CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191852 (105593)

Formula C₂₂H₄₀N₈O₉S

MW 592.67

InChIKey UADFBAYKKYBIBS-YYFNSNFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 81

Rotat_Bonds 28

Unbranched_Chain 4

Chiral_Centers 5

ONatoms 17

HB_Donor 10

HB_Acceptor 9

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -3.9

logP -1.5172

PSA 328.24

MR 146.199

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -422.99676

PM7_Total_Energy_ev -7568.77313

PM7_Electronic_Energy_ev -83426.39352

PM7_Dipole_Debye 17.41823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.092

PM7_LUMO_Energy_ev -0.43

PM7_COSMO_Area_square_ang 501.43

PM7_COSMO_Volue_cubic_ang 685.83

PM7_Electron_Affinity_ev 0.43

PM7_Ionization_Energy_ev 8.092

PM7_Energy_Gap_ev 7.662

PM7_Global_Hardness_ev 3.831

PM7_Global_Softness_ev 0.26102845210127906

PM7_Chemical_Potential_ev -4.261

PM7_Electronigativity_ev 4.261

PM7_Back_Donation_Energy_ev -0.95775

PM7_Electrophilicity_ev 2.369632080396763

OPENEYE_Name (4~{S})-5-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[2-[[(1~{S})-1-[[(1~{S},2~{R})-1-carboxylato-2-hydroxy-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-2-oxo-ethyl]carbamoyl]butyl]amino]-4-azaniumyl-5-oxo-pentanoate

SMILES C(=O)(CNC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCC(=O)[O-])[NH3+])NC(C(=O)NC(C(=O)[O-])C(C)O)CCSC

Canonical_SMILES CSCC[C@@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CCCNC(=[NH2])N

InChI 1/C22H40N8O9S/c1-11(31)17(21(38)39)30-20(37)14(7-9-40-2)28-15(32)10-27-19(36)13(4-3-8-26-22(24)25)29-18(35)12(23)5-6-16(33)34/h11-14,17,31H,3-10,23H2,1-2H3,(H,27,36)(H,28,32)(H,29,35)(H,30,37)(H,33,34)(H,38,39)(H4,24,25,26)/f/h23,26-30H,24-25H2

InChI_3D 1S/C22H41N8O9S/c1-11(31)17(21(38)39)30-20(37)14(7-9-40-2)28-15(32)10-27-19(36)13(4-3-8-26-22(24)25)29-18(35)12(23)5-6-16(33)34/h11-14,17,26,31H,3-10,23-25H2,1-2H3,(H,27,36)(H,28,32)(H,29,35)(H,30,37)(H,33,34)(H,38,39)/p+1/t11-,12+,13+,14+,17+/m1/s1

AuxInfo 1/1/N:8,9,13,14,12,11,15,16,17,10,22,20,18,19,1,5,21,4,2,3,6,7,30,23,29,28,24,25,26,27,39,33,31,37,36,34,35,32,38,40/E:(24,25)(33,34)(38,39)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+O-O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s5;s11;;s13;;s13;s15;s2s14;s3s15;s4s12;s6;s8s21;s7;s2s10;s1s19;s4s18;s3s21;s7s16;d7;s20;s5;s6;d1;d2;d3;d4;d5;d6;s22;s9s17;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s30;s39;/rC:;-.5,-2.5981,0;-.866,2.2321,0;2,-1.7321,0;3,1.268,0;-1.2321,4.5981,0;-.366,-7.0981,0;-2.7321,2,0;2,5.1962,0;-.5,-.866,0;3,.268,0;3,-.732,0;.5,-4.5981,0;.5,-3.5981,0;.5,2.5981,0;.5,-5.5981,0;1,3.4641,0;.5,-2.5981,0;0,1.7321,0;3,-1.732,0;-1.7321,3.7321,0;-2.2321,2.866,0;-.366,-8.0981,0;-1,-1.7321,0;-.5,.866,0;1.5,-2.5981,0;-.866,3.2321,0;.5,-6.5981,0;-1.232,-6.5981,0;3,-2.732,0;2.134,1.7679,0;-1.7321,5.4641,0;1,0,0;-1,-3.4641,0;-1.7321,1.7321,0;1.5,-.866,0;3.866,1.768,0;-.2321,4.5981,0;-3.0981,3.366,0;1.5,4.3301,0;-2.299,1.75,0;-2.9821,1.567,0;-3.1651,2.25,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-.933,-.616,0;-.067,-1.116,0;3.5,.268,0;2.5,.2679,0;3.5,-.732,0;2.5,-.7321,0;0,-4.5981,0;1,-4.5981,0;1,-3.5981,0;0,-3.5981,0;.067,2.8481,0;.933,2.3481,0;0,-5.5981,0;1,-5.5981,0;1.433,3.2141,0;.567,3.7141,0;.5,-2.0981,0;.433,1.4821,0;3.5,-1.732,0;-2.1651,3.9821,0;-1.799,2.616,0;-.799,-8.3481,0;.067,-8.3481,0;-1.5,-1.7321,0;-1,.866,0;1.75,-3.0311,0;-.433,3.4821,0;.933,-6.8481,0;-1.232,-6.0981,0;-1.6651,-6.8481,0;3.5,-2.732,0;2.5,-2.7321,0;3,-3.232,0;-3.5311,3.116,0;

Duplicates ChEBI191852;ChEBI191943_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191852.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191852.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191852.sdf

Formula	C₂₂H₄₀N₈O₉S
MW	592.67
InChIKey	UADFBAYKKYBIBS-YYFNSNFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	81
Rotat_Bonds	28
Unbranched_Chain	4
Chiral_Centers	5
ONatoms	17
HB_Donor	10
HB_Acceptor	9
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-3.9
logP	-1.5172
PSA	328.24
MR	146.199
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-422.99676
PM7_Total_Energy_ev	-7568.77313
PM7_Electronic_Energy_ev	-83426.39352
PM7_Dipole_Debye	17.41823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.092
PM7_LUMO_Energy_ev	-0.43
PM7_COSMO_Area_square_ang	501.43
PM7_COSMO_Volue_cubic_ang	685.83
PM7_Electron_Affinity_ev	0.43
PM7_Ionization_Energy_ev	8.092
PM7_Energy_Gap_ev	7.662
PM7_Global_Hardness_ev	3.831
PM7_Global_Softness_ev	0.26102845210127906
PM7_Chemical_Potential_ev	-4.261
PM7_Electronigativity_ev	4.261
PM7_Back_Donation_Energy_ev	-0.95775
PM7_Electrophilicity_ev	2.369632080396763
OPENEYE_Name	(4~{S})-5-[[(1~{S})-4-[[amino(azaniumylidene)methyl]amino]-1-[[2-[[(1~{S})-1-[[(1~{S},2~{R})-1-carboxylato-2-hydroxy-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-2-oxo-ethyl]carbamoyl]butyl]amino]-4-azaniumyl-5-oxo-pentanoate
SMILES	C(=O)(CNC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCC(=O)[O-])[NH3+])NC(C(=O)NC(C(=O)[O-])C(C)O)CCSC
Canonical_SMILES	CSCC[C@@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CCCNC(=[NH2])N
InChI	1/C22H40N8O9S/c1-11(31)17(21(38)39)30-20(37)14(7-9-40-2)28-15(32)10-27-19(36)13(4-3-8-26-22(24)25)29-18(35)12(23)5-6-16(33)34/h11-14,17,31H,3-10,23H2,1-2H3,(H,27,36)(H,28,32)(H,29,35)(H,30,37)(H,33,34)(H,38,39)(H4,24,25,26)/f/h23,26-30H,24-25H2
InChI_3D	1S/C22H41N8O9S/c1-11(31)17(21(38)39)30-20(37)14(7-9-40-2)28-15(32)10-27-19(36)13(4-3-8-26-22(24)25)29-18(35)12(23)5-6-16(33)34/h11-14,17,26,31H,3-10,23-25H2,1-2H3,(H,27,36)(H,28,32)(H,29,35)(H,30,37)(H,33,34)(H,38,39)/p+1/t11-,12+,13+,14+,17+/m1/s1
AuxInfo	1/1/N:8,9,13,14,12,11,15,16,17,10,22,20,18,19,1,5,21,4,2,3,6,7,30,23,29,28,24,25,26,27,39,33,31,37,36,34,35,32,38,40/E:(24,25)(33,34)(38,39)/F:m/E:m/rA:80cCCCCCCCCCCCCCCCCCCCCCCNNNNNNN+N+O-O-OOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s5;s11;;s13;;s13;s15;s2s14;s3s15;s4s12;s6;s8s21;s7;s2s10;s1s19;s4s18;s3s21;s7s16;d7;s20;s5;s6;d1;d2;d3;d4;d5;d6;s22;s9s17;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s23;s24;s25;s26;s27;s28;s29;s29;s30;s30;s30;s39;/rC:;-.5,-2.5981,0;-.866,2.2321,0;2,-1.7321,0;3,1.268,0;-1.2321,4.5981,0;-.366,-7.0981,0;-2.7321,2,0;2,5.1962,0;-.5,-.866,0;3,.268,0;3,-.732,0;.5,-4.5981,0;.5,-3.5981,0;.5,2.5981,0;.5,-5.5981,0;1,3.4641,0;.5,-2.5981,0;0,1.7321,0;3,-1.732,0;-1.7321,3.7321,0;-2.2321,2.866,0;-.366,-8.0981,0;-1,-1.7321,0;-.5,.866,0;1.5,-2.5981,0;-.866,3.2321,0;.5,-6.5981,0;-1.232,-6.5981,0;3,-2.732,0;2.134,1.7679,0;-1.7321,5.4641,0;1,0,0;-1,-3.4641,0;-1.7321,1.7321,0;1.5,-.866,0;3.866,1.768,0;-.2321,4.5981,0;-3.0981,3.366,0;1.5,4.3301,0;-2.299,1.75,0;-2.9821,1.567,0;-3.1651,2.25,0;1.567,5.4462,0;2.433,4.9462,0;2.25,5.6292,0;-.933,-.616,0;-.067,-1.116,0;3.5,.268,0;2.5,.2679,0;3.5,-.732,0;2.5,-.7321,0;0,-4.5981,0;1,-4.5981,0;1,-3.5981,0;0,-3.5981,0;.067,2.8481,0;.933,2.3481,0;0,-5.5981,0;1,-5.5981,0;1.433,3.2141,0;.567,3.7141,0;.5,-2.0981,0;.433,1.4821,0;3.5,-1.732,0;-2.1651,3.9821,0;-1.799,2.616,0;-.799,-8.3481,0;.067,-8.3481,0;-1.5,-1.7321,0;-1,.866,0;1.75,-3.0311,0;-.433,3.4821,0;.933,-6.8481,0;-1.232,-6.0981,0;-1.6651,-6.8481,0;3.5,-2.732,0;2.5,-2.7321,0;3,-3.232,0;-3.5311,3.116,0;
Duplicates	ChEBI191852;ChEBI191943_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191852.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191852.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191852.sdf