CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12627 (10402)

Formula C₂₃H₂₈N₄O₄S

MW 456.56

InChIKey AYJRTVVIBJSSKN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 5.0997

PSA 106.8

MR 125.472

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.55133

PM7_Total_Energy_ev -5303.58598

PM7_Electronic_Energy_ev -42841.4239

PM7_Dipole_Debye 7.41986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.1

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 477.9

PM7_COSMO_Volue_cubic_ang 530.77

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 9.1

PM7_Energy_Gap_ev 8.039

PM7_Global_Hardness_ev 4.0195

PM7_Global_Softness_ev 0.24878716258241074

PM7_Chemical_Potential_ev -5.0805

PM7_Electronigativity_ev 5.0805

PM7_Back_Donation_Energy_ev -1.004875

PM7_Electrophilicity_ev 3.210782466724717

OPENEYE_Name 3-isopropyl-5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridyl]oxymethyl]-1-piperidyl]-1,2,4-oxadiazole

SMILES c1cc(ccc1c2ccc(cn2)OCC3CCN(CC3)c4nc(no4)C(C)C)S(=O)(=O)C

Canonical_SMILES CC(c1noc(n1)N1CCC(CC1)COc1ccc(nc1)c1ccc(cc1)S(=O)(=O)C)C

InChI 1/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3

InChI_3D 1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3

AuxInfo 1/0/N:19,20,21,1,2,3,4,5,6,14,15,16,17,7,22,23,18,8,9,10,11,12,13,24,25,26,27,28,29,31,30,32/E:(1,2)(4,5)(7,8)(10,11)(12,13)(28,29)/CRV:32.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6s8;;;;;s14;s15;s14s15;;;;s18;s12s19s20;s7d11;s12d13;d12;s13s16s17;;;s13s26;s9s22;s10s21d28d29;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:-2.5981,1.4951,0;-1.735,3.0002,0;;-3.4701,1.9951,0;-2.6071,3.5002,0;-.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;-3.479,3.0002,0;-.8675,1.5027,0;5.2113,5.8107,0;5.1528,4.1941,0;5.1021,1.5362,0;3.4732,2.1335,0;5.4482,2.4799,0;3.8193,3.0773,0;4.1164,1.3678,0;5.8979,7.0471,0;3.975,6.4973,0;-5.214,3.9951,0;2.5995,.495,0;4.9364,6.7722,0;0,2.0104,0;4.5931,5.0228,0;6.1526,5.4686,0;4.8085,3.2553,0;-3.8491,4.3651,0;-4.844,2.6301,0;6.1159,4.4646,0;1.7328,-.0038,0;-4.3465,3.4976,0;-2.5959,.9951,0;-1.3024,3.2508,0;0,-.5,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3001,.2469,0;1.3012,1.7514,0;5.0999,1.0362,0;5.5942,1.4477,0;3.0405,2.3842,0;3.1516,1.7507,0;5.8801,2.228,0;5.772,2.8609,0;3.8185,3.5773,0;3.3269,3.1643,0;4.2858,.8974,0;6.0354,6.5663,0;5.7605,7.5278,0;6.3787,7.1845,0;3.8375,6.9781,0;4.1124,6.0166,0;3.4942,6.3599,0;-4.9653,4.4288,0;-5.4627,3.5613,0;-5.6478,4.2438,0;2.8489,.0616,0;2.3502,.9284,0;4.799,7.253,0;

Duplicates DB12627

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12627.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12627.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12627.sdf

Formula	C₂₃H₂₈N₄O₄S
MW	456.56
InChIKey	AYJRTVVIBJSSKN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	5.0997
PSA	106.8
MR	125.472
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.55133
PM7_Total_Energy_ev	-5303.58598
PM7_Electronic_Energy_ev	-42841.4239
PM7_Dipole_Debye	7.41986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.1
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	477.9
PM7_COSMO_Volue_cubic_ang	530.77
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	9.1
PM7_Energy_Gap_ev	8.039
PM7_Global_Hardness_ev	4.0195
PM7_Global_Softness_ev	0.24878716258241074
PM7_Chemical_Potential_ev	-5.0805
PM7_Electronigativity_ev	5.0805
PM7_Back_Donation_Energy_ev	-1.004875
PM7_Electrophilicity_ev	3.210782466724717
OPENEYE_Name	3-isopropyl-5-[4-[[6-(4-methylsulfonylphenyl)-3-pyridyl]oxymethyl]-1-piperidyl]-1,2,4-oxadiazole
SMILES	c1cc(ccc1c2ccc(cn2)OCC3CCN(CC3)c4nc(no4)C(C)C)S(=O)(=O)C
Canonical_SMILES	CC(c1noc(n1)N1CCC(CC1)COc1ccc(nc1)c1ccc(cc1)S(=O)(=O)C)C
InChI	1/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3
InChI_3D	1S/C23H28N4O4S/c1-16(2)22-25-23(31-26-22)27-12-10-17(11-13-27)15-30-19-6-9-21(24-14-19)18-4-7-20(8-5-18)32(3,28)29/h4-9,14,16-17H,10-13,15H2,1-3H3
AuxInfo	1/0/N:19,20,21,1,2,3,4,5,6,14,15,16,17,7,22,23,18,8,9,10,11,12,13,24,25,26,27,28,29,31,30,32/E:(1,2)(4,5)(7,8)(10,11)(12,13)(28,29)/CRV:32.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6s8;;;;;s14;s15;s14s15;;;;s18;s12s19s20;s7d11;s12d13;d12;s13s16s17;;;s13s26;s9s22;s10s21d28d29;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:-2.5981,1.4951,0;-1.735,3.0002,0;;-3.4701,1.9951,0;-2.6071,3.5002,0;-.8675,.4975,0;.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;-3.479,3.0002,0;-.8675,1.5027,0;5.2113,5.8107,0;5.1528,4.1941,0;5.1021,1.5362,0;3.4732,2.1335,0;5.4482,2.4799,0;3.8193,3.0773,0;4.1164,1.3678,0;5.8979,7.0471,0;3.975,6.4973,0;-5.214,3.9951,0;2.5995,.495,0;4.9364,6.7722,0;0,2.0104,0;4.5931,5.0228,0;6.1526,5.4686,0;4.8085,3.2553,0;-3.8491,4.3651,0;-4.844,2.6301,0;6.1159,4.4646,0;1.7328,-.0038,0;-4.3465,3.4976,0;-2.5959,.9951,0;-1.3024,3.2508,0;0,-.5,0;-3.9016,1.7425,0;-2.6071,4.0002,0;-1.3001,.2469,0;1.3012,1.7514,0;5.0999,1.0362,0;5.5942,1.4477,0;3.0405,2.3842,0;3.1516,1.7507,0;5.8801,2.228,0;5.772,2.8609,0;3.8185,3.5773,0;3.3269,3.1643,0;4.2858,.8974,0;6.0354,6.5663,0;5.7605,7.5278,0;6.3787,7.1845,0;3.8375,6.9781,0;4.1124,6.0166,0;3.4942,6.3599,0;-4.9653,4.4288,0;-5.4627,3.5613,0;-5.6478,4.2438,0;2.8489,.0616,0;2.3502,.9284,0;4.799,7.253,0;
Duplicates	DB12627
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12627.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12627.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12627.sdf