CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199301_p7 (2542261)

Formula C₂₆H₃₈N₄O₆S

MW 534.67

InChIKey MREGZXBSECJSOO-FVHNHDLBNA-O

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 0.18

logP 3.2502

PSA 141.02

MR 145.546

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.04887

PM7_Total_Energy_ev -6396.01054

PM7_Electronic_Energy_ev -68596.8186

PM7_Dipole_Debye 16.7858

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.438

PM7_LUMO_Energy_ev -1.29

PM7_COSMO_Area_square_ang 458.35

PM7_COSMO_Volue_cubic_ang 651.99

PM7_Electron_Affinity_ev 1.29

PM7_Ionization_Energy_ev 6.438

PM7_Energy_Gap_ev 5.148

PM7_Global_Hardness_ev 2.574

PM7_Global_Softness_ev 0.3885003885003885

PM7_Chemical_Potential_ev -3.864

PM7_Electronigativity_ev 3.864

PM7_Back_Donation_Energy_ev -0.6435

PM7_Electrophilicity_ev 2.9002517482517485

OPENEYE_Name (3~{S},4~{R})-~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-[4-(oxidoamino)phenyl]sulfonyl-amino]propyl]-4-methyl-morpholin-4-ium-3-carboxamide

SMILES c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)N[O-])O)NC(=O)C3COCC[NH+]3C

Canonical_SMILES ONc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]1COCC[N@H+]1C)O)CC(C)C

InChI 1/C26H37N4O6S/c1-19(2)16-30(37(34,35)22-11-9-21(28-33)10-12-22)17-25(31)23(15-20-7-5-4-6-8-20)27-26(32)24-18-36-14-13-29(24)3/h4-12,19,23-25,28,31H,13-18H2,1-3H3,(H,27,32)/q-1/p+1/fC26H38N4O6S/h27,29H/q

InChI_3D 1S/C26H38N4O6S/c1-19(2)16-30(37(34,35)22-11-9-21(28-33)10-12-22)17-25(31)23(15-20-7-5-4-6-8-20)27-26(32)24-18-36-14-13-29(24)3/h4-12,19,23-25,28,31,33H,13-18H2,1-3H3,(H,27,32)/p+1/t23-,24-,25+/m0/s1

AuxInfo 1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,14,15,21,22,23,16,24,10,11,12,25,17,26,13,29,28,27,30,35,31,36,32,33,34,37/E:(1,2)(5,6)(7,8)(9,10)(11,12)(34,35)/F:m/E:m/CRV:33-1,37.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s13s16;;;;s10;;;s18s19s22;s21;s23s25;s14s17s20;s11;s13s25;s22s23;d13;;;s15s16;s26;s28;s12s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s29;s35;s27;/rC:7.8782,1.2131,0;7.2384,1.9817,0;7.538,.2727,0;6.2483,1.8081,0;6.5479,.0991,0;2.7288,-6.2967,0;1.6149,-4.9666,0;3.4995,-5.6513,0;2.3855,-4.3212,0;5.898,.8659,0;1.7905,-5.9511,0;3.3318,-4.6603,0;2.72,.1727,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;6.4009,-5.0014,0;7.6832,-4.405,0;.2255,-1.2642,0;4.1743,.5637,0;5.8044,-3.7191,0;4.6924,-2.3912,0;6.7438,-4.0621,0;4.347,-.4213,0;4.5197,-1.4062,0;.8675,-.4975,0;1.0238,-6.5931,0;3.362,-.594,0;4.8651,-3.3762,0;3.0629,1.1121,0;4.7405,-4.7849,0;3.4564,-3.2516,0;.8675,1.5129,0;3.5347,-1.5789,0;.0844,-6.2502,0;4.0984,-4.0182,0;8.3707,1.2995,0;7.4105,2.4511,0;7.8596,-.1101,0;5.9284,2.1923,0;6.3778,-.3711,0;2.8145,-6.7893,0;1.145,-4.7958,0;3.9687,-5.8242,0;2.2977,-3.8289,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;5.9312,-4.83,0;6.8706,-5.1729,0;6.2294,-5.4711,0;7.5117,-4.8747,0;7.8546,-3.9353,0;8.1529,-4.5764,0;.6088,-1.5852,0;-.0956,-1.6475,0;-.1579,-.9431,0;3.6818,.4774,0;4.088,1.0562,0;5.9759,-3.2494,0;5.633,-4.1888,0;5.1849,-2.3049,0;4.1999,-2.4776,0;6.9153,-3.5924,0;4.8395,-.3349,0;5.0122,-1.3199,0;1.1101,-7.0856,0;3.1906,-1.0637,0;3.3633,-2.0486,0;1.1885,-.8808,0;

Duplicates CHEMBL5199301_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199301_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199301_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199301_p7.sdf

Formula	C₂₆H₃₈N₄O₆S
MW	534.67
InChIKey	MREGZXBSECJSOO-FVHNHDLBNA-O
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	0.18
logP	3.2502
PSA	141.02
MR	145.546
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.04887
PM7_Total_Energy_ev	-6396.01054
PM7_Electronic_Energy_ev	-68596.8186
PM7_Dipole_Debye	16.7858
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.438
PM7_LUMO_Energy_ev	-1.29
PM7_COSMO_Area_square_ang	458.35
PM7_COSMO_Volue_cubic_ang	651.99
PM7_Electron_Affinity_ev	1.29
PM7_Ionization_Energy_ev	6.438
PM7_Energy_Gap_ev	5.148
PM7_Global_Hardness_ev	2.574
PM7_Global_Softness_ev	0.3885003885003885
PM7_Chemical_Potential_ev	-3.864
PM7_Electronigativity_ev	3.864
PM7_Back_Donation_Energy_ev	-0.6435
PM7_Electrophilicity_ev	2.9002517482517485
OPENEYE_Name	(3~{S},4~{R})-~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-[4-(oxidoamino)phenyl]sulfonyl-amino]propyl]-4-methyl-morpholin-4-ium-3-carboxamide
SMILES	c1ccc(cc1)CC(C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)N[O-])O)NC(=O)C3COCC[NH+]3C
Canonical_SMILES	ONc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]1COCC[N@H+]1C)O)CC(C)C
InChI	1/C26H37N4O6S/c1-19(2)16-30(37(34,35)22-11-9-21(28-33)10-12-22)17-25(31)23(15-20-7-5-4-6-8-20)27-26(32)24-18-36-14-13-29(24)3/h4-12,19,23-25,28,31H,13-18H2,1-3H3,(H,27,32)/q-1/p+1/fC26H38N4O6S/h27,29H/q
InChI_3D	1S/C26H38N4O6S/c1-19(2)16-30(37(34,35)22-11-9-21(28-33)10-12-22)17-25(31)23(15-20-7-5-4-6-8-20)27-26(32)24-18-36-14-13-29(24)3/h4-12,19,23-25,28,31,33H,13-18H2,1-3H3,(H,27,32)/p+1/t23-,24-,25+/m0/s1
AuxInfo	1/1/N:18,19,20,1,2,3,4,5,6,7,8,9,14,15,21,22,23,16,24,10,11,12,25,17,26,13,29,28,27,30,35,31,36,32,33,34,37/E:(1,2)(5,6)(7,8)(9,10)(11,12)(34,35)/F:m/E:m/CRV:33-1,37.6/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s13s16;;;;s10;;;s18s19s22;s21;s23s25;s14s17s20;s11;s13s25;s22s23;d13;;;s15s16;s26;s28;s12s30d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s28;s29;s35;s27;/rC:7.8782,1.2131,0;7.2384,1.9817,0;7.538,.2727,0;6.2483,1.8081,0;6.5479,.0991,0;2.7288,-6.2967,0;1.6149,-4.9666,0;3.4995,-5.6513,0;2.3855,-4.3212,0;5.898,.8659,0;1.7905,-5.9511,0;3.3318,-4.6603,0;2.72,.1727,0;;0,1.0052,0;1.735,1.0052,0;1.735,0,0;6.4009,-5.0014,0;7.6832,-4.405,0;.2255,-1.2642,0;4.1743,.5637,0;5.8044,-3.7191,0;4.6924,-2.3912,0;6.7438,-4.0621,0;4.347,-.4213,0;4.5197,-1.4062,0;.8675,-.4975,0;1.0238,-6.5931,0;3.362,-.594,0;4.8651,-3.3762,0;3.0629,1.1121,0;4.7405,-4.7849,0;3.4564,-3.2516,0;.8675,1.5129,0;3.5347,-1.5789,0;.0844,-6.2502,0;4.0984,-4.0182,0;8.3707,1.2995,0;7.4105,2.4511,0;7.8596,-.1101,0;5.9284,2.1923,0;6.3778,-.3711,0;2.8145,-6.7893,0;1.145,-4.7958,0;3.9687,-5.8242,0;2.2977,-3.8289,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9051,-.4702,0;5.9312,-4.83,0;6.8706,-5.1729,0;6.2294,-5.4711,0;7.5117,-4.8747,0;7.8546,-3.9353,0;8.1529,-4.5764,0;.6088,-1.5852,0;-.0956,-1.6475,0;-.1579,-.9431,0;3.6818,.4774,0;4.088,1.0562,0;5.9759,-3.2494,0;5.633,-4.1888,0;5.1849,-2.3049,0;4.1999,-2.4776,0;6.9153,-3.5924,0;4.8395,-.3349,0;5.0122,-1.3199,0;1.1101,-7.0856,0;3.1906,-1.0637,0;3.3633,-2.0486,0;1.1885,-.8808,0;
Duplicates	CHEMBL5199301_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199301_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199301_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199250-0005199499/CHEMBL5199301_p7.sdf