CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188559_p0 (2530544)

Formula C₁₉H₂₅N₃O₃S₂

MW 407.54

InChIKey MNZCKTLRAXXDNH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

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 2.5

logP 3.8751

PSA 98.11

MR 110.867

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.19511

PM7_Total_Energy_ev -4468.68986

PM7_Electronic_Energy_ev -36030.78365

PM7_Dipole_Debye 8.61195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.338

PM7_LUMO_Energy_ev -0.382

PM7_COSMO_Area_square_ang 404.66

PM7_COSMO_Volue_cubic_ang 464.14

PM7_Electron_Affinity_ev 0.382

PM7_Ionization_Energy_ev 8.338

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -4.36

PM7_Electronigativity_ev 4.36

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 2.3893413775766716

OPENEYE_Name 1-(2,3-dihydrobenzofuran-5-ylsulfonyl)-4-[(1,5-dimethylimidazol-2-yl)sulfanylmethyl]piperidine

SMILES c1cc(cc2c1OCC2)S(=O)(=O)N3CCC(CC3)CSc4ncc(n4C)C

Canonical_SMILES Cn1c(SCC2CCN(CC2)S(=O)(=O)c2ccc3c(c2)CCO3)ncc1C

InChI 1/C19H25N3O3S2/c1-14-12-20-19(21(14)2)26-13-15-5-8-22(9-6-15)27(23,24)17-3-4-18-16(11-17)7-10-25-18/h3-4,11-12,15H,5-10,13H2,1-2H3

InChI_3D 1S/C19H25N3O3S2/c1-14-12-20-19(21(14)2)26-13-15-5-8-22(9-6-15)27(23,24)17-3-4-18-16(11-17)7-10-25-18/h3-4,11-12,15H,5-10,13H2,1-2H3

AuxInfo 1/0/N:17,18,2,1,11,12,10,13,14,15,3,4,19,8,16,5,7,6,9,20,21,22,23,24,25,26,27/E:(5,6)(8,9)(23,24)/CRV:27.6/rA:52nCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;;s5;;;s11;s12;s10;s11s12;s8;;s16;s4d9;s8s9s18;s13s14;;;s6s15;s9s19;s7s22d23d24;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:-.8748,5.5203,0;-.8703,4.5146,0;.8658,4.512,0;4.4504,-1.1003,0;.8712,5.512,0;-.0001,6.0167,0;0,4.0104,0;4.1062,-2.0392,0;2.8296,-1.0425,0;1.6207,6.1847,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2124,7.1054,0;;4.666,-2.8678,0;2.4923,-2.7973,0;1.1236,-1.3417,0;3.6611,-.484,0;3.1065,-2.0081,0;0,2.0104,0;1,3.0104,0;-1,3.0104,0;.2108,7.0014,0;1.8902,-.6996,0;0,3.0104,0;-1.3075,5.7709,0;-1.303,4.2639,0;1.2984,4.2611,0;4.9312,-.9629,0;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;5.0804,-2.5879,0;4.2517,-3.1477,0;4.9459,-3.2821,0;2.0977,-2.4902,0;2.8869,-3.1043,0;2.1852,-3.1918,0;.7402,-1.6627,0;1.4446,-1.725,0;

Duplicates CHEMBL5188559_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188559_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188559_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188559_p0.sdf

Formula	C₁₉H₂₅N₃O₃S₂
MW	407.54
InChIKey	MNZCKTLRAXXDNH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
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	2.5
logP	3.8751
PSA	98.11
MR	110.867
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.19511
PM7_Total_Energy_ev	-4468.68986
PM7_Electronic_Energy_ev	-36030.78365
PM7_Dipole_Debye	8.61195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.338
PM7_LUMO_Energy_ev	-0.382
PM7_COSMO_Area_square_ang	404.66
PM7_COSMO_Volue_cubic_ang	464.14
PM7_Electron_Affinity_ev	0.382
PM7_Ionization_Energy_ev	8.338
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-4.36
PM7_Electronigativity_ev	4.36
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	2.3893413775766716
OPENEYE_Name	1-(2,3-dihydrobenzofuran-5-ylsulfonyl)-4-[(1,5-dimethylimidazol-2-yl)sulfanylmethyl]piperidine
SMILES	c1cc(cc2c1OCC2)S(=O)(=O)N3CCC(CC3)CSc4ncc(n4C)C
Canonical_SMILES	Cn1c(SCC2CCN(CC2)S(=O)(=O)c2ccc3c(c2)CCO3)ncc1C
InChI	1/C19H25N3O3S2/c1-14-12-20-19(21(14)2)26-13-15-5-8-22(9-6-15)27(23,24)17-3-4-18-16(11-17)7-10-25-18/h3-4,11-12,15H,5-10,13H2,1-2H3
InChI_3D	1S/C19H25N3O3S2/c1-14-12-20-19(21(14)2)26-13-15-5-8-22(9-6-15)27(23,24)17-3-4-18-16(11-17)7-10-25-18/h3-4,11-12,15H,5-10,13H2,1-2H3
AuxInfo	1/0/N:17,18,2,1,11,12,10,13,14,15,3,4,19,8,16,5,7,6,9,20,21,22,23,24,25,26,27/E:(5,6)(8,9)(23,24)/CRV:27.6/rA:52nCCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s1d5;s2d3;d4;;s5;;;s11;s12;s10;s11s12;s8;;s16;s4d9;s8s9s18;s13s14;;;s6s15;s9s19;s7s22d23d24;s1;s2;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:-.8748,5.5203,0;-.8703,4.5146,0;.8658,4.512,0;4.4504,-1.1003,0;.8712,5.512,0;-.0001,6.0167,0;0,4.0104,0;4.1062,-2.0392,0;2.8296,-1.0425,0;1.6207,6.1847,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2124,7.1054,0;;4.666,-2.8678,0;2.4923,-2.7973,0;1.1236,-1.3417,0;3.6611,-.484,0;3.1065,-2.0081,0;0,2.0104,0;1,3.0104,0;-1,3.0104,0;.2108,7.0014,0;1.8902,-.6996,0;0,3.0104,0;-1.3075,5.7709,0;-1.303,4.2639,0;1.2984,4.2611,0;4.9312,-.9629,0;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;5.0804,-2.5879,0;4.2517,-3.1477,0;4.9459,-3.2821,0;2.0977,-2.4902,0;2.8869,-3.1043,0;2.1852,-3.1918,0;.7402,-1.6627,0;1.4446,-1.725,0;
Duplicates	CHEMBL5188559_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188559_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188559_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188559_p0.sdf