CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104192_s0_p7 (4337)

Formula C₂₅H₃₀N₅O₅S₂

MW 544.66

InChIKey ROHIQEZPGXXMND-YJDBLRMPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 67

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.44

logP 4.5598

PSA 172.66

MR 150.879

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.64277

PM7_Total_Energy_ev -6229.75232

PM7_Electronic_Energy_ev -61935.03872

PM7_Dipole_Debye 26.47002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.362

PM7_LUMO_Energy_ev -4.795

PM7_COSMO_Area_square_ang 472.78

PM7_COSMO_Volue_cubic_ang 623.06

PM7_Electron_Affinity_ev 4.795

PM7_Ionization_Energy_ev 11.362

PM7_Energy_Gap_ev 6.567

PM7_Global_Hardness_ev 3.2835

PM7_Global_Softness_ev 0.30455306837216384

PM7_Chemical_Potential_ev -8.0785

PM7_Electronigativity_ev 8.0785

PM7_Back_Donation_Energy_ev -0.820875

PM7_Electrophilicity_ev 9.93789588091975

OPENEYE_Name [amino-[3-[(2~{R})-3-(4-methylsulfonylpiperazin-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]phenyl]methylene]ammonium

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)S(=O)(=O)C)Cc4cccc(c4)C(=[NH2+])N

Canonical_SMILES O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=[NH2])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)/p+1/fC25H30N5O5S2/h26-27H2/q+1

InChI_3D 1S/C25H30N5O5S2/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,11-14,16,26-27H2,1H3/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:m/CRV:36.6,37.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;s19;s20;;s15;s18s24;d17;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;s26;/rC:-4.2784,-3.7285,0;-3.7753,-4.5993,0;5.2094,-3.0028,0;-3.7759,-2.8633,0;-2.7698,-4.6048,0;-2.2734,-1.994,0;5.2065,-4.0028,0;4.3389,-2.5002,0;-1.2685,-1.9921,0;-1.2695,-3.7368,0;3.4714,-4.0027,0;-2.7743,-2.8595,0;-2.2723,-3.731,0;4.3419,-4.5053,0;3.4655,-2.9976,0;-.7666,-2.8636,0;4.3434,-5.5053,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.5126,0;2.5994,-2.4976,0;1.7334,-1.9976,0;5.2101,-6.0041,0;.8674,-.4976,0;.8674,1.5126,0;3.4781,-6.0066,0;1.2334,-2.8636,0;.0014,-1.9976,0;.2334,-3.8636,0;.2334,-1.8636,0;1.8674,2.5126,0;-.1326,2.5126,0;.2334,-2.8636,0;.8674,2.5126,0;-4.7784,-3.7279,0;-4.0265,-5.0316,0;5.6428,-2.7534,0;-4.0262,-2.4304,0;-2.5197,-5.0378,0;-2.5236,-1.561,0;5.6395,-4.2528,0;4.3404,-2.0002,0;-1.0187,-1.559,0;-1.0206,-4.1704,0;3.0391,-4.254,0;-.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;2.8494,-2.0646,0;2.3494,-2.9306,0;1.9834,-1.5646,0;5.2109,-6.5041,0;3.0447,-5.7572,0;3.4788,-6.5066,0;1.4834,-3.2966,0;5.6428,-5.7534,0;

Duplicates CHEMBL104192_s0_p7;CHEMBL107392_s0_p7;CHEMBL323101_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104192_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104192_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104192_s0_p7.sdf

Formula	C₂₅H₃₀N₅O₅S₂
MW	544.66
InChIKey	ROHIQEZPGXXMND-YJDBLRMPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	67
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.44
logP	4.5598
PSA	172.66
MR	150.879
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.64277
PM7_Total_Energy_ev	-6229.75232
PM7_Electronic_Energy_ev	-61935.03872
PM7_Dipole_Debye	26.47002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.362
PM7_LUMO_Energy_ev	-4.795
PM7_COSMO_Area_square_ang	472.78
PM7_COSMO_Volue_cubic_ang	623.06
PM7_Electron_Affinity_ev	4.795
PM7_Ionization_Energy_ev	11.362
PM7_Energy_Gap_ev	6.567
PM7_Global_Hardness_ev	3.2835
PM7_Global_Softness_ev	0.30455306837216384
PM7_Chemical_Potential_ev	-8.0785
PM7_Electronigativity_ev	8.0785
PM7_Back_Donation_Energy_ev	-0.820875
PM7_Electrophilicity_ev	9.93789588091975
OPENEYE_Name	[amino-[3-[(2~{R})-3-(4-methylsulfonylpiperazin-1-yl)-2-(2-naphthylsulfonylamino)-3-oxo-propyl]phenyl]methylene]ammonium
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)NC(C(=O)N3CCN(CC3)S(=O)(=O)C)Cc4cccc(c4)C(=[NH2+])N
Canonical_SMILES	O=C([C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1cccc(c1)C(=[NH2])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)/p+1/fC25H30N5O5S2/h26-27H2/q+1
InChI_3D	1S/C25H30N5O5S2/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,11-14,16,26-27H2,1H3/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:m/CRV:36.6,37.6/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;s14;;;;s19;s20;;s15;s18s24;d17;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;s26;/rC:-4.2784,-3.7285,0;-3.7753,-4.5993,0;5.2094,-3.0028,0;-3.7759,-2.8633,0;-2.7698,-4.6048,0;-2.2734,-1.994,0;5.2065,-4.0028,0;4.3389,-2.5002,0;-1.2685,-1.9921,0;-1.2695,-3.7368,0;3.4714,-4.0027,0;-2.7743,-2.8595,0;-2.2723,-3.731,0;4.3419,-4.5053,0;3.4655,-2.9976,0;-.7666,-2.8636,0;4.3434,-5.5053,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.5126,0;2.5994,-2.4976,0;1.7334,-1.9976,0;5.2101,-6.0041,0;.8674,-.4976,0;.8674,1.5126,0;3.4781,-6.0066,0;1.2334,-2.8636,0;.0014,-1.9976,0;.2334,-3.8636,0;.2334,-1.8636,0;1.8674,2.5126,0;-.1326,2.5126,0;.2334,-2.8636,0;.8674,2.5126,0;-4.7784,-3.7279,0;-4.0265,-5.0316,0;5.6428,-2.7534,0;-4.0262,-2.4304,0;-2.5197,-5.0378,0;-2.5236,-1.561,0;5.6395,-4.2528,0;4.3404,-2.0002,0;-1.0187,-1.559,0;-1.0206,-4.1704,0;3.0391,-4.254,0;-.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;2.8494,-2.0646,0;2.3494,-2.9306,0;1.9834,-1.5646,0;5.2109,-6.5041,0;3.0447,-5.7572,0;3.4788,-6.5066,0;1.4834,-3.2966,0;5.6428,-5.7534,0;
Duplicates	CHEMBL104192_s0_p7;CHEMBL107392_s0_p7;CHEMBL323101_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104192_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104192_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104192_s0_p7.sdf