CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102388_p7 (2538)

Formula C₂₈H₄₁N₆O₇S

MW 605.73

InChIKey VBYZTXVWNAFRJB-DFBKBNFTNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 83

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 84

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 13

HB_Donor 7

HB_Acceptor 7

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -0.61

logP 1.6692

PSA 232.81

MR 157.666

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.18482

PM7_Total_Energy_ev -7350.07037

PM7_Electronic_Energy_ev -80578.75943

PM7_Dipole_Debye 2.07196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.556

PM7_LUMO_Energy_ev -2.608

PM7_COSMO_Area_square_ang 557.07

PM7_COSMO_Volue_cubic_ang 723.32

PM7_Electron_Affinity_ev 2.608

PM7_Ionization_Energy_ev 11.556

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -7.082

PM7_Electronigativity_ev 7.082

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 5.605132320071524

OPENEYE_Name [(1~{S})-2-[[2-[[2-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-carbamoyl-3-methyl-butyl]sulfamoyl]ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium

SMILES c1ccc(cc1)CC(CS(=O)(=O)NC(C(=O)N)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)[NH3+]

Canonical_SMILES CC(C[C@@H](C(=O)N)NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C

InChI 1/C28H40N6O7S/c1-18(2)12-24(27(30)38)34-42(40,41)17-21(13-19-6-4-3-5-7-19)33-26(37)16-31-25(36)15-32-28(39)23(29)14-20-8-10-22(35)11-9-20/h3-11,18,21,23-24,34-35H,12-17,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)/p+1/fC28H41N6O7S/h29,31-33H,30H2/q+1

InChI_3D 1S/C28H40N6O7S/c1-18(2)12-24(27(30)38)34-42(40,41)17-21(13-19-6-4-3-5-7-19)33-26(37)16-31-25(36)15-32-28(39)23(29)14-20-8-10-22(35)11-9-20/h3-11,18,21,23-24,34-35H,12-17,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)/p+1/t21-,23-,24-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,7,8,9,23,20,19,21,22,24,27,10,11,28,12,26,25,13,14,15,16,30,29,31,32,33,34,41,35,36,37,38,39,40,42/E:(1,2)(4,5)(6,7)(8,9)(10,11)(40,41)/F:m/E:m/CRV:42.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s11;s10;s13;s14;;;s15s23;s16s19;s17s18s23;s20s24;s15;s26;s13s22;s16s21;s14s28;s25;d13;d14;d15;d16;;;s12;s24s34d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s32;s33;s34;s41;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.3675,7.3739,0;6.6325,7.3739,0;8.3675,8.3791,0;6.6325,8.3791,0;0,2.0104,0;7.5,6.8764,0;7.5,8.8868,0;4,4.0104,0;1.5,4.8764,0;1.7321,8.0104,0;6.5,4.8764,0;-1,8.7425,0;-.634,10.1085,0;7.5,5.8764,0;0,3.0104,0;5,4.0104,0;2.5,4.8764,0;.366,8.3764,0;0,5.0104,0;.866,7.5104,0;7.5,4.8764,0;-.134,9.2425,0;0,4.0104,0;2.5981,7.5104,0;7.5,3.8764,0;3.5,4.8764,0;6,4.0104,0;1,4.0104,0;0,7.0104,0;3.5,3.1444,0;1,5.7425,0;1.7321,9.0104,0;6,5.7425,0;-1,6.0104,0;1,6.0104,0;7.5,9.8868,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.8001,7.1233,0;6.1999,7.1233,0;8.8012,8.6278,0;6.1988,8.6278,0;-.75,8.3094,0;-1.25,9.1755,0;-1.433,8.4925,0;-.201,10.3585,0;-1.067,9.8585,0;-.884,10.5415,0;7,5.8764,0;8,5.8764,0;-.5,3.0104,0;.5,3.0104,0;5,4.5104,0;5,3.5104,0;2.5,5.3764,0;2.5,4.3764,0;-.067,8.1264,0;.799,8.6264,0;-.5,5.0104,0;.5,5.0104,0;1.116,7.0774,0;8,4.8764,0;.299,9.4925,0;-.5,4.0104,0;2.5981,7.0104,0;3.0311,7.7604,0;7,3.8764,0;8,3.8764,0;3.75,5.3094,0;6.25,3.5774,0;1.25,3.5774,0;-.433,7.2604,0;7.933,10.1368,0;7.5,3.3764,0;

Duplicates CHEMBL102388_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102388_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102388_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102388_p7.sdf

Formula	C₂₈H₄₁N₆O₇S
MW	605.73
InChIKey	VBYZTXVWNAFRJB-DFBKBNFTNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	83
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	84
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	13
HB_Donor	7
HB_Acceptor	7
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-0.61
logP	1.6692
PSA	232.81
MR	157.666
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.18482
PM7_Total_Energy_ev	-7350.07037
PM7_Electronic_Energy_ev	-80578.75943
PM7_Dipole_Debye	2.07196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.556
PM7_LUMO_Energy_ev	-2.608
PM7_COSMO_Area_square_ang	557.07
PM7_COSMO_Volue_cubic_ang	723.32
PM7_Electron_Affinity_ev	2.608
PM7_Ionization_Energy_ev	11.556
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-7.082
PM7_Electronigativity_ev	7.082
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	5.605132320071524
OPENEYE_Name	[(1~{S})-2-[[2-[[2-[[(1~{S})-1-benzyl-2-[[(1~{S})-1-carbamoyl-3-methyl-butyl]sulfamoyl]ethyl]amino]-2-oxo-ethyl]amino]-2-oxo-ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]ammonium
SMILES	c1ccc(cc1)CC(CS(=O)(=O)NC(C(=O)N)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2ccc(cc2)O)[NH3+]
Canonical_SMILES	CC(C[C@@H](C(=O)N)NS(=O)(=O)C[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)[NH3+])C
InChI	1/C28H40N6O7S/c1-18(2)12-24(27(30)38)34-42(40,41)17-21(13-19-6-4-3-5-7-19)33-26(37)16-31-25(36)15-32-28(39)23(29)14-20-8-10-22(35)11-9-20/h3-11,18,21,23-24,34-35H,12-17,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)/p+1/fC28H41N6O7S/h29,31-33H,30H2/q+1
InChI_3D	1S/C28H40N6O7S/c1-18(2)12-24(27(30)38)34-42(40,41)17-21(13-19-6-4-3-5-7-19)33-26(37)16-31-25(36)15-32-28(39)23(29)14-20-8-10-22(35)11-9-20/h3-11,18,21,23-24,34-35H,12-17,29H2,1-2H3,(H2,30,38)(H,31,36)(H,32,39)(H,33,37)/p+1/t21-,23-,24-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,7,8,9,23,20,19,21,22,24,27,10,11,28,12,26,25,13,14,15,16,30,29,31,32,33,34,41,35,36,37,38,39,40,42/E:(1,2)(4,5)(6,7)(8,9)(10,11)(40,41)/F:m/E:m/CRV:42.6/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;;;;;s11;s10;s13;s14;;;s15s23;s16s19;s17s18s23;s20s24;s15;s26;s13s22;s16s21;s14s28;s25;d13;d14;d15;d16;;;s12;s24s34d39d40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s30;s31;s32;s33;s34;s41;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;8.3675,7.3739,0;6.6325,7.3739,0;8.3675,8.3791,0;6.6325,8.3791,0;0,2.0104,0;7.5,6.8764,0;7.5,8.8868,0;4,4.0104,0;1.5,4.8764,0;1.7321,8.0104,0;6.5,4.8764,0;-1,8.7425,0;-.634,10.1085,0;7.5,5.8764,0;0,3.0104,0;5,4.0104,0;2.5,4.8764,0;.366,8.3764,0;0,5.0104,0;.866,7.5104,0;7.5,4.8764,0;-.134,9.2425,0;0,4.0104,0;2.5981,7.5104,0;7.5,3.8764,0;3.5,4.8764,0;6,4.0104,0;1,4.0104,0;0,7.0104,0;3.5,3.1444,0;1,5.7425,0;1.7321,9.0104,0;6,5.7425,0;-1,6.0104,0;1,6.0104,0;7.5,9.8868,0;0,6.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;8.8001,7.1233,0;6.1999,7.1233,0;8.8012,8.6278,0;6.1988,8.6278,0;-.75,8.3094,0;-1.25,9.1755,0;-1.433,8.4925,0;-.201,10.3585,0;-1.067,9.8585,0;-.884,10.5415,0;7,5.8764,0;8,5.8764,0;-.5,3.0104,0;.5,3.0104,0;5,4.5104,0;5,3.5104,0;2.5,5.3764,0;2.5,4.3764,0;-.067,8.1264,0;.799,8.6264,0;-.5,5.0104,0;.5,5.0104,0;1.116,7.0774,0;8,4.8764,0;.299,9.4925,0;-.5,4.0104,0;2.5981,7.0104,0;3.0311,7.7604,0;7,3.8764,0;8,3.8764,0;3.75,5.3094,0;6.25,3.5774,0;1.25,3.5774,0;-.433,7.2604,0;7.933,10.1368,0;7.5,3.3764,0;
Duplicates	CHEMBL102388_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102388_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102388_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102388_p7.sdf