CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35043_p7 (11446)

Formula C₂₆H₃₇N₅O₅S₂

MW 563.73

InChIKey MEZPFQCSPHLLNE-VEORKLDJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.75

logP 5.1146

PSA 181.93

MR 155.542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.44303

PM7_Total_Energy_ev -6451.89528

PM7_Electronic_Energy_ev -70783.53291

PM7_Dipole_Debye 35.39998

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.312

PM7_LUMO_Energy_ev -1.305

PM7_COSMO_Area_square_ang 461.85

PM7_COSMO_Volue_cubic_ang 667.91

PM7_Electron_Affinity_ev 1.305

PM7_Ionization_Energy_ev 7.312

PM7_Energy_Gap_ev 6.007

PM7_Global_Hardness_ev 3.0035

PM7_Global_Softness_ev 0.33294489761944396

PM7_Chemical_Potential_ev -4.3085

PM7_Electronigativity_ev 4.3085

PM7_Back_Donation_Energy_ev -0.750875

PM7_Electrophilicity_ev 3.090256742134177

OPENEYE_Name (2~{S})-2-(benzenesulfonamido)-3-[[4-isopropyl-2-(4-piperidin-1-ium-4-yl-1-piperidyl)thiazole-5-carbonyl]amino]propanoate

SMILES c1ccc(cc1)S(=O)(=O)NC(C(=O)[O-])CNC(=O)c2c(nc(s2)N3CCC(CC3)C4CC[NH2+]CC4)C(C)C

Canonical_SMILES CC(c1nc(sc1C(=O)NC[C@@H](C(=O)O)NS(=O)(=O)c1ccccc1)N1CC[C@H](CC1)C1CC[NH2+]CC1)C

InChI 1/C26H37N5O5S2/c1-17(2)22-23(37-26(29-22)31-14-10-19(11-15-31)18-8-12-27-13-9-18)24(32)28-16-21(25(33)34)30-38(35,36)20-6-4-3-5-7-20/h3-7,17-19,21,27,30H,8-16H2,1-2H3,(H,28,32)(H,33,34)/f/h27-28H

InChI_3D 1S/C26H37N5O5S2/c1-17(2)22-23(37-26(29-22)31-14-10-19(11-15-31)18-8-12-27-13-9-18)24(32)28-16-21(25(33)34)30-38(35,36)20-6-4-3-5-7-20/h3-7,17-19,21,27,30H,8-16H2,1-2H3,(H,28,32)(H,33,34)/p+1/t21-/m0/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,12,13,14,15,16,17,18,19,24,25,20,21,6,26,8,7,10,11,9,28,30,27,31,29,32,33,36,34,35,37,38/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(33,34)(35,36)/F:m/E:m/CRV:38.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;;;;s12;s13;s14;s15;s12s13;s14s15s20;;;;s8s22s23;s11s24;s8d9;s16s17;s9s18s19;s10s24;s26;d10;d11;;;s11;s7s9;s6s31d34d35;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s28;s30;s31;s28;/rC:8.9097,-8.6505,0;8.5041,-9.5645,0;8.3257,-7.8387,0;7.5042,-9.6679,0;7.3258,-7.9421,0;6.91,-8.8572,0;1.1405,-5.3181,0;.1405,-5.3194,0;.642,-3.7771,0;2.1667,-6.7356,0;3.5242,-8.8392,0;-.8675,.4975,0;.8675,.4975,0;1.5095,-1.2642,0;-.2255,-1.2642,0;-.8675,1.5027,0;.8675,1.5027,0;1.5095,-2.2694,0;-.2255,-2.2694,0;;.642,-.7667,0;-1.2563,-5.5406,0;.3617,-6.7162,0;3.7478,-7.4428,0;-.4473,-6.1284,0;4.3342,-8.2528,0;-.1677,-4.3666,0;0,2.0104,0;.642,-2.7771,0;3.1614,-6.6328,0;4.9206,-9.0628,0;1.7584,-7.6484,0;2.6113,-8.4309,0;6.0181,-9.9547,0;5.8125,-7.9653,0;3.627,-9.8339,0;1.4541,-4.3682,0;5.9153,-8.96,0;9.4071,-8.5991,0;8.7978,-9.9691,0;8.5305,-7.3826,0;7.3014,-10.1249,0;7.0338,-7.5362,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.6796,-.794,0;2.002,-1.3505,0;-.7179,-1.3505,0;-.3956,-.794,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.0018,-2.1816,0;1.6824,-2.7385,0;-.3983,-2.7385,0;-.7177,-2.1816,0;-.321,-.3833,0;.9631,-.3833,0;-1.5502,-5.9451,0;-.9625,-5.1361,0;-1.6609,-5.2467,0;.0678,-7.1207,0;.6556,-6.3117,0;.7662,-7.0101,0;3.3428,-7.736,0;4.1528,-7.1496,0;-.7412,-6.5329,0;4.7392,-7.9596,0;-.3221,2.3928,0;3.3655,-6.1764,0;4.7164,-9.5193,0;.3221,2.3928,0;

Duplicates ChEBI35043_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35043_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35043_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35043_p7.sdf

Formula	C₂₆H₃₇N₅O₅S₂
MW	563.73
InChIKey	MEZPFQCSPHLLNE-VEORKLDJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.75
logP	5.1146
PSA	181.93
MR	155.542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.44303
PM7_Total_Energy_ev	-6451.89528
PM7_Electronic_Energy_ev	-70783.53291
PM7_Dipole_Debye	35.39998
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.312
PM7_LUMO_Energy_ev	-1.305
PM7_COSMO_Area_square_ang	461.85
PM7_COSMO_Volue_cubic_ang	667.91
PM7_Electron_Affinity_ev	1.305
PM7_Ionization_Energy_ev	7.312
PM7_Energy_Gap_ev	6.007
PM7_Global_Hardness_ev	3.0035
PM7_Global_Softness_ev	0.33294489761944396
PM7_Chemical_Potential_ev	-4.3085
PM7_Electronigativity_ev	4.3085
PM7_Back_Donation_Energy_ev	-0.750875
PM7_Electrophilicity_ev	3.090256742134177
OPENEYE_Name	(2~{S})-2-(benzenesulfonamido)-3-[[4-isopropyl-2-(4-piperidin-1-ium-4-yl-1-piperidyl)thiazole-5-carbonyl]amino]propanoate
SMILES	c1ccc(cc1)S(=O)(=O)NC(C(=O)[O-])CNC(=O)c2c(nc(s2)N3CCC(CC3)C4CC[NH2+]CC4)C(C)C
Canonical_SMILES	CC(c1nc(sc1C(=O)NC[C@@H](C(=O)O)NS(=O)(=O)c1ccccc1)N1CC[C@H](CC1)C1CC[NH2+]CC1)C
InChI	1/C26H37N5O5S2/c1-17(2)22-23(37-26(29-22)31-14-10-19(11-15-31)18-8-12-27-13-9-18)24(32)28-16-21(25(33)34)30-38(35,36)20-6-4-3-5-7-20/h3-7,17-19,21,27,30H,8-16H2,1-2H3,(H,28,32)(H,33,34)/f/h27-28H
InChI_3D	1S/C26H37N5O5S2/c1-17(2)22-23(37-26(29-22)31-14-10-19(11-15-31)18-8-12-27-13-9-18)24(32)28-16-21(25(33)34)30-38(35,36)20-6-4-3-5-7-20/h3-7,17-19,21,27,30H,8-16H2,1-2H3,(H,28,32)(H,33,34)/p+1/t21-/m0/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,12,13,14,15,16,17,18,19,24,25,20,21,6,26,8,7,10,11,9,28,30,27,31,29,32,33,36,34,35,37,38/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(33,34)(35,36)/F:m/E:m/CRV:38.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOO-SSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s7;;;;;;s12;s13;s14;s15;s12s13;s14s15s20;;;;s8s22s23;s11s24;s8d9;s16s17;s9s18s19;s10s24;s26;d10;d11;;;s11;s7s9;s6s31d34d35;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s26;s28;s30;s31;s28;/rC:8.9097,-8.6505,0;8.5041,-9.5645,0;8.3257,-7.8387,0;7.5042,-9.6679,0;7.3258,-7.9421,0;6.91,-8.8572,0;1.1405,-5.3181,0;.1405,-5.3194,0;.642,-3.7771,0;2.1667,-6.7356,0;3.5242,-8.8392,0;-.8675,.4975,0;.8675,.4975,0;1.5095,-1.2642,0;-.2255,-1.2642,0;-.8675,1.5027,0;.8675,1.5027,0;1.5095,-2.2694,0;-.2255,-2.2694,0;;.642,-.7667,0;-1.2563,-5.5406,0;.3617,-6.7162,0;3.7478,-7.4428,0;-.4473,-6.1284,0;4.3342,-8.2528,0;-.1677,-4.3666,0;0,2.0104,0;.642,-2.7771,0;3.1614,-6.6328,0;4.9206,-9.0628,0;1.7584,-7.6484,0;2.6113,-8.4309,0;6.0181,-9.9547,0;5.8125,-7.9653,0;3.627,-9.8339,0;1.4541,-4.3682,0;5.9153,-8.96,0;9.4071,-8.5991,0;8.7978,-9.9691,0;8.5305,-7.3826,0;7.3014,-10.1249,0;7.0338,-7.5362,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;1.6796,-.794,0;2.002,-1.3505,0;-.7179,-1.3505,0;-.3956,-.794,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;2.0018,-2.1816,0;1.6824,-2.7385,0;-.3983,-2.7385,0;-.7177,-2.1816,0;-.321,-.3833,0;.9631,-.3833,0;-1.5502,-5.9451,0;-.9625,-5.1361,0;-1.6609,-5.2467,0;.0678,-7.1207,0;.6556,-6.3117,0;.7662,-7.0101,0;3.3428,-7.736,0;4.1528,-7.1496,0;-.7412,-6.5329,0;4.7392,-7.9596,0;-.3221,2.3928,0;3.3655,-6.1764,0;4.7164,-9.5193,0;.3221,2.3928,0;
Duplicates	ChEBI35043_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35043_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35043_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35043_p7.sdf