CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189453_p7 (2531528)

Formula C₂₅H₃₆N₄O₆S

MW 520.64

InChIKey GMHWTCSAXASLFK-AEUJPJKUNA-O

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -0.21

logP 3.2989

PSA 153.19

MR 140.645

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.54048

PM7_Total_Energy_ev -6246.66566

PM7_Electronic_Energy_ev -66703.05792

PM7_Dipole_Debye 7.15047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.765

PM7_LUMO_Energy_ev -0.371

PM7_COSMO_Area_square_ang 439.28

PM7_COSMO_Volue_cubic_ang 625.4

PM7_Electron_Affinity_ev 0.371

PM7_Ionization_Energy_ev 7.765

PM7_Energy_Gap_ev 7.394

PM7_Global_Hardness_ev 3.697

PM7_Global_Softness_ev 0.2704895861509332

PM7_Chemical_Potential_ev -4.068

PM7_Electronigativity_ev 4.068

PM7_Back_Donation_Energy_ev -0.92425

PM7_Electrophilicity_ev 2.2381152285637005

OPENEYE_Name (3~{S})-~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-[4-(oxidoamino)phenyl]sulfonyl-amino]propyl]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[NH2+]3

Canonical_SMILES ONc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]1COCC[NH2+]1)O)CC(C)C

InChI 1/C25H35N4O6S/c1-18(2)15-29(36(33,34)21-10-8-20(28-32)9-11-21)16-24(30)22(14-19-6-4-3-5-7-19)27-25(31)23-17-35-13-12-26-23/h3-11,18,22-24,26,28,30H,12-17H2,1-2H3,(H,27,31)/q-1/p+1/fC25H36N4O6S/h26-27H/q

InChI_3D 1S/C25H36N4O6S/c1-18(2)15-29(36(33,34)21-10-8-20(28-32)9-11-21)16-24(30)22(14-19-6-4-3-5-7-19)27-25(31)23-17-35-13-12-26-23/h3-11,18,22-24,26,28,30,32H,12-17H2,1-2H3,(H,27,31)/p+1/t22-,23-,24+/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,7,8,9,14,15,20,21,22,16,23,10,11,12,24,17,25,13,26,28,27,29,34,30,35,31,32,33,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)(33,34)/F:m/E:m/CRV:32-1,36.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s13s16;;;s10;;;s18s19s21;s20;s22s24;s14s17;s11;s13s24;s21s22;d13;;;s15s16;s25;s27;s12s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s34;s26;/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;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;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;1.1885,-.8808,0;1.1101,-7.0856,0;3.1906,-1.0637,0;3.3633,-2.0486,0;.5465,-.8808,0;

Duplicates CHEMBL5189453_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189453_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189453_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189453_p7.sdf

Formula	C₂₅H₃₆N₄O₆S
MW	520.64
InChIKey	GMHWTCSAXASLFK-AEUJPJKUNA-O
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-0.21
logP	3.2989
PSA	153.19
MR	140.645
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.54048
PM7_Total_Energy_ev	-6246.66566
PM7_Electronic_Energy_ev	-66703.05792
PM7_Dipole_Debye	7.15047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.765
PM7_LUMO_Energy_ev	-0.371
PM7_COSMO_Area_square_ang	439.28
PM7_COSMO_Volue_cubic_ang	625.4
PM7_Electron_Affinity_ev	0.371
PM7_Ionization_Energy_ev	7.765
PM7_Energy_Gap_ev	7.394
PM7_Global_Hardness_ev	3.697
PM7_Global_Softness_ev	0.2704895861509332
PM7_Chemical_Potential_ev	-4.068
PM7_Electronigativity_ev	4.068
PM7_Back_Donation_Energy_ev	-0.92425
PM7_Electrophilicity_ev	2.2381152285637005
OPENEYE_Name	(3~{S})-~{N}-[(1~{S},2~{R})-1-benzyl-2-hydroxy-3-[isobutyl-[4-(oxidoamino)phenyl]sulfonyl-amino]propyl]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[NH2+]3
Canonical_SMILES	ONc1ccc(cc1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@@H]1COCC[NH2+]1)O)CC(C)C
InChI	1/C25H35N4O6S/c1-18(2)15-29(36(33,34)21-10-8-20(28-32)9-11-21)16-24(30)22(14-19-6-4-3-5-7-19)27-25(31)23-17-35-13-12-26-23/h3-11,18,22-24,26,28,30H,12-17H2,1-2H3,(H,27,31)/q-1/p+1/fC25H36N4O6S/h26-27H/q
InChI_3D	1S/C25H36N4O6S/c1-18(2)15-29(36(33,34)21-10-8-20(28-32)9-11-21)16-24(30)22(14-19-6-4-3-5-7-19)27-25(31)23-17-35-13-12-26-23/h3-11,18,22-24,26,28,30,32H,12-17H2,1-2H3,(H,27,31)/p+1/t22-,23-,24+/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,7,8,9,14,15,20,21,22,16,23,10,11,12,24,17,25,13,26,28,27,29,34,30,35,31,32,33,36/E:(1,2)(4,5)(6,7)(8,9)(10,11)(33,34)/F:m/E:m/CRV:32-1,36.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s14;;s13s16;;;s10;;;s18s19s21;s20;s22s24;s14s17;s11;s13s24;s21s22;d13;;;s15s16;s25;s27;s12s29d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s34;s26;/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;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;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;1.1885,-.8808,0;1.1101,-7.0856,0;3.1906,-1.0637,0;3.3633,-2.0486,0;.5465,-.8808,0;
Duplicates	CHEMBL5189453_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189453_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189453_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189453_p7.sdf