O

Canonical_SMILES CC(SCC[C@H]([C@@H](C(=O)NNC(=O)c1cccc(c1)Cl)O)N)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)/f/h18-19H

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)/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:45cCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.4706,3.9923,0;2.5995,.495,0;2.601,1.495,0;1.7313,-1.0038,0;4.333,1.4925,0;2.4692,2.9952,0;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;3.9721,4.993,0;2.9721,4.9945,0;2.9736,5.9945,0;3.9736,5.993,0;3.9692,2.993,0;2.9707,3.9945,0;3.4772,8.4937,0;4.7213,4.4249,0;4.72,3.5589,0;3.0322,.2444,0;2.1683,1.7456,0;2.2198,3.4286,0;

Duplicates DB07377_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07377_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07377_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07377_p0.sdf

Formula	C₁₅H₂₂ClN₃O₃S
MW	359.87
InChIKey	BYBVYIPUGPZRSX-VEWCPZSHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.803
PSA	129.75
MR	92.5591
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.56786
PM7_Total_Energy_ev	-4027.45912
PM7_Electronic_Energy_ev	-28683.96193
PM7_Dipole_Debye	3.8445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.941
PM7_COSMO_Area_square_ang	387.65
PM7_COSMO_Volue_cubic_ang	423.93
PM7_Electron_Affinity_ev	0.941
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-4.816
PM7_Electronigativity_ev	4.816
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	2.992755612903226
OPENEYE_Name	~{N}'-[(2~{S},3~{R})-3-amino-2-hydroxy-5-isopropylsulfanyl-pentanoyl]-3-chloro-benzohydrazide
SMILES	c1cc(cc(c1)Cl)C(=O)NNC(=O)C(C(CCSC(C)C)N)O
Canonical_SMILES	CC(SCC[C@H]([C@@H](C(=O)NNC(=O)c1cccc(c1)Cl)O)N)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)/f/h18-19H
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)/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:45cCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHHHHHH/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;/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;4.4706,3.9923,0;2.5995,.495,0;2.601,1.495,0;1.7313,-1.0038,0;4.333,1.4925,0;2.4692,2.9952,0;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;3.9721,4.993,0;2.9721,4.9945,0;2.9736,5.9945,0;3.9736,5.993,0;3.9692,2.993,0;2.9707,3.9945,0;3.4772,8.4937,0;4.7213,4.4249,0;4.72,3.5589,0;3.0322,.2444,0;2.1683,1.7456,0;2.2198,3.4286,0;
Duplicates	DB07377_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07377_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07377_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07377_p0.sdf