CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105311_s0 (5509)

Formula C₃₁H₃₃N₅O₆S₂

MW 635.75

InChIKey SWRNCXLTVBBIMK-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 44

Number_Rings 4

Number_Bonds 80

Rotat_Bonds 18

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 11

HB_Donor 3

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.94

logP 5.4418

PSA 184.5

MR 165.948

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.45425

PM7_Total_Energy_ev -7306.8175

PM7_Electronic_Energy_ev -79268.1055

PM7_Dipole_Debye 13.47954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.28

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 546.14

PM7_COSMO_Volue_cubic_ang 744.57

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 8.28

PM7_Energy_Gap_ev 7.483

PM7_Global_Hardness_ev 3.7415

PM7_Global_Softness_ev 0.26727248429774153

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -0.935375

PM7_Electrophilicity_ev 2.7526369437391423

OPENEYE_Name 2-[[(1~{R})-3-benzylsulfanyl-1-(hydroxycarbamoyl)propyl]-(4-methoxyphenyl)sulfonyl-amino]-~{N}-[bis(2-pyridyl)methyl]acetamide

SMILES c1ccc(cc1)CSCCC(C(=O)NO)N(CC(=O)NC(c2ccccn2)c3ccccn3)S(=O)(=O)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)NO)CCSCc1ccccc1)CC(=O)NC(c1ccccn1)c1ccccn1

InChI 1/C31H33N5O6S2/c1-42-24-13-15-25(16-14-24)44(40,41)36(28(31(38)35-39)17-20-43-22-23-9-3-2-4-10-23)21-29(37)34-30(26-11-5-7-18-32-26)27-12-6-8-19-33-27/h2-16,18-19,28,30,39H,17,20-22H2,1H3,(H,34,37)(H,35,38)/f/h34-35H

InChI_3D 1S/C31H33N5O6S2/c1-42-24-13-15-25(16-14-24)44(40,41)36(28(31(38)35-39)17-20-43-22-23-9-3-2-4-10-23)21-29(37)34-30(26-11-5-7-18-32-26)27-12-6-8-19-33-27/h2-16,18-19,28,30,39H,17,20-22H2,1H3,(H,34,37)(H,35,38)/t28-/m1/s1

AuxInfo 1/1/N:25,1,2,3,4,5,6,7,8,9,14,15,10,11,12,13,28,16,17,29,27,26,18,19,20,21,22,31,23,30,24,32,33,34,35,36,37,38,41,39,40,42,43,44/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(26,27)(32,33)(40,41)/F:m/E:m/CRV:44.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;;;d10;s11;s4;s5;s6;s7;d8s9;s10d11;s12d13;d14;d15;;;;s18;s23;;s28;s21s22;s24s28;d16s21;d17s22;s23s30;s24;s27s31;d23;d24;;;s35;s19s25;s26s29;s20s36d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s34;s35;s41;/rC:5.8986,6.7752,0;5.0297,6.2803,0;6.7647,6.2751,0;;1.8985,4.9758,0;-.8675,.4975,0;.8985,4.9846,0;5.0267,5.2751,0;6.7617,5.27,0;2.3625,-2.8333,0;3.8625,-3.7052,0;2.8677,-1.9643,0;4.3677,-2.8362,0;.8675,.4975,0;2.3959,4.1083,0;-.8675,1.5027,0;.3908,4.1171,0;5.8927,4.7648,0;2.8625,-3.6994,0;3.8728,-1.9613,0;.8675,1.5027,0;1.8882,3.2407,0;3.8831,1.5028,0;6.8779,-.2381,0;1.36,-4.561,0;5.8897,3.7648,0;4.3805,.6353,0;5.8809,.7648,0;5.8838,1.7648,0;2.3856,2.3732,0;5.8779,-.2352,0;0,2.0104,0;.883,3.2407,0;2.8831,1.5057,0;7.3754,-1.1056,0;4.8779,-.2322,0;4.3856,2.3673,0;7.3805,.6264,0;3.5108,-.5942,0;5.2399,-1.5993,0;8.3754,-1.1086,0;2.36,-4.5639,0;5.8868,2.7648,0;4.3754,-1.0968,0;5.9001,7.2752,0;4.5978,6.5322,0;7.198,6.5245,0;0,-.5,0;2.151,5.4073,0;-1.3001,.2469,0;.6517,5.4195,0;4.5922,5.0276,0;7.1947,5.02,0;1.8625,-2.8326,0;4.1106,-4.1394,0;2.6177,-1.5313,0;4.8677,-2.8392,0;1.3001,.2469,0;2.8959,4.106,0;-1.3012,1.7514,0;-.1092,4.1215,0;1.3614,-4.061,0;1.3585,-5.061,0;.86,-4.5595,0;5.3897,3.7663,0;6.3897,3.7633,0;4.8142,.884,0;3.9468,.3866,0;5.3809,.7663,0;6.3809,.7634,0;6.3838,1.7634,0;5.3838,1.7663,0;2.8194,2.6219,0;5.8765,-.7352,0;2.6318,1.0735,0;7.1241,-1.5379,0;8.6241,-1.5423,0;

Duplicates CHEMBL105311_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105311_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105311_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105311_s0.sdf

Formula	C₃₁H₃₃N₅O₆S₂
MW	635.75
InChIKey	SWRNCXLTVBBIMK-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	44
Number_Rings	4
Number_Bonds	80
Rotat_Bonds	18
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	11
HB_Donor	3
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.94
logP	5.4418
PSA	184.5
MR	165.948
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.45425
PM7_Total_Energy_ev	-7306.8175
PM7_Electronic_Energy_ev	-79268.1055
PM7_Dipole_Debye	13.47954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.28
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	546.14
PM7_COSMO_Volue_cubic_ang	744.57
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	8.28
PM7_Energy_Gap_ev	7.483
PM7_Global_Hardness_ev	3.7415
PM7_Global_Softness_ev	0.26727248429774153
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-0.935375
PM7_Electrophilicity_ev	2.7526369437391423
OPENEYE_Name	2-[[(1~{R})-3-benzylsulfanyl-1-(hydroxycarbamoyl)propyl]-(4-methoxyphenyl)sulfonyl-amino]-~{N}-[bis(2-pyridyl)methyl]acetamide
SMILES	c1ccc(cc1)CSCCC(C(=O)NO)N(CC(=O)NC(c2ccccn2)c3ccccn3)S(=O)(=O)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)N([C@@H](C(=O)NO)CCSCc1ccccc1)CC(=O)NC(c1ccccn1)c1ccccn1
InChI	1/C31H33N5O6S2/c1-42-24-13-15-25(16-14-24)44(40,41)36(28(31(38)35-39)17-20-43-22-23-9-3-2-4-10-23)21-29(37)34-30(26-11-5-7-18-32-26)27-12-6-8-19-33-27/h2-16,18-19,28,30,39H,17,20-22H2,1H3,(H,34,37)(H,35,38)/f/h34-35H
InChI_3D	1S/C31H33N5O6S2/c1-42-24-13-15-25(16-14-24)44(40,41)36(28(31(38)35-39)17-20-43-22-23-9-3-2-4-10-23)21-29(37)34-30(26-11-5-7-18-32-26)27-12-6-8-19-33-27/h2-16,18-19,28,30,39H,17,20-22H2,1H3,(H,34,37)(H,35,38)/t28-/m1/s1
AuxInfo	1/1/N:25,1,2,3,4,5,6,7,8,9,14,15,10,11,12,13,28,16,17,29,27,26,18,19,20,21,22,31,23,30,24,32,33,34,35,36,37,38,41,39,40,42,43,44/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(26,27)(32,33)(40,41)/F:m/E:m/CRV:44.6/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;;;d10;s11;s4;s5;s6;s7;d8s9;s10d11;s12d13;d14;d15;;;;s18;s23;;s28;s21s22;s24s28;d16s21;d17s22;s23s30;s24;s27s31;d23;d24;;;s35;s19s25;s26s29;s20s36d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s34;s35;s41;/rC:5.8986,6.7752,0;5.0297,6.2803,0;6.7647,6.2751,0;;1.8985,4.9758,0;-.8675,.4975,0;.8985,4.9846,0;5.0267,5.2751,0;6.7617,5.27,0;2.3625,-2.8333,0;3.8625,-3.7052,0;2.8677,-1.9643,0;4.3677,-2.8362,0;.8675,.4975,0;2.3959,4.1083,0;-.8675,1.5027,0;.3908,4.1171,0;5.8927,4.7648,0;2.8625,-3.6994,0;3.8728,-1.9613,0;.8675,1.5027,0;1.8882,3.2407,0;3.8831,1.5028,0;6.8779,-.2381,0;1.36,-4.561,0;5.8897,3.7648,0;4.3805,.6353,0;5.8809,.7648,0;5.8838,1.7648,0;2.3856,2.3732,0;5.8779,-.2352,0;0,2.0104,0;.883,3.2407,0;2.8831,1.5057,0;7.3754,-1.1056,0;4.8779,-.2322,0;4.3856,2.3673,0;7.3805,.6264,0;3.5108,-.5942,0;5.2399,-1.5993,0;8.3754,-1.1086,0;2.36,-4.5639,0;5.8868,2.7648,0;4.3754,-1.0968,0;5.9001,7.2752,0;4.5978,6.5322,0;7.198,6.5245,0;0,-.5,0;2.151,5.4073,0;-1.3001,.2469,0;.6517,5.4195,0;4.5922,5.0276,0;7.1947,5.02,0;1.8625,-2.8326,0;4.1106,-4.1394,0;2.6177,-1.5313,0;4.8677,-2.8392,0;1.3001,.2469,0;2.8959,4.106,0;-1.3012,1.7514,0;-.1092,4.1215,0;1.3614,-4.061,0;1.3585,-5.061,0;.86,-4.5595,0;5.3897,3.7663,0;6.3897,3.7633,0;4.8142,.884,0;3.9468,.3866,0;5.3809,.7663,0;6.3809,.7634,0;6.3838,1.7634,0;5.3838,1.7663,0;2.8194,2.6219,0;5.8765,-.7352,0;2.6318,1.0735,0;7.1241,-1.5379,0;8.6241,-1.5423,0;
Duplicates	CHEMBL105311_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105311_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105311_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105311_s0.sdf