CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105439_s0_p0 (5645)

Formula C₂₅H₃₅N₅O₆S₂

MW 565.7

InChIKey KIRQVCXFBXDMRQ-ITQUXBLFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.14

logP 4.1262

PSA 179.72

MR 153.8

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.61886

PM7_Total_Energy_ev -6599.10455

PM7_Electronic_Energy_ev -70857.14918

PM7_Dipole_Debye 4.57398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.914

PM7_COSMO_Area_square_ang 459.81

PM7_COSMO_Volue_cubic_ang 659.84

PM7_Electron_Affinity_ev 0.914

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.305

PM7_Global_Hardness_ev 4.1525

PM7_Global_Softness_ev 0.2408187838651415

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -1.038125

PM7_Electrophilicity_ev 3.090839524382902

OPENEYE_Name 3-[(2~{R})-2-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]-3-(4-methylsulfonylpiperazin-1-yl)-3-oxo-propyl]benzamidine

SMILES c1cc(cc(c1)CC(C(=O)N2CCN(CC2)S(=O)(=O)C)NS(=O)(=O)c3c(cc(c(c3C)C)OC)C)C(=N)N

Canonical_SMILES COc1cc(C)c(c(c1C)C)S(=O)(=O)N[C@@H](C(=O)N1CCN(CC1)S(=O)(=O)C)Cc1cccc(c1)C(=N)N

InChI 1/C25H35N5O6S2/c1-16-13-22(36-4)17(2)18(3)23(16)38(34,35)28-21(15-19-7-6-8-20(14-19)24(26)27)25(31)29-9-11-30(12-10-29)37(5,32)33/h6-8,13-14,21,28H,9-12,15H2,1-5H3,(H3,26,27)/f/h26H,27H2

InChI_3D 1S/C25H35N5O6S2/c1-16-13-22(36-4)17(2)18(3)23(16)38(34,35)28-21(15-19-7-6-8-20(14-19)24(26)27)25(31)29-9-11-30(12-10-29)37(5,32)33/h6-8,13-14,21,28H,9-12,15H2,1-5H3,(H3,26,27)/t21-/m1/s1

AuxInfo 1/1/N:19,20,21,22,23,1,3,2,15,16,17,18,5,4,24,8,9,10,7,6,25,11,12,13,14,26,29,30,27,28,31,34,35,32,33,36,38,37/E:(9,10)(11,12)(26,27)(32,33)(34,35)/F:m/E:(9,10)(11,12)(32,33)(34,35)/CRV:37.6,38.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;s9;s5d9;s8d10;s6;;;;s15;s16;s8;s9;s10;;;s7;s14s24;w13;s14s15s16;s17s18;s13;s25;d14;;;;;s11s22;s12s30d32d33;s23s28d34d35;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s29;s29;s30;/rC:2.5091,-5.3561,0;2.0066,-6.2207,0;2.0065,-4.4856,0;.5039,-5.3531,0;-4.0115,-2.7491,0;1.0065,-6.2236,0;1.0014,-4.4797,0;-3.0063,-2.7491,0;-4.0115,-1.0141,0;-3.0063,-1.0141,0;-4.509,-1.8816,0;-2.4986,-1.8816,0;.5078,-7.0904,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.1358,-4.2672,0;-4.5128,-.1488,0;-2.1358,.504,0;-6.009,-2.7476,0;.8674,3.5126,0;.5014,-3.6136,0;.0014,-2.7476,0;1.0091,-7.9557,0;.8674,-.4976,0;.8674,1.5126,0;-.4922,-7.0918,0;-.4986,-1.8816,0;1.7334,-2.7476,0;-1.4986,-.8816,0;-1.4986,-2.8816,0;1.8674,2.5126,0;-.1326,2.5126,0;-5.509,-1.8816,0;-1.4986,-1.8816,0;.8674,2.5126,0;3.0091,-5.3568,0;2.2566,-6.6537,0;2.2578,-4.0533,0;.0039,-5.3546,0;-4.2622,-3.1817,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.7021,-4.0185,0;-2.5696,-4.5159,0;-1.8871,-4.7009,0;-4.9454,-.3994,0;-4.0801,.1019,0;-4.7634,.2839,0;-1.7021,.2553,0;-2.5696,.7528,0;-1.8871,.9378,0;-5.576,-2.9976,0;-6.259,-3.1806,0;-6.442,-2.4976,0;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;.0684,-3.8636,0;.9344,-3.3636,0;-.4316,-2.9976,0;.7597,-8.389,0;-.7428,-6.6592,0;-.7416,-7.5252,0;-.2486,-1.4486,0;

Duplicates CHEMBL105439_s0_p0;CHEMBL423195_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105439_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105439_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105439_s0_p0.sdf

Formula	C₂₅H₃₅N₅O₆S₂
MW	565.7
InChIKey	KIRQVCXFBXDMRQ-ITQUXBLFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.14
logP	4.1262
PSA	179.72
MR	153.8
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.61886
PM7_Total_Energy_ev	-6599.10455
PM7_Electronic_Energy_ev	-70857.14918
PM7_Dipole_Debye	4.57398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.914
PM7_COSMO_Area_square_ang	459.81
PM7_COSMO_Volue_cubic_ang	659.84
PM7_Electron_Affinity_ev	0.914
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.305
PM7_Global_Hardness_ev	4.1525
PM7_Global_Softness_ev	0.2408187838651415
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-1.038125
PM7_Electrophilicity_ev	3.090839524382902
OPENEYE_Name	3-[(2~{R})-2-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]-3-(4-methylsulfonylpiperazin-1-yl)-3-oxo-propyl]benzamidine
SMILES	c1cc(cc(c1)CC(C(=O)N2CCN(CC2)S(=O)(=O)C)NS(=O)(=O)c3c(cc(c(c3C)C)OC)C)C(=N)N
Canonical_SMILES	COc1cc(C)c(c(c1C)C)S(=O)(=O)N[C@@H](C(=O)N1CCN(CC1)S(=O)(=O)C)Cc1cccc(c1)C(=N)N
InChI	1/C25H35N5O6S2/c1-16-13-22(36-4)17(2)18(3)23(16)38(34,35)28-21(15-19-7-6-8-20(14-19)24(26)27)25(31)29-9-11-30(12-10-29)37(5,32)33/h6-8,13-14,21,28H,9-12,15H2,1-5H3,(H3,26,27)/f/h26H,27H2
InChI_3D	1S/C25H35N5O6S2/c1-16-13-22(36-4)17(2)18(3)23(16)38(34,35)28-21(15-19-7-6-8-20(14-19)24(26)27)25(31)29-9-11-30(12-10-29)37(5,32)33/h6-8,13-14,21,28H,9-12,15H2,1-5H3,(H3,26,27)/t21-/m1/s1
AuxInfo	1/1/N:19,20,21,22,23,1,3,2,15,16,17,18,5,4,24,8,9,10,7,6,25,11,12,13,14,26,29,30,27,28,31,34,35,32,33,36,38,37/E:(9,10)(11,12)(26,27)(32,33)(34,35)/F:m/E:(9,10)(11,12)(32,33)(34,35)/CRV:37.6,38.6/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;s9;s5d9;s8d10;s6;;;;s15;s16;s8;s9;s10;;;s7;s14s24;w13;s14s15s16;s17s18;s13;s25;d14;;;;;s11s22;s12s30d32d33;s23s28d34d35;s1;s2;s3;s4;s5;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s29;s29;s30;/rC:2.5091,-5.3561,0;2.0066,-6.2207,0;2.0065,-4.4856,0;.5039,-5.3531,0;-4.0115,-2.7491,0;1.0065,-6.2236,0;1.0014,-4.4797,0;-3.0063,-2.7491,0;-4.0115,-1.0141,0;-3.0063,-1.0141,0;-4.509,-1.8816,0;-2.4986,-1.8816,0;.5078,-7.0904,0;.8674,-2.2476,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.1358,-4.2672,0;-4.5128,-.1488,0;-2.1358,.504,0;-6.009,-2.7476,0;.8674,3.5126,0;.5014,-3.6136,0;.0014,-2.7476,0;1.0091,-7.9557,0;.8674,-.4976,0;.8674,1.5126,0;-.4922,-7.0918,0;-.4986,-1.8816,0;1.7334,-2.7476,0;-1.4986,-.8816,0;-1.4986,-2.8816,0;1.8674,2.5126,0;-.1326,2.5126,0;-5.509,-1.8816,0;-1.4986,-1.8816,0;.8674,2.5126,0;3.0091,-5.3568,0;2.2566,-6.6537,0;2.2578,-4.0533,0;.0039,-5.3546,0;-4.2622,-3.1817,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-1.7021,-4.0185,0;-2.5696,-4.5159,0;-1.8871,-4.7009,0;-4.9454,-.3994,0;-4.0801,.1019,0;-4.7634,.2839,0;-1.7021,.2553,0;-2.5696,.7528,0;-1.8871,.9378,0;-5.576,-2.9976,0;-6.259,-3.1806,0;-6.442,-2.4976,0;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;.0684,-3.8636,0;.9344,-3.3636,0;-.4316,-2.9976,0;.7597,-8.389,0;-.7428,-6.6592,0;-.7416,-7.5252,0;-.2486,-1.4486,0;
Duplicates	CHEMBL105439_s0_p0;CHEMBL423195_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105439_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105439_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105439_s0_p0.sdf