CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105439_s0_p7 (5646)

Formula C₂₅H₃₆N₅O₆S₂

MW 566.71

InChIKey KIRQVCXFBXDMRQ-JEJWFLMONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 0.14

logP 4.3404

PSA 181.89

MR 154.763

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.23367

PM7_Total_Energy_ev -6607.18045

PM7_Electronic_Energy_ev -70583.03194

PM7_Dipole_Debye 19.34898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.248

PM7_LUMO_Energy_ev -4.148

PM7_COSMO_Area_square_ang 476.52

PM7_COSMO_Volue_cubic_ang 653.78

PM7_Electron_Affinity_ev 4.148

PM7_Ionization_Energy_ev 11.248

PM7_Energy_Gap_ev 7.1

PM7_Global_Hardness_ev 3.55

PM7_Global_Softness_ev 0.28169014084507044

PM7_Chemical_Potential_ev -7.698

PM7_Electronigativity_ev 7.698

PM7_Back_Donation_Energy_ev -0.8875

PM7_Electrophilicity_ev 8.346366760563381

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

SMILES c1cc(cc(c1)CC(C(=O)N2CCN(CC2)S(=O)(=O)C)NS(=O)(=O)c3c(cc(c(c3C)C)OC)C)C(=[NH2+])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(=[NH2])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)/p+1/fC25H36N5O6S2/h26-27H2/q+1

InChI_3D 1S/C25H36N5O6S2/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,9-12,15,26-27H2,1-5H3/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:m/CRV:37.6,38.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;s9;s5d9;s8d10;s6;;;;s15;s16;s8;s9;s10;;;s7;s14s24;d13;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;s26;/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;.9344,-3.3636,0;.0684,-3.8636,0;-.4316,-2.9976,0;.7597,-8.389,0;-.7428,-6.6592,0;-.7416,-7.5252,0;-.2486,-1.4486,0;1.5091,-7.9549,0;

Duplicates CHEMBL105439_s0_p7;CHEMBL423195_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105439_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105439_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105439_s0_p7.sdf

Formula	C₂₅H₃₆N₅O₆S₂
MW	566.71
InChIKey	KIRQVCXFBXDMRQ-JEJWFLMONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	0.14
logP	4.3404
PSA	181.89
MR	154.763
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.23367
PM7_Total_Energy_ev	-6607.18045
PM7_Electronic_Energy_ev	-70583.03194
PM7_Dipole_Debye	19.34898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.248
PM7_LUMO_Energy_ev	-4.148
PM7_COSMO_Area_square_ang	476.52
PM7_COSMO_Volue_cubic_ang	653.78
PM7_Electron_Affinity_ev	4.148
PM7_Ionization_Energy_ev	11.248
PM7_Energy_Gap_ev	7.1
PM7_Global_Hardness_ev	3.55
PM7_Global_Softness_ev	0.28169014084507044
PM7_Chemical_Potential_ev	-7.698
PM7_Electronigativity_ev	7.698
PM7_Back_Donation_Energy_ev	-0.8875
PM7_Electrophilicity_ev	8.346366760563381
OPENEYE_Name	[amino-[3-[(2~{R})-2-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]-3-(4-methylsulfonylpiperazin-1-yl)-3-oxo-propyl]phenyl]methylene]ammonium
SMILES	c1cc(cc(c1)CC(C(=O)N2CCN(CC2)S(=O)(=O)C)NS(=O)(=O)c3c(cc(c(c3C)C)OC)C)C(=[NH2+])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(=[NH2])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)/p+1/fC25H36N5O6S2/h26-27H2/q+1
InChI_3D	1S/C25H36N5O6S2/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,9-12,15,26-27H2,1-5H3/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:m/CRV:37.6,38.6/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;;s9;s5d9;s8d10;s6;;;;s15;s16;s8;s9;s10;;;s7;s14s24;d13;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;s26;/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;.9344,-3.3636,0;.0684,-3.8636,0;-.4316,-2.9976,0;.7597,-8.389,0;-.7428,-6.6592,0;-.7416,-7.5252,0;-.2486,-1.4486,0;1.5091,-7.9549,0;
Duplicates	CHEMBL105439_s0_p7;CHEMBL423195_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105439_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105439_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105439_s0_p7.sdf