CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183208_s0_p7 (98072)

Formula C₂₆H₄₆N₈O₅S

MW 582.76

InChIKey ZDSVOHFDQKSTAY-INYJMJODNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 87

Number_Heavy_Atoms 40

Number_Rings 1

Number_Bonds 87

Rotat_Bonds 24

Unbranched_Chain 5

Chiral_Centers 4

ONatoms 13

HB_Donor 8

HB_Acceptor 5

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP -3.76

logP 0.385

PSA 281.07

MR 159.102

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 97.37335

PM7_Total_Energy_ev -6945.00193

PM7_Electronic_Energy_ev -78558.08699

PM7_Dipole_Debye 18.665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.664

PM7_LUMO_Energy_ev -5.225

PM7_COSMO_Area_square_ang 536.12

PM7_COSMO_Volue_cubic_ang 718.39

PM7_Electron_Affinity_ev 5.225

PM7_Ionization_Energy_ev 12.664

PM7_Energy_Gap_ev 7.439

PM7_Global_Hardness_ev 3.7195

PM7_Global_Softness_ev 0.2688533405027557

PM7_Chemical_Potential_ev -8.9445

PM7_Electronigativity_ev 8.9445

PM7_Back_Donation_Energy_ev -0.929875

PM7_Electrophilicity_ev 10.754682114531523

OPENEYE_Name (2~{S})-2-[[(2~{R})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]hexanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoate

SMILES c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(CCSC)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC[NH+]=C(N)N)[NH3+]

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCSC)NC(=O)[C@H](CCC[NH]=C(N)N)[NH3+]

InChI 1/C26H44N8O5S/c1-40-15-12-20(24(37)34-21(25(38)39)16-17-8-3-2-4-9-17)33-23(36)19(11-5-6-13-27)32-22(35)18(28)10-7-14-31-26(29)30/h2-4,8-9,18-21H,5-7,10-16,27-28H2,1H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)(H4,29,30,31)/p+2/fC26H46N8O5S/h27-28,31-34H,29-30H2/q+2

InChI_3D 1S/C26H45N8O5S/c1-40-15-12-20(24(37)34-21(25(38)39)16-17-8-3-2-4-9-17)33-23(36)19(11-5-6-13-27)32-22(35)18(28)10-7-14-31-26(29)30/h2-4,8-9,18-21,31H,5-7,10-16,27-30H2,1H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)/p+2/t18-,19-,20+,21-/m0/s1

AuxInfo 1/1/N:12,1,2,3,14,16,15,4,5,18,17,19,21,20,22,13,6,23,24,25,26,7,8,9,10,11,30,31,28,29,27,32,33,34,35,36,37,38,39,40/E:(3,4)(8,9)(29,30)(38,39)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;;;s14;s14;s15;;s15;s16;s19;s7s18;s8s17;s9s19;s10s13;d11s20;s11;s11;s21;s23;s7s24;s8s25;s9s26;d7;d8;d9;d10;s10;s12s22;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s27;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.4641,7.7425,0;-1.866,7.2425,0;-1.5,4.8764,0;1,4.0104,0;-3.8301,12.5726,0;1,9.2066,0;0,3.0104,0;-1.7321,9.4745,0;-4.3301,9.9745,0;-1.2321,10.3405,0;-2.2321,8.6085,0;-4.8301,9.1085,0;-.5,6.6085,0;-3.8301,10.8405,0;-.7321,11.2066,0;0,7.4745,0;-5.3301,8.2425,0;-2.7321,7.7425,0;-1,5.7425,0;0,4.0104,0;-3.3301,11.7066,0;-3.3301,13.4386,0;-4.8301,12.5726,0;-.2321,12.0726,0;-5.8301,7.3764,0;-3.5981,8.2425,0;-1.866,6.2425,0;-1,4.0104,0;-4.4641,6.7425,0;-1,7.7425,0;-2.5,4.8764,0;1.5,4.8764,0;1.5,3.1444,0;.5,8.3405,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.567,9.4566,0;1.433,8.9566,0;1.25,9.6396,0;.5,3.0104,0;-.5,3.0104,0;-2.1651,9.7245,0;-1.299,9.2245,0;-3.8971,9.7245,0;-4.7631,10.2245,0;-.799,10.0905,0;-1.6651,10.5905,0;-2.6651,8.8585,0;-1.799,8.3585,0;-5.2631,9.3585,0;-4.3971,8.8585,0;-.067,6.3585,0;-.933,6.8585,0;-3.3971,10.5905,0;-4.2631,11.0905,0;-.299,10.9566,0;-1.1651,11.4566,0;-.433,7.7245,0;.433,7.2245,0;-5.7631,8.4925,0;-2.9821,7.3094,0;-.567,5.4925,0;0,4.5104,0;-2.8301,13.4386,0;-3.5801,13.8716,0;-5.0801,13.0056,0;-5.0801,12.1396,0;-.6651,12.3226,0;.0179,12.5056,0;-6.2631,7.6264,0;-5.3971,7.1264,0;-3.5981,8.7425,0;-2.299,5.9925,0;-1.25,3.5774,0;-2.8301,11.7066,0;.201,11.8226,0;-6.0801,6.9434,0;

Duplicates ChEBI183208_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183208_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183208_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183208_s0_p7.sdf

Formula	C₂₆H₄₆N₈O₅S
MW	582.76
InChIKey	ZDSVOHFDQKSTAY-INYJMJODNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	87
Number_Heavy_Atoms	40
Number_Rings	1
Number_Bonds	87
Rotat_Bonds	24
Unbranched_Chain	5
Chiral_Centers	4
ONatoms	13
HB_Donor	8
HB_Acceptor	5
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	-3.76
logP	0.385
PSA	281.07
MR	159.102
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	97.37335
PM7_Total_Energy_ev	-6945.00193
PM7_Electronic_Energy_ev	-78558.08699
PM7_Dipole_Debye	18.665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.664
PM7_LUMO_Energy_ev	-5.225
PM7_COSMO_Area_square_ang	536.12
PM7_COSMO_Volue_cubic_ang	718.39
PM7_Electron_Affinity_ev	5.225
PM7_Ionization_Energy_ev	12.664
PM7_Energy_Gap_ev	7.439
PM7_Global_Hardness_ev	3.7195
PM7_Global_Softness_ev	0.2688533405027557
PM7_Chemical_Potential_ev	-8.9445
PM7_Electronigativity_ev	8.9445
PM7_Back_Donation_Energy_ev	-0.929875
PM7_Electrophilicity_ev	10.754682114531523
OPENEYE_Name	(2~{S})-2-[[(2~{R})-2-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-2-azaniumyl-5-(diaminomethyleneammonio)pentanoyl]amino]hexanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoate
SMILES	c1ccc(cc1)CC(C(=O)[O-])NC(=O)C(CCSC)NC(=O)C(CCCC[NH3+])NC(=O)C(CCC[NH+]=C(N)N)[NH3+]
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CCSC)NC(=O)[C@H](CCC[NH]=C(N)N)[NH3+]
InChI	1/C26H44N8O5S/c1-40-15-12-20(24(37)34-21(25(38)39)16-17-8-3-2-4-9-17)33-23(36)19(11-5-6-13-27)32-22(35)18(28)10-7-14-31-26(29)30/h2-4,8-9,18-21H,5-7,10-16,27-28H2,1H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)(H4,29,30,31)/p+2/fC26H46N8O5S/h27-28,31-34H,29-30H2/q+2
InChI_3D	1S/C26H45N8O5S/c1-40-15-12-20(24(37)34-21(25(38)39)16-17-8-3-2-4-9-17)33-23(36)19(11-5-6-13-27)32-22(35)18(28)10-7-14-31-26(29)30/h2-4,8-9,18-21,31H,5-7,10-16,27-30H2,1H3,(H,32,35)(H,33,36)(H,34,37)(H,38,39)/p+2/t18-,19-,20+,21-/m0/s1
AuxInfo	1/1/N:12,1,2,3,14,16,15,4,5,18,17,19,21,20,22,13,6,23,24,25,26,7,8,9,10,11,30,31,28,29,27,32,33,34,35,36,37,38,39,40/E:(3,4)(8,9)(29,30)(38,39)/F:m/E:m/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNN+N+NNNOOOOO-SHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;s6;;;s14;s14;s15;;s15;s16;s19;s7s18;s8s17;s9s19;s10s13;d11s20;s11;s11;s21;s23;s7s24;s8s25;s9s26;d7;d8;d9;d10;s10;s12s22;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s28;s28;s29;s29;s30;s30;s31;s31;s32;s33;s34;s27;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-4.4641,7.7425,0;-1.866,7.2425,0;-1.5,4.8764,0;1,4.0104,0;-3.8301,12.5726,0;1,9.2066,0;0,3.0104,0;-1.7321,9.4745,0;-4.3301,9.9745,0;-1.2321,10.3405,0;-2.2321,8.6085,0;-4.8301,9.1085,0;-.5,6.6085,0;-3.8301,10.8405,0;-.7321,11.2066,0;0,7.4745,0;-5.3301,8.2425,0;-2.7321,7.7425,0;-1,5.7425,0;0,4.0104,0;-3.3301,11.7066,0;-3.3301,13.4386,0;-4.8301,12.5726,0;-.2321,12.0726,0;-5.8301,7.3764,0;-3.5981,8.2425,0;-1.866,6.2425,0;-1,4.0104,0;-4.4641,6.7425,0;-1,7.7425,0;-2.5,4.8764,0;1.5,4.8764,0;1.5,3.1444,0;.5,8.3405,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.567,9.4566,0;1.433,8.9566,0;1.25,9.6396,0;.5,3.0104,0;-.5,3.0104,0;-2.1651,9.7245,0;-1.299,9.2245,0;-3.8971,9.7245,0;-4.7631,10.2245,0;-.799,10.0905,0;-1.6651,10.5905,0;-2.6651,8.8585,0;-1.799,8.3585,0;-5.2631,9.3585,0;-4.3971,8.8585,0;-.067,6.3585,0;-.933,6.8585,0;-3.3971,10.5905,0;-4.2631,11.0905,0;-.299,10.9566,0;-1.1651,11.4566,0;-.433,7.7245,0;.433,7.2245,0;-5.7631,8.4925,0;-2.9821,7.3094,0;-.567,5.4925,0;0,4.5104,0;-2.8301,13.4386,0;-3.5801,13.8716,0;-5.0801,13.0056,0;-5.0801,12.1396,0;-.6651,12.3226,0;.0179,12.5056,0;-6.2631,7.6264,0;-5.3971,7.1264,0;-3.5981,8.7425,0;-2.299,5.9925,0;-1.25,3.5774,0;-2.8301,11.7066,0;.201,11.8226,0;-6.0801,6.9434,0;
Duplicates	ChEBI183208_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183208_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183208_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183208_s0_p7.sdf