CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191943_s0_p0 (105658)

Formula C₂₂H₄₀N₈O₉S

MW 592.67

InChIKey UADFBAYKKYBIBS-JETJXMBCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 79

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 11

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -4.98

logP -0.3143

PSA 324.45

MR 143.978

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -395.60168

PM7_Total_Energy_ev -7568.73086

PM7_Electronic_Energy_ev -76016.82155

PM7_Dipole_Debye 9.22864

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.405

PM7_LUMO_Energy_ev 0.213

PM7_COSMO_Area_square_ang 554.88

PM7_COSMO_Volue_cubic_ang 710.58

PM7_Electron_Affinity_ev -0.213

PM7_Ionization_Energy_ev 8.405

PM7_Energy_Gap_ev 8.618

PM7_Global_Hardness_ev 4.309

PM7_Global_Softness_ev 0.23207240659085634

PM7_Chemical_Potential_ev -4.096

PM7_Electronigativity_ev 4.096

PM7_Back_Donation_Energy_ev -1.07725

PM7_Electrophilicity_ev 1.9467644465073102

OPENEYE_Name (4~{S})-4-amino-5-[[(1~{S})-1-[[2-[[(1~{S})-1-[[(1~{S},2~{R})-1-carboxy-2-hydroxy-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-5-oxo-pentanoic acid

SMILES C(=O)(CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)N)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)N)CCCNC(=N)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/h24,26-30,33,38H,25H2

InChI_3D 1S/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)/t11-,12+,13+,14+,17+/m1/s1

AuxInfo 1/1/N:8,9,13,14,12,11,15,16,17,10,22,19,18,20,1,5,21,3,2,4,6,7,25,23,24,30,26,27,28,29,39,31,35,37,33,32,34,36,38,40/E:(24,25)(33,34)(38,39)/F:8,9,13,14,12,11,15,16,17,10,22,19,18,20,1,5,21,3,2,4,6,7,25,23,24,30,26,27,28,29,39,31,37,35,33,32,34,38,36,40/rA:80cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s5;s11;;s13;;s13;s15;s2s14;s3s12;s4s15;s6;s8s21;w7;s7;s19;s2s10;s1s20;s3s18;s4s21;s7s16;d1;d2;d3;d4;d5;d6;s5;s6;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;s24;s24;s25;s25;s26;s27;s28;s29;s30;s37;s38;s39;/rC:;-.5,-2.5981,0;-2.7321,-3.4641,0;-.866,2.2321,0;-6.1962,-1.4641,0;-1.2321,4.5981,0;3.3301,-4.9641,0;-2.7321,2,0;2,5.1962,0;-.5,-.866,0;-5.3301,-1.9641,0;-4.4641,-2.4641,0;.7321,-4.4641,0;-.134,-3.9641,0;.5,2.5981,0;1.5981,-4.9641,0;1,3.4641,0;-1,-3.4641,0;-3.5981,-2.9641,0;0,1.7321,0;-1.7321,3.7321,0;-2.2321,2.866,0;4.1962,-5.4641,0;3.3301,-3.9641,0;-4.0981,-3.8301,0;-1,-1.7321,0;-.5,.866,0;-1.866,-2.9641,0;-.866,3.2321,0;2.4641,-5.4641,0;1,0,0;.5,-2.5981,0;-2.7321,-4.4641,0;-1.7321,1.7321,0;-6.1962,-.4641,0;-.2321,4.5981,0;-7.0622,-1.9641,0;-1.7321,5.4641,0;-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;-.067,-1.116,0;-.933,-.616,0;-5.0801,-1.5311,0;-5.5801,-2.3971,0;-4.2141,-2.0311,0;-4.7141,-2.8971,0;.9821,-4.0311,0;.4821,-4.8971,0;-.384,-4.3971,0;.116,-3.5311,0;.067,2.8481,0;.933,2.3481,0;1.8481,-4.5311,0;1.3481,-5.3971,0;1.433,3.2141,0;.567,3.7141,0;-1.25,-3.8971,0;-3.3481,-2.5311,0;.433,1.4821,0;-2.1651,3.9821,0;-1.799,2.616,0;4.1962,-5.9641,0;3.7631,-3.7141,0;2.8971,-3.7141,0;-3.8481,-4.2631,0;-4.5981,-3.8301,0;-1.5,-1.7321,0;-1,.866,0;-1.866,-2.4641,0;-.433,3.4821,0;2.4641,-5.9641,0;-7.4952,-1.7141,0;-1.482,5.8971,0;-3.5311,3.116,0;

Duplicates ChEBI191943_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191943_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191943_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191943_s0_p0.sdf

Formula	C₂₂H₄₀N₈O₉S
MW	592.67
InChIKey	UADFBAYKKYBIBS-JETJXMBCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	79
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	11
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-4.98
logP	-0.3143
PSA	324.45
MR	143.978
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-395.60168
PM7_Total_Energy_ev	-7568.73086
PM7_Electronic_Energy_ev	-76016.82155
PM7_Dipole_Debye	9.22864
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.405
PM7_LUMO_Energy_ev	0.213
PM7_COSMO_Area_square_ang	554.88
PM7_COSMO_Volue_cubic_ang	710.58
PM7_Electron_Affinity_ev	-0.213
PM7_Ionization_Energy_ev	8.405
PM7_Energy_Gap_ev	8.618
PM7_Global_Hardness_ev	4.309
PM7_Global_Softness_ev	0.23207240659085634
PM7_Chemical_Potential_ev	-4.096
PM7_Electronigativity_ev	4.096
PM7_Back_Donation_Energy_ev	-1.07725
PM7_Electrophilicity_ev	1.9467644465073102
OPENEYE_Name	(4~{S})-4-amino-5-[[(1~{S})-1-[[2-[[(1~{S})-1-[[(1~{S},2~{R})-1-carboxy-2-hydroxy-propyl]carbamoyl]-3-methylsulfanyl-propyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-5-oxo-pentanoic acid
SMILES	C(=O)(CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)N)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)N)CCCNC(=N)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/h24,26-30,33,38H,25H2
InChI_3D	1S/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)/t11-,12+,13+,14+,17+/m1/s1
AuxInfo	1/1/N:8,9,13,14,12,11,15,16,17,10,22,19,18,20,1,5,21,3,2,4,6,7,25,23,24,30,26,27,28,29,39,31,35,37,33,32,34,36,38,40/E:(24,25)(33,34)(38,39)/F:8,9,13,14,12,11,15,16,17,10,22,19,18,20,1,5,21,3,2,4,6,7,25,23,24,30,26,27,28,29,39,31,37,35,33,32,34,38,36,40/rA:80cCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s5;s11;;s13;;s13;s15;s2s14;s3s12;s4s15;s6;s8s21;w7;s7;s19;s2s10;s1s20;s3s18;s4s21;s7s16;d1;d2;d3;d4;d5;d6;s5;s6;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;s24;s24;s25;s25;s26;s27;s28;s29;s30;s37;s38;s39;/rC:;-.5,-2.5981,0;-2.7321,-3.4641,0;-.866,2.2321,0;-6.1962,-1.4641,0;-1.2321,4.5981,0;3.3301,-4.9641,0;-2.7321,2,0;2,5.1962,0;-.5,-.866,0;-5.3301,-1.9641,0;-4.4641,-2.4641,0;.7321,-4.4641,0;-.134,-3.9641,0;.5,2.5981,0;1.5981,-4.9641,0;1,3.4641,0;-1,-3.4641,0;-3.5981,-2.9641,0;0,1.7321,0;-1.7321,3.7321,0;-2.2321,2.866,0;4.1962,-5.4641,0;3.3301,-3.9641,0;-4.0981,-3.8301,0;-1,-1.7321,0;-.5,.866,0;-1.866,-2.9641,0;-.866,3.2321,0;2.4641,-5.4641,0;1,0,0;.5,-2.5981,0;-2.7321,-4.4641,0;-1.7321,1.7321,0;-6.1962,-.4641,0;-.2321,4.5981,0;-7.0622,-1.9641,0;-1.7321,5.4641,0;-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;-.067,-1.116,0;-.933,-.616,0;-5.0801,-1.5311,0;-5.5801,-2.3971,0;-4.2141,-2.0311,0;-4.7141,-2.8971,0;.9821,-4.0311,0;.4821,-4.8971,0;-.384,-4.3971,0;.116,-3.5311,0;.067,2.8481,0;.933,2.3481,0;1.8481,-4.5311,0;1.3481,-5.3971,0;1.433,3.2141,0;.567,3.7141,0;-1.25,-3.8971,0;-3.3481,-2.5311,0;.433,1.4821,0;-2.1651,3.9821,0;-1.799,2.616,0;4.1962,-5.9641,0;3.7631,-3.7141,0;2.8971,-3.7141,0;-3.8481,-4.2631,0;-4.5981,-3.8301,0;-1.5,-1.7321,0;-1,.866,0;-1.866,-2.4641,0;-.433,3.4821,0;2.4641,-5.9641,0;-7.4952,-1.7141,0;-1.482,5.8971,0;-3.5311,3.116,0;
Duplicates	ChEBI191943_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191943_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191943_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191943_s0_p0.sdf