CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193915_s0_p7 (107254)

Formula C₂₉H₃₆N₃O₈S

MW 586.68

InChIKey UKVKYHHVYZVKBW-RAHBRHFUNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -1.25

logP 1.2265

PSA 223.04

MR 155.272

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.45744

PM7_Total_Energy_ev -7149.12873

PM7_Electronic_Energy_ev -73117.64998

PM7_Dipole_Debye 13.39547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.999

PM7_LUMO_Energy_ev 1.053

PM7_COSMO_Area_square_ang 527.6

PM7_COSMO_Volue_cubic_ang 704.58

PM7_Electron_Affinity_ev -1.053

PM7_Ionization_Energy_ev 5.999

PM7_Energy_Gap_ev 7.052

PM7_Global_Hardness_ev 3.526

PM7_Global_Softness_ev 0.28360748723766305

PM7_Chemical_Potential_ev -2.473

PM7_Electronigativity_ev 2.473

PM7_Back_Donation_Energy_ev -0.8815

PM7_Electrophilicity_ev 0.867233267158253

OPENEYE_Name (2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{S})-2-hydroxy-3-oxo-5-phenyl-1-(2-phenylethyl)pentyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate

SMILES c1ccc(cc1)CCC(=O)C(C(CCc2ccccc2)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@H]([C@H](C(=O)CCc1ccccc1)O)CCc1ccccc1)CC[C@H](C(=O)O)[NH3+]

InChI 1/C29H37N3O8S/c30-21(29(39)40)13-16-25(34)32-22(28(38)31-17-26(35)36)18-41-24(15-12-20-9-5-2-6-10-20)27(37)23(33)14-11-19-7-3-1-4-8-19/h1-10,21-22,24,27,37H,11-18,30H2,(H,31,38)(H,32,34)(H,35,36)(H,39,40)/p-1/fC29H36N3O8S/h30-32H/q-1

InChI_3D 1S/C29H37N3O8S/c30-21(29(39)40)13-16-25(34)32-22(28(38)31-17-26(35)36)18-41-24(15-12-20-9-5-2-6-10-20)27(37)23(33)14-11-19-7-3-1-4-8-19/h1-10,21-22,24,27,37H,11-18,30H2,(H,31,38)(H,32,34)(H,35,36)(H,39,40)/p+1/t21-,22-,24+,27+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,18,19,24,20,23,21,22,25,11,12,28,27,13,29,14,16,26,15,17,30,31,32,33,34,36,38,40,35,37,39,41/E:(3,4)(5,6)(7,8)(9,10)(35,36)(39,40)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;s12;s13s18;s14;s16;s19;s21;;s13;s15s25;s17s24;s23s26;s28;s15s22;s14s27;d13;d14;d15;d16;d17;s16;s17;s26;s25s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s30;s31;s32;s40;s30;/rC:;-6.0712,8.5156,0;-.8675,.4975,0;.8675,.4975,0;-5.2066,9.0181,0;-6.0741,7.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3361,8.5155,0;-5.2036,7.013,0;0,2.0104,0;-4.3301,7.5104,0;0,5.0104,0;-1.0981,10.1085,0;.634,8.1085,0;3.232,7.6085,0;-4.1962,10.7425,0;0,3.0104,0;-3.4641,7.0104,0;0,4.0104,0;-1.9641,10.6085,0;2.366,8.1085,0;-2.5981,6.5104,0;-2.8301,11.1085,0;-.7321,7.7425,0;-.866,5.5104,0;-.2321,8.6085,0;-3.6962,11.6085,0;-1.7321,6.0104,0;-4.5622,12.1085,0;1.5,8.6085,0;-1.0981,9.1085,0;.866,5.5104,0;-.2321,10.6085,0;.634,7.1085,0;3.2321,6.6085,0;-3.6962,9.8764,0;4.0981,8.1085,0;-5.1962,10.7425,0;-1.366,4.6444,0;-1.2321,6.8764,0;0,-.5,0;-6.5042,8.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-5.2073,9.5181,0;-6.5075,7.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9038,8.7668,0;-5.205,6.513,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,7.4434,0;-3.7141,6.5774,0;.5,4.0104,0;-.5,4.0104,0;-1.7141,11.0415,0;-2.2141,10.1755,0;2.116,7.6755,0;2.616,8.5415,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-2.5801,11.5415,0;-3.0801,10.6755,0;-.299,7.4925,0;-1.1651,7.9925,0;-.616,5.9434,0;.0179,9.0415,0;-3.4462,12.0415,0;-1.9821,5.5774,0;-4.3122,12.5415,0;-4.8122,11.6755,0;1.5,9.1085,0;-1.5311,8.8585,0;-1.866,4.6444,0;-4.9952,12.3585,0;

Duplicates ChEBI193915_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193915_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193915_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193915_s0_p7.sdf

Formula	C₂₉H₃₆N₃O₈S
MW	586.68
InChIKey	UKVKYHHVYZVKBW-RAHBRHFUNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-1.25
logP	1.2265
PSA	223.04
MR	155.272
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.45744
PM7_Total_Energy_ev	-7149.12873
PM7_Electronic_Energy_ev	-73117.64998
PM7_Dipole_Debye	13.39547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.999
PM7_LUMO_Energy_ev	1.053
PM7_COSMO_Area_square_ang	527.6
PM7_COSMO_Volue_cubic_ang	704.58
PM7_Electron_Affinity_ev	-1.053
PM7_Ionization_Energy_ev	5.999
PM7_Energy_Gap_ev	7.052
PM7_Global_Hardness_ev	3.526
PM7_Global_Softness_ev	0.28360748723766305
PM7_Chemical_Potential_ev	-2.473
PM7_Electronigativity_ev	2.473
PM7_Back_Donation_Energy_ev	-0.8815
PM7_Electrophilicity_ev	0.867233267158253
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{S})-2-hydroxy-3-oxo-5-phenyl-1-(2-phenylethyl)pentyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)CCC(=O)C(C(CCc2ccccc2)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@H]([C@H](C(=O)CCc1ccccc1)O)CCc1ccccc1)CC[C@H](C(=O)O)[NH3+]
InChI	1/C29H37N3O8S/c30-21(29(39)40)13-16-25(34)32-22(28(38)31-17-26(35)36)18-41-24(15-12-20-9-5-2-6-10-20)27(37)23(33)14-11-19-7-3-1-4-8-19/h1-10,21-22,24,27,37H,11-18,30H2,(H,31,38)(H,32,34)(H,35,36)(H,39,40)/p-1/fC29H36N3O8S/h30-32H/q-1
InChI_3D	1S/C29H37N3O8S/c30-21(29(39)40)13-16-25(34)32-22(28(38)31-17-26(35)36)18-41-24(15-12-20-9-5-2-6-10-20)27(37)23(33)14-11-19-7-3-1-4-8-19/h1-10,21-22,24,27,37H,11-18,30H2,(H,31,38)(H,32,34)(H,35,36)(H,39,40)/p+1/t21-,22-,24+,27+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,18,19,24,20,23,21,22,25,11,12,28,27,13,29,14,16,26,15,17,30,31,32,33,34,36,38,40,35,37,39,41/E:(3,4)(5,6)(7,8)(9,10)(35,36)(39,40)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;s11;s12;s13s18;s14;s16;s19;s21;;s13;s15s25;s17s24;s23s26;s28;s15s22;s14s27;d13;d14;d15;d16;d17;s16;s17;s26;s25s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s30;s31;s32;s40;s30;/rC:;-6.0712,8.5156,0;-.8675,.4975,0;.8675,.4975,0;-5.2066,9.0181,0;-6.0741,7.5156,0;-.8675,1.5027,0;.8675,1.5027,0;-4.3361,8.5155,0;-5.2036,7.013,0;0,2.0104,0;-4.3301,7.5104,0;0,5.0104,0;-1.0981,10.1085,0;.634,8.1085,0;3.232,7.6085,0;-4.1962,10.7425,0;0,3.0104,0;-3.4641,7.0104,0;0,4.0104,0;-1.9641,10.6085,0;2.366,8.1085,0;-2.5981,6.5104,0;-2.8301,11.1085,0;-.7321,7.7425,0;-.866,5.5104,0;-.2321,8.6085,0;-3.6962,11.6085,0;-1.7321,6.0104,0;-4.5622,12.1085,0;1.5,8.6085,0;-1.0981,9.1085,0;.866,5.5104,0;-.2321,10.6085,0;.634,7.1085,0;3.2321,6.6085,0;-3.6962,9.8764,0;4.0981,8.1085,0;-5.1962,10.7425,0;-1.366,4.6444,0;-1.2321,6.8764,0;0,-.5,0;-6.5042,8.7656,0;-1.3001,.2469,0;1.3001,.2469,0;-5.2073,9.5181,0;-6.5075,7.2662,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.9038,8.7668,0;-5.205,6.513,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,7.4434,0;-3.7141,6.5774,0;.5,4.0104,0;-.5,4.0104,0;-1.7141,11.0415,0;-2.2141,10.1755,0;2.116,7.6755,0;2.616,8.5415,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-2.5801,11.5415,0;-3.0801,10.6755,0;-.299,7.4925,0;-1.1651,7.9925,0;-.616,5.9434,0;.0179,9.0415,0;-3.4462,12.0415,0;-1.9821,5.5774,0;-4.3122,12.5415,0;-4.8122,11.6755,0;1.5,9.1085,0;-1.5311,8.8585,0;-1.866,4.6444,0;-4.9952,12.3585,0;
Duplicates	ChEBI193915_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193915_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193915_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193915_s0_p7.sdf