CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104192_s0_p0 (4336)

Formula C₂₅H₂₉N₅O₅S₂

MW 543.65

InChIKey ROHIQEZPGXXMND-ITQUXBLFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.44

logP 4.3456

PSA 170.49

MR 149.916

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.02547

PM7_Total_Energy_ev -6222.25819

PM7_Electronic_Energy_ev -61731.63543

PM7_Dipole_Debye 10.77892

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.088

PM7_LUMO_Energy_ev -1.156

PM7_COSMO_Area_square_ang 460.92

PM7_COSMO_Volue_cubic_ang 620.55

PM7_Electron_Affinity_ev 1.156

PM7_Ionization_Energy_ev 9.088

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -5.122

PM7_Electronigativity_ev 5.122

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 3.3074740292486133

OPENEYE_Name 3-[(2~{R})-3-(4-methylsulfonylpiperazin-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]benzamidine

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)S(=O)(=O)C)Cc4cccc(c4)C(=N)N

Canonical_SMILES O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCN(CC1)S(=O)(=O)C

InChI 1/C25H29N5O5S2/c1-36(32,33)30-13-11-29(12-14-30)25(31)23(16-18-5-4-8-21(15-18)24(26)27)28-37(34,35)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,28H,11-14,16H2,1H3,(H3,26,27)/f/h26H,27H2

InChI_3D 1S/C25H29N5O5S2/c1-36(32,33)30-13-11-29(12-14-30)25(31)23(16-18-5-4-8-21(15-18)24(26)27)28-37(34,35)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,28H,11-14,16H2,1H3,(H3,26,27)/t23-/m1/s1

AuxInfo 1/1/N:23,1,2,3,8,4,5,7,6,9,19,20,21,22,11,24,10,15,12,13,14,16,25,17,18,26,29,30,27,28,31,34,35,32,33,37,36/E:(11,12)(13,14)(26,27)(32,33)(34,35)/F:m/E:(11,12)(13,14)(32,33)(34,35)/CRV:36.6,37.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;s19;s20;;s15;s18s24;w17;s18s19s20;s21s22;s17;s25;d18;;;;;s16s30d32d33;s23s28d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s26;s29;s29;s30;/rC:6.0132,-3.7285,0;5.5101,-4.5993,0;-2.6071,-4.5053,0;5.5107,-2.8633,0;4.5046,-4.6048,0;4.0082,-1.994,0;-3.4717,-4.0028,0;-1.7366,-4.0027,0;3.0033,-1.9921,0;3.0043,-3.7368,0;-2.6041,-2.5002,0;4.5091,-2.8595,0;4.0071,-3.731,0;-3.4746,-3.0028,0;-1.7307,-2.9976,0;2.5014,-2.8636,0;-4.3414,-2.504,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.5126,0;-.8647,-2.4976,0;.0014,-1.9976,0;-5.2067,-3.0053,0;.8674,-.4976,0;.8674,1.5126,0;-4.3428,-1.504,0;.5014,-2.8636,0;1.7334,-1.9976,0;1.5014,-3.8636,0;1.5014,-1.8636,0;1.8674,2.5126,0;-.1326,2.5126,0;1.5014,-2.8636,0;.8674,2.5126,0;6.5132,-3.7279,0;5.7613,-5.0316,0;-2.6079,-5.0053,0;5.761,-2.4304,0;4.2545,-5.0378,0;4.2584,-1.561,0;-3.9047,-4.2528,0;-1.3043,-4.254,0;2.7535,-1.559,0;2.7554,-4.1704,0;-2.6056,-2.0002,0;-.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;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;-.2486,-1.5646,0;-5.6401,-2.7559,0;-3.9102,-1.2534,0;-4.7762,-1.2547,0;.2514,-3.2966,0;

Duplicates CHEMBL104192_s0_p0;CHEMBL107392_s0_p0;CHEMBL323101_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104192_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104192_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104192_s0_p0.sdf

Formula	C₂₅H₂₉N₅O₅S₂
MW	543.65
InChIKey	ROHIQEZPGXXMND-ITQUXBLFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.44
logP	4.3456
PSA	170.49
MR	149.916
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.02547
PM7_Total_Energy_ev	-6222.25819
PM7_Electronic_Energy_ev	-61731.63543
PM7_Dipole_Debye	10.77892
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.088
PM7_LUMO_Energy_ev	-1.156
PM7_COSMO_Area_square_ang	460.92
PM7_COSMO_Volue_cubic_ang	620.55
PM7_Electron_Affinity_ev	1.156
PM7_Ionization_Energy_ev	9.088
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-5.122
PM7_Electronigativity_ev	5.122
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	3.3074740292486133
OPENEYE_Name	3-[(2~{R})-3-(4-methylsulfonylpiperazin-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]benzamidine
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)S(=O)(=O)C)Cc4cccc(c4)C(=N)N
Canonical_SMILES	O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=N)N)N1CCN(CC1)S(=O)(=O)C
InChI	1/C25H29N5O5S2/c1-36(32,33)30-13-11-29(12-14-30)25(31)23(16-18-5-4-8-21(15-18)24(26)27)28-37(34,35)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,28H,11-14,16H2,1H3,(H3,26,27)/f/h26H,27H2
InChI_3D	1S/C25H29N5O5S2/c1-36(32,33)30-13-11-29(12-14-30)25(31)23(16-18-5-4-8-21(15-18)24(26)27)28-37(34,35)22-10-9-19-6-2-3-7-20(19)17-22/h2-10,15,17,23,28H,11-14,16H2,1H3,(H3,26,27)/t23-/m1/s1
AuxInfo	1/1/N:23,1,2,3,8,4,5,7,6,9,19,20,21,22,11,24,10,15,12,13,14,16,25,17,18,26,29,30,27,28,31,34,35,32,33,37,36/E:(11,12)(13,14)(26,27)(32,33)(34,35)/F:m/E:(11,12)(13,14)(32,33)(34,35)/CRV:36.6,37.6/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;s19;s20;;s15;s18s24;w17;s18s19s20;s21s22;s17;s25;d18;;;;;s16s30d32d33;s23s28d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s25;s26;s29;s29;s30;/rC:6.0132,-3.7285,0;5.5101,-4.5993,0;-2.6071,-4.5053,0;5.5107,-2.8633,0;4.5046,-4.6048,0;4.0082,-1.994,0;-3.4717,-4.0028,0;-1.7366,-4.0027,0;3.0033,-1.9921,0;3.0043,-3.7368,0;-2.6041,-2.5002,0;4.5091,-2.8595,0;4.0071,-3.731,0;-3.4746,-3.0028,0;-1.7307,-2.9976,0;2.5014,-2.8636,0;-4.3414,-2.504,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.5126,0;-.8647,-2.4976,0;.0014,-1.9976,0;-5.2067,-3.0053,0;.8674,-.4976,0;.8674,1.5126,0;-4.3428,-1.504,0;.5014,-2.8636,0;1.7334,-1.9976,0;1.5014,-3.8636,0;1.5014,-1.8636,0;1.8674,2.5126,0;-.1326,2.5126,0;1.5014,-2.8636,0;.8674,2.5126,0;6.5132,-3.7279,0;5.7613,-5.0316,0;-2.6079,-5.0053,0;5.761,-2.4304,0;4.2545,-5.0378,0;4.2584,-1.561,0;-3.9047,-4.2528,0;-1.3043,-4.254,0;2.7535,-1.559,0;2.7554,-4.1704,0;-2.6056,-2.0002,0;-.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;1.3674,3.5126,0;.3674,3.5126,0;.8674,4.0126,0;-1.1147,-2.0646,0;-.6147,-2.9306,0;-.2486,-1.5646,0;-5.6401,-2.7559,0;-3.9102,-1.2534,0;-4.7762,-1.2547,0;.2514,-3.2966,0;
Duplicates	CHEMBL104192_s0_p0;CHEMBL107392_s0_p0;CHEMBL323101_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104192_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104192_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104192_s0_p0.sdf