CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186389_s0_p7 (100926)

Formula C₁₉H₂₆N₃O₈S

MW 456.49

InChIKey AAIQEZBVKSAGIR-VKPSEIEQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 20

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -4.03

logP -1.2432

PSA 226.2

MR 112.519

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.87936

PM7_Total_Energy_ev -5785.42862

PM7_Electronic_Energy_ev -48063.02607

PM7_Dipole_Debye 16.50254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.073

PM7_LUMO_Energy_ev 1.885

PM7_COSMO_Area_square_ang 429.48

PM7_COSMO_Volue_cubic_ang 522.05

PM7_Electron_Affinity_ev -1.885

PM7_Ionization_Energy_ev 6.073

PM7_Energy_Gap_ev 7.958

PM7_Global_Hardness_ev 3.979

PM7_Global_Softness_ev 0.25131942699170645

PM7_Chemical_Potential_ev -2.094

PM7_Electronigativity_ev 2.094

PM7_Back_Donation_Energy_ev -0.99475

PM7_Electrophilicity_ev 0.5509972354863031

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

SMILES c1ccc(cc1)C(C(CO)O)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+])O

InChI 1/C19H27N3O8S/c20-12(19(29)30)6-7-15(25)22-13(18(28)21-8-16(26)27)10-31-17(14(24)9-23)11-4-2-1-3-5-11/h1-5,12-14,17,23-24H,6-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/p-1/fC19H26N3O8S/h20-22H/q-1

InChI_3D 1S/C19H27N3O8S/c20-12(19(29)30)6-7-15(25)22-13(18(28)21-8-16(26)27)10-31-17(14(24)9-23)11-4-2-1-3-5-11/h1-5,12-14,17,23-24H,6-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/p+1/t12-,13-,14+,17-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,13,11,12,14,15,6,18,17,19,7,9,16,8,10,20,21,22,29,30,23,25,27,24,26,28,31/E:(2,3)(4,5)(26,27)(29,30)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s9;s11;;;s6;s8s15;s10s13;s14s16;s18;s8s12;s7s17;d7;d8;d9;d10;s9;s10;s14;s19;s15s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s29;s30;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-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;-3,3.0104,0;-3.866,-1.4896,0;0,4.0104,0;-3.866,-2.4896,0;-3.866,4.5104,0;-3,2.0104,0;-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;1,4.0104,0;-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;-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;-3.5,3.0104,0;-4.366,-1.4896,0;-.5,4.0104,0;-4.366,-2.4896,0;-3.366,-2.4896,0;-4.299,4.2604,0;-2.567,1.7604,0;-.433,6.2604,0;1.25,4.4434,0;-3.866,-2.9896,0;

Duplicates ChEBI186389_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186389_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186389_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186389_s0_p7.sdf

Formula	C₁₉H₂₆N₃O₈S
MW	456.49
InChIKey	AAIQEZBVKSAGIR-VKPSEIEQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	20
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-4.03
logP	-1.2432
PSA	226.2
MR	112.519
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.87936
PM7_Total_Energy_ev	-5785.42862
PM7_Electronic_Energy_ev	-48063.02607
PM7_Dipole_Debye	16.50254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.073
PM7_LUMO_Energy_ev	1.885
PM7_COSMO_Area_square_ang	429.48
PM7_COSMO_Volue_cubic_ang	522.05
PM7_Electron_Affinity_ev	-1.885
PM7_Ionization_Energy_ev	6.073
PM7_Energy_Gap_ev	7.958
PM7_Global_Hardness_ev	3.979
PM7_Global_Softness_ev	0.25131942699170645
PM7_Chemical_Potential_ev	-2.094
PM7_Electronigativity_ev	2.094
PM7_Back_Donation_Energy_ev	-0.99475
PM7_Electrophilicity_ev	0.5509972354863031
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R},2~{S})-2,3-dihydroxy-1-phenyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(cc1)C(C(CO)O)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+])O
InChI	1/C19H27N3O8S/c20-12(19(29)30)6-7-15(25)22-13(18(28)21-8-16(26)27)10-31-17(14(24)9-23)11-4-2-1-3-5-11/h1-5,12-14,17,23-24H,6-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/p-1/fC19H26N3O8S/h20-22H/q-1
InChI_3D	1S/C19H27N3O8S/c20-12(19(29)30)6-7-15(25)22-13(18(28)21-8-16(26)27)10-31-17(14(24)9-23)11-4-2-1-3-5-11/h1-5,12-14,17,23-24H,6-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/p+1/t12-,13-,14+,17-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,13,11,12,14,15,6,18,17,19,7,9,16,8,10,20,21,22,29,30,23,25,27,24,26,28,31/E:(2,3)(4,5)(26,27)(29,30)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCN+NNOOOOO-O-OOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s7;s9;s11;;;s6;s8s15;s10s13;s14s16;s18;s8s12;s7s17;d7;d8;d9;d10;s9;s10;s14;s19;s15s16;s1;s2;s3;s4;s5;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s29;s30;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-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;-3,3.0104,0;-3.866,-1.4896,0;0,4.0104,0;-3.866,-2.4896,0;-3.866,4.5104,0;-3,2.0104,0;-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;1,4.0104,0;-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;-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;-3.5,3.0104,0;-4.366,-1.4896,0;-.5,4.0104,0;-4.366,-2.4896,0;-3.366,-2.4896,0;-4.299,4.2604,0;-2.567,1.7604,0;-.433,6.2604,0;1.25,4.4434,0;-3.866,-2.9896,0;
Duplicates	ChEBI186389_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186389_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186389_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186389_s0_p7.sdf