CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198283 (2541197)

Formula C₁₈H₂₃N₃O₃S₂

MW 393.52

InChIKey MWWDHCVTYNNBTR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.8344

PSA 105.95

MR 106.751

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.84765

PM7_Total_Energy_ev -4318.84323

PM7_Electronic_Energy_ev -33906.92588

PM7_Dipole_Debye 6.3145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 394.09

PM7_COSMO_Volue_cubic_ang 454.13

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 3.042401619755709

OPENEYE_Name 1-[3-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-piperidyl]sulfonyl]phenyl]ethanone

SMILES c1cc(cc(c1)S(=O)(=O)N2CCC(CC2)CSc3nccn3C)C(=O)C

Canonical_SMILES CC(=O)c1cccc(c1)S(=O)(=O)N1CCC(CC1)CSc1nccn1C

InChI 1/C18H23N3O3S2/c1-14(22)16-4-3-5-17(12-16)26(23,24)21-9-6-15(7-10-21)13-25-18-19-8-11-20(18)2/h3-5,8,11-12,15H,6-7,9-10,13H2,1-2H3

InChI_3D 1S/C18H23N3O3S2/c1-14(22)16-4-3-5-17(12-16)26(23,24)21-9-6-15(7-10-21)13-25-18-19-8-11-20(18)2/h3-5,8,11-12,15H,6-7,9-10,13H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,11,12,5,13,14,6,4,18,10,15,7,8,9,19,20,21,22,23,24,25,26/E:(6,7)(9,10)(23,24)/CRV:26.6/rA:49nCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;;s7;;;s11;s12;s11s12;s10;;s15;s5d9;s6s9s17;s13s14;d10;;;s9s18;s8s21d23d24;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:.8675,5.5233,0;0,6.0208,0;.8675,4.5181,0;-.8675,4.5181,0;.3019,-4.5745,0;1.2867,-4.4005,0;-.8675,5.5233,0;0,4.0104,0;.5296,-2.9687,0;-1.7328,6.0246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.5995,5.5258,0;2.3163,-2.9447,0;1.1236,-1.3417,0;-.1662,-3.6892,0;1.4316,-3.4107,0;0,2.0104,0;-1.7313,7.0246,0;1,3.0104,0;-1,3.0104,0;.3569,-1.9837,0;0,3.0104,0;1.3001,5.7739,0;0,6.5208,0;1.3012,4.2694,0;-1.3012,4.2694,0;.0823,-5.0236,0;1.6454,-4.7487,0;-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;-.321,-.3833,0;-2.3502,5.0924,0;-2.8489,5.9592,0;-3.0329,5.2764,0;2.5493,-3.387,0;2.0832,-2.5023,0;2.7587,-2.7116,0;1.5069,-1.0206,0;1.4446,-1.725,0;

Duplicates CHEMBL5198283

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198283.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198283.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198283.sdf

Formula	C₁₈H₂₃N₃O₃S₂
MW	393.52
InChIKey	MWWDHCVTYNNBTR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.8344
PSA	105.95
MR	106.751
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.84765
PM7_Total_Energy_ev	-4318.84323
PM7_Electronic_Energy_ev	-33906.92588
PM7_Dipole_Debye	6.3145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	394.09
PM7_COSMO_Volue_cubic_ang	454.13
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	3.042401619755709
OPENEYE_Name	1-[3-[[4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-piperidyl]sulfonyl]phenyl]ethanone
SMILES	c1cc(cc(c1)S(=O)(=O)N2CCC(CC2)CSc3nccn3C)C(=O)C
Canonical_SMILES	CC(=O)c1cccc(c1)S(=O)(=O)N1CCC(CC1)CSc1nccn1C
InChI	1/C18H23N3O3S2/c1-14(22)16-4-3-5-17(12-16)26(23,24)21-9-6-15(7-10-21)13-25-18-19-8-11-20(18)2/h3-5,8,11-12,15H,6-7,9-10,13H2,1-2H3
InChI_3D	1S/C18H23N3O3S2/c1-14(22)16-4-3-5-17(12-16)26(23,24)21-9-6-15(7-10-21)13-25-18-19-8-11-20(18)2/h3-5,8,11-12,15H,6-7,9-10,13H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,11,12,5,13,14,6,4,18,10,15,7,8,9,19,20,21,22,23,24,25,26/E:(6,7)(9,10)(23,24)/CRV:26.6/rA:49nCCCCCCCCCCCCCCCCCCNNNOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d5;s2d4;d3s4;;s7;;;s11;s12;s11s12;s10;;s15;s5d9;s6s9s17;s13s14;d10;;;s9s18;s8s21d23d24;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;/rC:.8675,5.5233,0;0,6.0208,0;.8675,4.5181,0;-.8675,4.5181,0;.3019,-4.5745,0;1.2867,-4.4005,0;-.8675,5.5233,0;0,4.0104,0;.5296,-2.9687,0;-1.7328,6.0246,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-2.5995,5.5258,0;2.3163,-2.9447,0;1.1236,-1.3417,0;-.1662,-3.6892,0;1.4316,-3.4107,0;0,2.0104,0;-1.7313,7.0246,0;1,3.0104,0;-1,3.0104,0;.3569,-1.9837,0;0,3.0104,0;1.3001,5.7739,0;0,6.5208,0;1.3012,4.2694,0;-1.3012,4.2694,0;.0823,-5.0236,0;1.6454,-4.7487,0;-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;-.321,-.3833,0;-2.3502,5.0924,0;-2.8489,5.9592,0;-3.0329,5.2764,0;2.5493,-3.387,0;2.0832,-2.5023,0;2.7587,-2.7116,0;1.5069,-1.0206,0;1.4446,-1.725,0;
Duplicates	CHEMBL5198283
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198283.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198283.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198283.sdf