CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193893_s0_p7 (107220)

Formula C₂₀H₂₆N₃O₈S

MW 468.5

InChIKey RDVFRNFKMYFILS-NXBFPHLKNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 20

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 1

XLogP3 0

XLogP -3.44

logP -0.789

PSA 223.04

MR 116.364

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.84978

PM7_Total_Energy_ev -5908.2067

PM7_Electronic_Energy_ev -52004.08911

PM7_Dipole_Debye 15.50349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.803

PM7_LUMO_Energy_ev 1.013

PM7_COSMO_Area_square_ang 422.16

PM7_COSMO_Volue_cubic_ang 545.59

PM7_Electron_Affinity_ev -1.013

PM7_Ionization_Energy_ev 5.803

PM7_Energy_Gap_ev 6.816

PM7_Global_Hardness_ev 3.408

PM7_Global_Softness_ev 0.2934272300469484

PM7_Chemical_Potential_ev -2.395

PM7_Electronigativity_ev 2.395

PM7_Back_Donation_Energy_ev -0.852

PM7_Electrophilicity_ev 0.8415529636150235

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

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

Canonical_SMILES OC[C@H]([C@@H](c1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])C=O

InChI 1/C20H27N3O8S/c21-14(20(30)31)6-7-16(26)23-15(19(29)22-8-17(27)28)11-32-18(13(9-24)10-25)12-4-2-1-3-5-12/h1-5,9,13-15,18,25H,6-8,10-11,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-1/fC20H26N3O8S/h21-23H/q-1

InChI_3D 1S/C20H27N3O8S/c21-14(20(30)31)6-7-16(26)23-15(19(29)22-8-17(27)28)11-32-18(13(9-24)10-25)12-4-2-1-3-5-12/h1-5,9,13-15,18,25H,6-8,10-11,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p+1/t13-,14-,15-,18-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,14,12,13,7,15,16,6,18,20,19,8,10,17,9,11,21,22,23,24,31,25,27,29,26,28,30,32/E:(2,3)(4,5)(27,28)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s10;s12;;;s6;s7s15s17;s9s16;s11s14;s20;s9s13;s8s19;d7;d8;d9;d10;d11;s10;s11;s15;s16s17;s1;s2;s3;s4;s5;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s23;s31;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-3.866,1.5104,0;-3,4.0104,0;-3.866,6.5104,0;-2.866,-1.4896,0;-3.866,.5104,0;-3.866,5.5104,0;-3.866,-.4896,0;0,5.0104,0;-2,3.0104,0;0,3.0104,0;0,4.0104,0;-3,3.0104,0;-3.866,-1.4896,0;-3.866,-2.4896,0;-3.866,4.5104,0;-3,2.0104,0;1.5,4.8764,0;-4.7321,2.0104,0;-2.134,4.5104,0;-3,7.0104,0;-2.366,-.6236,0;-4.7321,7.0104,0;-2.366,-2.3556,0;0,6.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.25,3.5774,0;-4.366,.5104,0;-3.366,.5104,0;-3.366,5.5104,0;-4.366,5.5104,0;-4.366,-.4896,0;-3.366,-.4896,0;.5,5.0104,0;-.5,5.0104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-.5,4.0104,0;-3.5,3.0104,0;-4.366,-1.4896,0;-4.366,-2.4896,0;-3.366,-2.4896,0;-4.299,4.2604,0;-2.567,1.7604,0;.433,6.2604,0;-3.866,-2.9896,0;

Duplicates ChEBI193893_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193893_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193893_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193893_s0_p7.sdf

Formula	C₂₀H₂₆N₃O₈S
MW	468.5
InChIKey	RDVFRNFKMYFILS-NXBFPHLKNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	20
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	1
XLogP3	0
XLogP	-3.44
logP	-0.789
PSA	223.04
MR	116.364
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.84978
PM7_Total_Energy_ev	-5908.2067
PM7_Electronic_Energy_ev	-52004.08911
PM7_Dipole_Debye	15.50349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.803
PM7_LUMO_Energy_ev	1.013
PM7_COSMO_Area_square_ang	422.16
PM7_COSMO_Volue_cubic_ang	545.59
PM7_Electron_Affinity_ev	-1.013
PM7_Ionization_Energy_ev	5.803
PM7_Energy_Gap_ev	6.816
PM7_Global_Hardness_ev	3.408
PM7_Global_Softness_ev	0.2934272300469484
PM7_Chemical_Potential_ev	-2.395
PM7_Electronigativity_ev	2.395
PM7_Back_Donation_Energy_ev	-0.852
PM7_Electrophilicity_ev	0.8415529636150235
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{S},2~{S})-2-formyl-3-hydroxy-1-phenyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)C(C(C=O)CO)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC[C@H]([C@@H](c1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+])C=O
InChI	1/C20H27N3O8S/c21-14(20(30)31)6-7-16(26)23-15(19(29)22-8-17(27)28)11-32-18(13(9-24)10-25)12-4-2-1-3-5-12/h1-5,9,13-15,18,25H,6-8,10-11,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p-1/fC20H26N3O8S/h21-23H/q-1
InChI_3D	1S/C20H27N3O8S/c21-14(20(30)31)6-7-16(26)23-15(19(29)22-8-17(27)28)11-32-18(13(9-24)10-25)12-4-2-1-3-5-12/h1-5,9,13-15,18,25H,6-8,10-11,21H2,(H,22,29)(H,23,26)(H,27,28)(H,30,31)/p+1/t13-,14-,15-,18-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,14,12,13,7,15,16,6,18,20,19,8,10,17,9,11,21,22,23,24,31,25,27,29,26,28,30,32/E:(2,3)(4,5)(27,28)(30,31)/F:m/E:m/rA:58cCCCCCCCCCCCCCCCCCCCCN+NNOOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s8;s10;s12;;;s6;s7s15s17;s9s16;s11s14;s20;s9s13;s8s19;d7;d8;d9;d10;d11;s10;s11;s15;s16s17;s1;s2;s3;s4;s5;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s23;s31;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1,4.0104,0;-3.866,1.5104,0;-3,4.0104,0;-3.866,6.5104,0;-2.866,-1.4896,0;-3.866,.5104,0;-3.866,5.5104,0;-3.866,-.4896,0;0,5.0104,0;-2,3.0104,0;0,3.0104,0;0,4.0104,0;-3,3.0104,0;-3.866,-1.4896,0;-3.866,-2.4896,0;-3.866,4.5104,0;-3,2.0104,0;1.5,4.8764,0;-4.7321,2.0104,0;-2.134,4.5104,0;-3,7.0104,0;-2.366,-.6236,0;-4.7321,7.0104,0;-2.366,-2.3556,0;0,6.0104,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.25,3.5774,0;-4.366,.5104,0;-3.366,.5104,0;-3.366,5.5104,0;-4.366,5.5104,0;-4.366,-.4896,0;-3.366,-.4896,0;.5,5.0104,0;-.5,5.0104,0;-2,2.5104,0;-2,3.5104,0;.5,3.0104,0;-.5,4.0104,0;-3.5,3.0104,0;-4.366,-1.4896,0;-4.366,-2.4896,0;-3.366,-2.4896,0;-4.299,4.2604,0;-2.567,1.7604,0;.433,6.2604,0;-3.866,-2.9896,0;
Duplicates	ChEBI193893_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193893_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193893_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193893_s0_p7.sdf