CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199408_s0_t1 (2542368)

Formula C₂₀H₂₇N₃O₃S₂

MW 421.57

InChIKey UOGBSPSWAMZQNS-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.3453

PSA 98.11

MR 115.515

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.99256

PM7_Total_Energy_ev -4618.41053

PM7_Electronic_Energy_ev -39204.85116

PM7_Dipole_Debye 8.67132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.457

PM7_LUMO_Energy_ev -0.379

PM7_COSMO_Area_square_ang 413.97

PM7_COSMO_Volue_cubic_ang 486.66

PM7_Electron_Affinity_ev 0.379

PM7_Ionization_Energy_ev 8.457

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -4.418

PM7_Electronigativity_ev 4.418

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 2.416281752909136

OPENEYE_Name 1-(2,3-dihydrobenzofuran-5-ylsulfonyl)-4-[(1~{S})-1-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine

SMILES c1cc(cc2c1OCC2)S(=O)(=O)N3CCC(CC3)C(CC)Sc4nccn4C

Canonical_SMILES CC[C@@H](C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CCO2)Sc1nccn1C

InChI 1/C20H27N3O3S2/c1-3-19(27-20-21-9-12-22(20)2)15-6-10-23(11-7-15)28(24,25)17-4-5-18-16(14-17)8-13-26-18/h4-5,9,12,14-15,19H,3,6-8,10-11,13H2,1-2H3

InChI_3D 1S/C20H27N3O3S2/c1-3-19(27-20-21-9-12-22(20)2)15-6-10-23(11-7-15)28(24,25)17-4-5-18-16(14-17)8-13-26-18/h4-5,9,12,14-15,19H,3,6-8,10-11,13H2,1-2H3/t19-/m0/s1

AuxInfo 1/0/N:17,18,19,2,1,11,12,10,7,13,14,8,15,3,16,4,6,5,20,9,21,23,22,24,25,26,27,28/E:(6,7)(10,11)(24,25)/CRV:28.6/rA:55cCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;;s4;;;s11;s12;s10;s11s12;;;s17;s16s19;s7d9;s13s14;s8s9s18;;;s5s15;s9s20;s6s22d24d25;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-.8748,5.5203,0;-.8703,4.5146,0;.8658,4.512,0;.8712,5.512,0;-.0001,6.0167,0;0,4.0104,0;.8085,-3.8262,0;-.1768,-3.9976,0;.0481,-2.3937,0;1.6207,6.1847,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2124,7.1054,0;;1.9261,-2.3,0;-1.6402,-2.9789,0;1.2841,-1.5333,0;.642,-.7667,0;.9475,-2.8345,0;0,2.0104,0;-.6497,-3.1162,0;1,3.0104,0;-1,3.0104,0;.2108,7.0014,0;-.1246,-1.4087,0;0,3.0104,0;-1.3075,5.7709,0;-1.303,4.2639,0;1.2984,4.2611,0;1.1678,-4.1739,0;-.3956,-4.4472,0;2.0541,6.4341,0;1.914,5.7798,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.1091,7.5946,0;1.6881,7.2592,0;-.321,-.3833,0;1.5428,-2.621,0;2.3095,-1.979,0;2.2472,-2.6833,0;-1.7089,-3.4742,0;-1.5716,-2.4837,0;-2.1355,-2.9103,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.0254,-.4456,0;

Duplicates CHEMBL5199408_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199408_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199408_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199408_s0_t1.sdf

Formula	C₂₀H₂₇N₃O₃S₂
MW	421.57
InChIKey	UOGBSPSWAMZQNS-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.3453
PSA	98.11
MR	115.515
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.99256
PM7_Total_Energy_ev	-4618.41053
PM7_Electronic_Energy_ev	-39204.85116
PM7_Dipole_Debye	8.67132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.457
PM7_LUMO_Energy_ev	-0.379
PM7_COSMO_Area_square_ang	413.97
PM7_COSMO_Volue_cubic_ang	486.66
PM7_Electron_Affinity_ev	0.379
PM7_Ionization_Energy_ev	8.457
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-4.418
PM7_Electronigativity_ev	4.418
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	2.416281752909136
OPENEYE_Name	1-(2,3-dihydrobenzofuran-5-ylsulfonyl)-4-[(1~{S})-1-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine
SMILES	c1cc(cc2c1OCC2)S(=O)(=O)N3CCC(CC3)C(CC)Sc4nccn4C
Canonical_SMILES	CC[C@@H](C1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CCO2)Sc1nccn1C
InChI	1/C20H27N3O3S2/c1-3-19(27-20-21-9-12-22(20)2)15-6-10-23(11-7-15)28(24,25)17-4-5-18-16(14-17)8-13-26-18/h4-5,9,12,14-15,19H,3,6-8,10-11,13H2,1-2H3
InChI_3D	1S/C20H27N3O3S2/c1-3-19(27-20-21-9-12-22(20)2)15-6-10-23(11-7-15)28(24,25)17-4-5-18-16(14-17)8-13-26-18/h4-5,9,12,14-15,19H,3,6-8,10-11,13H2,1-2H3/t19-/m0/s1
AuxInfo	1/0/N:17,18,19,2,1,11,12,10,7,13,14,8,15,3,16,4,6,5,20,9,21,23,22,24,25,26,27,28/E:(6,7)(10,11)(24,25)/CRV:28.6/rA:55cCCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;d7;;s4;;;s11;s12;s10;s11s12;;;s17;s16s19;s7d9;s13s14;s8s9s18;;;s5s15;s9s20;s6s22d24d25;s1;s2;s3;s7;s8;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;/rC:-.8748,5.5203,0;-.8703,4.5146,0;.8658,4.512,0;.8712,5.512,0;-.0001,6.0167,0;0,4.0104,0;.8085,-3.8262,0;-.1768,-3.9976,0;.0481,-2.3937,0;1.6207,6.1847,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2124,7.1054,0;;1.9261,-2.3,0;-1.6402,-2.9789,0;1.2841,-1.5333,0;.642,-.7667,0;.9475,-2.8345,0;0,2.0104,0;-.6497,-3.1162,0;1,3.0104,0;-1,3.0104,0;.2108,7.0014,0;-.1246,-1.4087,0;0,3.0104,0;-1.3075,5.7709,0;-1.303,4.2639,0;1.2984,4.2611,0;1.1678,-4.1739,0;-.3956,-4.4472,0;2.0541,6.4341,0;1.914,5.7798,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.1091,7.5946,0;1.6881,7.2592,0;-.321,-.3833,0;1.5428,-2.621,0;2.3095,-1.979,0;2.2472,-2.6833,0;-1.7089,-3.4742,0;-1.5716,-2.4837,0;-2.1355,-2.9103,0;1.6674,-1.2123,0;.9008,-1.8544,0;1.0254,-.4456,0;
Duplicates	CHEMBL5199408_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199408_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199408_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199408_s0_t1.sdf