CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07067_p0 (6420)

Formula C₁₇H₂₂N₄O₄S

MW 378.45

InChIKey SQCDMTZMCHZYGO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.16

logP 2.9123

PSA 127.77

MR 99.0474

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -77.2318

PM7_Total_Energy_ev -4486.20917

PM7_Electronic_Energy_ev -35698.59077

PM7_Dipole_Debye 6.07576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev -1.286

PM7_COSMO_Area_square_ang 369.88

PM7_COSMO_Volue_cubic_ang 436.6

PM7_Electron_Affinity_ev 1.286

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 8.191

PM7_Global_Hardness_ev 4.0955

PM7_Global_Softness_ev 0.24417043096081065

PM7_Chemical_Potential_ev -5.3815

PM7_Electronigativity_ev 5.3815

PM7_Back_Donation_Energy_ev -1.023875

PM7_Electrophilicity_ev 3.5356540410206323

OPENEYE_Name (2~{S},3~{S})-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-yl-butan-1-one

SMILES c1cc(ccc1c2nc(on2)C(C)C(C(=O)N3CCCC3)N)S(=O)(=O)C

Canonical_SMILES O=C([C@H]([C@@H](c1onc(n1)c1ccc(cc1)S(=O)(=O)C)C)N)N1CCCC1

InChI 1/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3

InChI_3D 1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1

AuxInfo 1/0/N:14,15,10,11,1,2,3,4,12,13,16,5,6,17,7,8,9,21,18,19,20,22,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:26.6/rA:48cCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s11;;;s8s14;s9s16;s7d8;d7;s9s12s13;s17;d9;;;s8s19;s6s15d23d24;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s21;s21;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-2.3553,3.3943,0;.0259,4.4159,0;.2361,3.4367,0;-.969,4.5159,0;-.6291,2.9321,0;-3.2812,.5407,0;2.9401,-4.057,0;-2.9726,1.4919,0;-2.6639,2.4431,0;-1.0015,0,0;.3118,.9518,0;-1.3773,3.6026,0;-3.6151,2.7517,0;-3.0248,4.1371,0;3.1631,-2.6605,0;1.5436,-3.8341,0;-.5007,1.5426,0;2.3533,-3.2473,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;.523,4.4695,0;.0241,4.9159,0;.441,2.9806,0;.7112,3.5925,0;-.8663,5.0052,0;-1.4446,4.6701,0;-.9997,2.5964,0;-.3338,2.5287,0;-2.8056,.3864,0;-3.7568,.695,0;-3.4355,.0651,0;3.345,-3.7636,0;2.5353,-4.3505,0;3.2336,-4.4619,0;-3.4482,1.6462,0;-2.1884,2.2888,0;-3.7193,3.2407,0;-3.9866,2.417,0;

Duplicates DB07067_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07067_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07067_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07067_p0.sdf

Formula	C₁₇H₂₂N₄O₄S
MW	378.45
InChIKey	SQCDMTZMCHZYGO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.16
logP	2.9123
PSA	127.77
MR	99.0474
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-77.2318
PM7_Total_Energy_ev	-4486.20917
PM7_Electronic_Energy_ev	-35698.59077
PM7_Dipole_Debye	6.07576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	-1.286
PM7_COSMO_Area_square_ang	369.88
PM7_COSMO_Volue_cubic_ang	436.6
PM7_Electron_Affinity_ev	1.286
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	8.191
PM7_Global_Hardness_ev	4.0955
PM7_Global_Softness_ev	0.24417043096081065
PM7_Chemical_Potential_ev	-5.3815
PM7_Electronigativity_ev	5.3815
PM7_Back_Donation_Energy_ev	-1.023875
PM7_Electrophilicity_ev	3.5356540410206323
OPENEYE_Name	(2~{S},3~{S})-2-amino-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidin-1-yl-butan-1-one
SMILES	c1cc(ccc1c2nc(on2)C(C)C(C(=O)N3CCCC3)N)S(=O)(=O)C
Canonical_SMILES	O=C([C@H]([C@@H](c1onc(n1)c1ccc(cc1)S(=O)(=O)C)C)N)N1CCCC1
InChI	1/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3
InChI_3D	1S/C17H22N4O4S/c1-11(14(18)17(22)21-9-3-4-10-21)16-19-15(20-25-16)12-5-7-13(8-6-12)26(2,23)24/h5-8,11,14H,3-4,9-10,18H2,1-2H3/t11-,14-/m0/s1
AuxInfo	1/0/N:14,15,10,11,1,2,3,4,12,13,16,5,6,17,7,8,9,21,18,19,20,22,23,24,25,26/E:(3,4)(5,6)(7,8)(9,10)(23,24)/CRV:26.6/rA:48cCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;;s10;s10;s11;;;s8s14;s9s16;s7d8;d7;s9s12s13;s17;d9;;;s8s19;s6s15d23d24;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s17;s21;s21;/rC:1.5812,-.7035,0;.1763,-1.7216,0;2.171,-1.5174,0;.7662,-2.5356,0;.5868,-.8097,0;1.7665,-2.4376,0;;-1.308,.9518,0;-2.3553,3.3943,0;.0259,4.4159,0;.2361,3.4367,0;-.969,4.5159,0;-.6291,2.9321,0;-3.2812,.5407,0;2.9401,-4.057,0;-2.9726,1.4919,0;-2.6639,2.4431,0;-1.0015,0,0;.3118,.9518,0;-1.3773,3.6026,0;-3.6151,2.7517,0;-3.0248,4.1371,0;3.1631,-2.6605,0;1.5436,-3.8341,0;-.5007,1.5426,0;2.3533,-3.2473,0;1.7844,-.2467,0;-.3211,-1.7726,0;2.6682,-1.4643,0;.5609,-2.9915,0;.523,4.4695,0;.0241,4.9159,0;.441,2.9806,0;.7112,3.5925,0;-.8663,5.0052,0;-1.4446,4.6701,0;-.9997,2.5964,0;-.3338,2.5287,0;-2.8056,.3864,0;-3.7568,.695,0;-3.4355,.0651,0;3.345,-3.7636,0;2.5353,-4.3505,0;3.2336,-4.4619,0;-3.4482,1.6462,0;-2.1884,2.2888,0;-3.7193,3.2407,0;-3.9866,2.417,0;
Duplicates	DB07067_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07067_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07067_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07067_p0.sdf