CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104930_s0_p0 (5122)

Formula C₂₁H₂₇N₅O₅S₂

MW 493.6

InChIKey YAKMXJXZAGEXAX-CQJXFFTONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

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 0

XLogP3 0

XLogP -0.61

logP 3.1924

PSA 170.49

MR 132.41

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.08589

PM7_Total_Energy_ev -5704.05218

PM7_Electronic_Energy_ev -52983.29485

PM7_Dipole_Debye 10.64145

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 431.45

PM7_COSMO_Volue_cubic_ang 560.57

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 8.841

PM7_Global_Hardness_ev 4.4205

PM7_Global_Softness_ev 0.22621875353466803

PM7_Chemical_Potential_ev -5.1105

PM7_Electronigativity_ev 5.1105

PM7_Back_Donation_Energy_ev -1.105125

PM7_Electrophilicity_ev 2.954101374278928

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

SMILES c1ccc(cc1)S(=O)(=O)NC(C(=O)N2CCN(CC2)S(=O)(=O)C)Cc3cccc(c3)C(=N)N

Canonical_SMILES O=C([C@H](NS(=O)(=O)c1ccccc1)Cc1cccc(c1)C(=N)N)N1CCN(CC1)S(=O)(=O)C

InChI 1/C21H27N5O5S2/c1-32(28,29)26-12-10-25(11-13-26)21(27)19(15-16-6-5-7-17(14-16)20(22)23)24-33(30,31)18-8-3-2-4-9-18/h2-9,14,19,24H,10-13,15H2,1H3,(H3,22,23)/f/h22H,23H2

InChI_3D 1S/C21H27N5O5S2/c1-32(28,29)26-12-10-25(11-13-26)21(27)19(15-16-6-5-7-17(14-16)20(22)23)24-33(30,31)18-8-3-2-4-9-18/h2-9,14,19,24H,10-13,15H2,1H3,(H3,22,23)/t19-/m1/s1

AuxInfo 1/1/N:19,1,2,3,4,6,5,7,8,15,16,17,18,9,20,11,10,12,21,13,14,22,25,26,23,24,27,30,31,28,29,33,32/E:(3,4)(8,9)(10,11)(12,13)(22,23)(28,29)(30,31)/F:m/E:(3,4)(8,9)(10,11)(12,13)(28,29)(30,31)/CRV:32.6,33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;s10;;;;s15;s16;;s11;s14s20;w13;s14s15s16;s17s18;s13;s21;d14;;;;;s12s26d28d29;s19s24d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s22;s25;s25;s26;/rC:4.5118,-2.8636,0;4.0143,-3.7311,0;4.0143,-1.9961,0;-2.6071,-4.5053,0;-3.4717,-4.0028,0;-1.7366,-4.0027,0;3.0091,-3.7311,0;3.0091,-1.9961,0;-2.6041,-2.5002,0;-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;5.0118,-2.8636,0;4.2649,-4.1638,0;4.2649,-1.5635,0;-2.6079,-5.0053,0;-3.9047,-4.2528,0;-1.3043,-4.254,0;2.7604,-4.1649,0;2.7604,-1.5624,0;-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 CHEMBL104930_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104930_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104930_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104930_s0_p0.sdf

Formula	C₂₁H₂₇N₅O₅S₂
MW	493.6
InChIKey	YAKMXJXZAGEXAX-CQJXFFTONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
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	0
XLogP3	0
XLogP	-0.61
logP	3.1924
PSA	170.49
MR	132.41
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.08589
PM7_Total_Energy_ev	-5704.05218
PM7_Electronic_Energy_ev	-52983.29485
PM7_Dipole_Debye	10.64145
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	431.45
PM7_COSMO_Volue_cubic_ang	560.57
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	8.841
PM7_Global_Hardness_ev	4.4205
PM7_Global_Softness_ev	0.22621875353466803
PM7_Chemical_Potential_ev	-5.1105
PM7_Electronigativity_ev	5.1105
PM7_Back_Donation_Energy_ev	-1.105125
PM7_Electrophilicity_ev	2.954101374278928
OPENEYE_Name	3-[(2~{R})-2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxo-propyl]benzamidine
SMILES	c1ccc(cc1)S(=O)(=O)NC(C(=O)N2CCN(CC2)S(=O)(=O)C)Cc3cccc(c3)C(=N)N
Canonical_SMILES	O=C([C@H](NS(=O)(=O)c1ccccc1)Cc1cccc(c1)C(=N)N)N1CCN(CC1)S(=O)(=O)C
InChI	1/C21H27N5O5S2/c1-32(28,29)26-12-10-25(11-13-26)21(27)19(15-16-6-5-7-17(14-16)20(22)23)24-33(30,31)18-8-3-2-4-9-18/h2-9,14,19,24H,10-13,15H2,1H3,(H3,22,23)/f/h22H,23H2
InChI_3D	1S/C21H27N5O5S2/c1-32(28,29)26-12-10-25(11-13-26)21(27)19(15-16-6-5-7-17(14-16)20(22)23)24-33(30,31)18-8-3-2-4-9-18/h2-9,14,19,24H,10-13,15H2,1H3,(H3,22,23)/t19-/m1/s1
AuxInfo	1/1/N:19,1,2,3,4,6,5,7,8,15,16,17,18,9,20,11,10,12,21,13,14,22,25,26,23,24,27,30,31,28,29,33,32/E:(3,4)(8,9)(10,11)(12,13)(22,23)(28,29)(30,31)/F:m/E:(3,4)(8,9)(10,11)(12,13)(28,29)(30,31)/CRV:32.6,33.6/rA:60cCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s4;s2;d3;;s5d9;d6s9;d7s8;s10;;;;s15;s16;;s11;s14s20;w13;s14s15s16;s17s18;s13;s21;d14;;;;;s12s26d28d29;s19s24d30d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s22;s25;s25;s26;/rC:4.5118,-2.8636,0;4.0143,-3.7311,0;4.0143,-1.9961,0;-2.6071,-4.5053,0;-3.4717,-4.0028,0;-1.7366,-4.0027,0;3.0091,-3.7311,0;3.0091,-1.9961,0;-2.6041,-2.5002,0;-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;5.0118,-2.8636,0;4.2649,-4.1638,0;4.2649,-1.5635,0;-2.6079,-5.0053,0;-3.9047,-4.2528,0;-1.3043,-4.254,0;2.7604,-4.1649,0;2.7604,-1.5624,0;-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	CHEMBL104930_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104930_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104930_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104930_s0_p0.sdf