CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100138_s0_p0 (147)

Formula C₂₁H₂₄N₂O₄S₂

MW 432.55

InChIKey XWSXEKBJKIHRDY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.25

logP 4.9769

PSA 135.28

MR 116.936

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.44801

PM7_Total_Energy_ev -4809.51648

PM7_Electronic_Energy_ev -39434.22536

PM7_Dipole_Debye 4.21165

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.939

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 427.86

PM7_COSMO_Volue_cubic_ang 509.97

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 8.939

PM7_Energy_Gap_ev 8.55

PM7_Global_Hardness_ev 4.275

PM7_Global_Softness_ev 0.23391812865497075

PM7_Chemical_Potential_ev -4.664

PM7_Electronigativity_ev 4.664

PM7_Back_Donation_Energy_ev -1.06875

PM7_Electrophilicity_ev 2.5441983625730993

OPENEYE_Name ~{N}-[2-hydroxy-5-[(1~{S})-1-hydroxy-2-[[(1~{R})-2-phenyl-1-(3-thienyl)ethyl]amino]ethyl]phenyl]methanesulfonamide

SMILES c1ccc(cc1)CC(c2ccsc2)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O

Canonical_SMILES O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@@H](c1cscc1)Cc1ccccc1

InChI 1/C21H24N2O4S2/c1-29(26,27)23-19-12-16(7-8-20(19)24)21(25)13-22-18(17-9-10-28-14-17)11-15-5-3-2-4-6-15/h2-10,12,14,18,21-25H,11,13H2,1H3

InChI_3D 1S/C21H24N2O4S2/c1-29(26,27)23-19-12-16(7-8-20(19)24)21(25)13-22-18(17-9-10-28-14-17)11-15-5-3-2-4-6-15/h2-10,12,14,18,21-25H,11,13H2,1H3/t18-,21-/m1/s1

AuxInfo 1/0/N:17,1,2,3,4,5,6,7,8,10,18,9,19,11,12,13,14,20,15,16,21,23,22,26,27,24,25,28,29/E:(3,4)(5,6)(26,27)/CRV:29.6/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;;d4s5;s6d9;s8d11;s9;s7d15;;s12;;s14s18;s13s19;s15;s19s20;;;s16;s21;s10s11;s17s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s26;s27;/rC:5.22,.5872,0;4.3081,.9977,0;5.3262,-.4072,0;3.4942,.4078,0;4.5123,-.9971,0;.2771,-4.965,0;.381,-5.9648,0;;2.0028,-4.7857,0;-.3065,.9518,0;1.3133,.9518,0;3.5921,-.5925,0;1.0886,-4.3805,0;1.0015,0,0;2.1067,-5.7855,0;1.2963,-6.3801,0;5.3226,-5.3161,0;2.1751,-1.6195,0;.8819,-2.3912,0;1.5883,-.8097,0;.9852,-3.3858,0;3.7066,-6.4945,0;.7786,-1.3965,0;5.1038,-6.7133,0;3.9254,-5.0973,0;1.3996,-7.3748,0;-.0094,-3.4892,0;.5008,1.5426,0;4.5146,-5.9053,0;5.6249,.8806,0;4.2572,1.4951,0;5.783,-.6104,0;3.0383,.6131,0;4.5654,-1.4942,0;-.1791,-4.7604,0;-.0247,-6.257,0;-.2944,-.4041,0;2.4073,-4.4917,0;-.7821,1.1061,0;1.789,1.1056,0;5.028,-4.9121,0;5.6172,-5.7201,0;5.7266,-5.0215,0;1.7703,-1.9129,0;2.4685,-2.0243,0;1.3792,-2.3395,0;.3846,-2.4428,0;1.9932,-.5163,0;1.4826,-3.3342,0;3.7598,-6.9917,0;.3221,-1.1926,0;.9948,-7.6682,0;-.3028,-3.0843,0;

Duplicates CHEMBL100138_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100138_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100138_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100138_s0_p0.sdf

Formula	C₂₁H₂₄N₂O₄S₂
MW	432.55
InChIKey	XWSXEKBJKIHRDY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.25
logP	4.9769
PSA	135.28
MR	116.936
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.44801
PM7_Total_Energy_ev	-4809.51648
PM7_Electronic_Energy_ev	-39434.22536
PM7_Dipole_Debye	4.21165
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.939
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	427.86
PM7_COSMO_Volue_cubic_ang	509.97
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	8.939
PM7_Energy_Gap_ev	8.55
PM7_Global_Hardness_ev	4.275
PM7_Global_Softness_ev	0.23391812865497075
PM7_Chemical_Potential_ev	-4.664
PM7_Electronigativity_ev	4.664
PM7_Back_Donation_Energy_ev	-1.06875
PM7_Electrophilicity_ev	2.5441983625730993
OPENEYE_Name	~{N}-[2-hydroxy-5-[(1~{S})-1-hydroxy-2-[[(1~{R})-2-phenyl-1-(3-thienyl)ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILES	c1ccc(cc1)CC(c2ccsc2)NCC(c3ccc(c(c3)NS(=O)(=O)C)O)O
Canonical_SMILES	O[C@@H](c1ccc(c(c1)NS(=O)(=O)C)O)CN[C@@H](c1cscc1)Cc1ccccc1
InChI	1/C21H24N2O4S2/c1-29(26,27)23-19-12-16(7-8-20(19)24)21(25)13-22-18(17-9-10-28-14-17)11-15-5-3-2-4-6-15/h2-10,12,14,18,21-25H,11,13H2,1H3
InChI_3D	1S/C21H24N2O4S2/c1-29(26,27)23-19-12-16(7-8-20(19)24)21(25)13-22-18(17-9-10-28-14-17)11-15-5-3-2-4-6-15/h2-10,12,14,18,21-25H,11,13H2,1H3/t18-,21-/m1/s1
AuxInfo	1/0/N:17,1,2,3,4,5,6,7,8,10,18,9,19,11,12,13,14,20,15,16,21,23,22,26,27,24,25,28,29/E:(3,4)(5,6)(26,27)/CRV:29.6/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8;;d4s5;s6d9;s8d11;s9;s7d15;;s12;;s14s18;s13s19;s15;s19s20;;;s16;s21;s10s11;s17s22d24d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s26;s27;/rC:5.22,.5872,0;4.3081,.9977,0;5.3262,-.4072,0;3.4942,.4078,0;4.5123,-.9971,0;.2771,-4.965,0;.381,-5.9648,0;;2.0028,-4.7857,0;-.3065,.9518,0;1.3133,.9518,0;3.5921,-.5925,0;1.0886,-4.3805,0;1.0015,0,0;2.1067,-5.7855,0;1.2963,-6.3801,0;5.3226,-5.3161,0;2.1751,-1.6195,0;.8819,-2.3912,0;1.5883,-.8097,0;.9852,-3.3858,0;3.7066,-6.4945,0;.7786,-1.3965,0;5.1038,-6.7133,0;3.9254,-5.0973,0;1.3996,-7.3748,0;-.0094,-3.4892,0;.5008,1.5426,0;4.5146,-5.9053,0;5.6249,.8806,0;4.2572,1.4951,0;5.783,-.6104,0;3.0383,.6131,0;4.5654,-1.4942,0;-.1791,-4.7604,0;-.0247,-6.257,0;-.2944,-.4041,0;2.4073,-4.4917,0;-.7821,1.1061,0;1.789,1.1056,0;5.028,-4.9121,0;5.6172,-5.7201,0;5.7266,-5.0215,0;1.7703,-1.9129,0;2.4685,-2.0243,0;1.3792,-2.3395,0;.3846,-2.4428,0;1.9932,-.5163,0;1.4826,-3.3342,0;3.7598,-6.9917,0;.3221,-1.1926,0;.9948,-7.6682,0;-.3028,-3.0843,0;
Duplicates	CHEMBL100138_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100138_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100138_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100138_s0_p0.sdf