CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193899_s0_p0 (107231)

Formula C₂₀H₂₇N₃O₈S

MW 469.51

InChIKey IERUMPBGQNWREC-BWFYOYSPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 59

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -4.64

logP 0.7706

PSA 221.42

MR 115.106

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -325.78727

PM7_Total_Energy_ev -5920.03623

PM7_Electronic_Energy_ev -52538.31194

PM7_Dipole_Debye 4.77655

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 424.51

PM7_COSMO_Volue_cubic_ang 550.95

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 8.63

PM7_Global_Hardness_ev 4.315

PM7_Global_Softness_ev 0.23174971031286212

PM7_Chemical_Potential_ev -4.672

PM7_Electronigativity_ev 4.672

PM7_Back_Donation_Energy_ev -1.07875

PM7_Electrophilicity_ev 2.529268134414832

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S})-1-[(~{S})-hydroxy(phenyl)methyl]-2-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)C(C(C(=O)C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

Canonical_SMILES O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]([C@H](c1ccccc1)O)C(=O)C)CC[C@H](C(=O)O)N

InChI 1/C20H27N3O8S/c1-11(24)18(17(28)12-5-3-2-4-6-12)32-10-14(19(29)22-9-16(26)27)23-15(25)8-7-13(21)20(30)31/h2-6,13-14,17-18,28H,7-10,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/f/h22-23,26,30H

InChI_3D 1S/C20H27N3O8S/c1-11(24)18(17(28)12-5-3-2-4-6-12)32-10-14(19(29)22-9-16(26)27)23-15(25)8-7-13(21)20(30)31/h2-6,13-14,17-18,28H,7-10,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t13-,14-,17+,18-/m1/s1

AuxInfo 1/1/N:12,1,2,3,4,5,15,13,14,16,7,6,20,19,8,10,17,18,9,11,21,22,23,24,25,27,29,31,26,28,30,32/E:(3,4)(5,6)(26,27)(30,31)/F:12,1,2,3,4,5,15,13,14,16,7,6,20,19,8,10,17,18,9,11,21,22,23,24,25,29,27,31,26,30,28,32/E:(3,4)(5,6)/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s8;s10;s13;;s6;s7s17;s9s16;s11s15;s20;s9s14;s8s19;d7;d8;d9;d10;d11;s10;s11;s17;s16s18;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s23;s29;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-4.5,4.8764,0;-3,3.0104,0;-3.866,.5104,0;-7.5,5.8764,0;-.866,5.5104,0;-5.5,4.8764,0;-3.866,1.5104,0;-6.5,4.8764,0;-2,4.0104,0;0,3.0104,0;0,4.0104,0;-3,4.0104,0;-7.5,4.8764,0;-8.5,4.8764,0;-3.866,2.5104,0;-4,4.0104,0;.866,5.5104,0;-4,5.7425,0;-2.134,2.5104,0;-3,.0104,0;-8.366,6.3764,0;-4.7321,.0104,0;-6.634,6.3764,0;1,3.0104,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,5.9434,0;-1.116,5.0774,0;-1.299,5.7604,0;-5.5,5.3764,0;-5.5,4.3764,0;-3.366,1.5104,0;-4.366,1.5104,0;-6.5,5.3764,0;-6.5,4.3764,0;-2,3.5104,0;-2,4.5104,0;-.5,3.0104,0;.5,4.0104,0;-3,4.5104,0;-7.5,4.3764,0;-8.75,5.3094,0;-8.75,4.4434,0;-4.299,2.7604,0;-4.25,3.5774,0;-4.7321,-.4896,0;-6.634,6.8764,0;1.25,3.4434,0;

Duplicates ChEBI193899_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193899_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193899_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193899_s0_p0.sdf

Formula	C₂₀H₂₇N₃O₈S
MW	469.51
InChIKey	IERUMPBGQNWREC-BWFYOYSPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	59
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-4.64
logP	0.7706
PSA	221.42
MR	115.106
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-325.78727
PM7_Total_Energy_ev	-5920.03623
PM7_Electronic_Energy_ev	-52538.31194
PM7_Dipole_Debye	4.77655
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	424.51
PM7_COSMO_Volue_cubic_ang	550.95
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	8.63
PM7_Global_Hardness_ev	4.315
PM7_Global_Softness_ev	0.23174971031286212
PM7_Chemical_Potential_ev	-4.672
PM7_Electronigativity_ev	4.672
PM7_Back_Donation_Energy_ev	-1.07875
PM7_Electrophilicity_ev	2.529268134414832
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{S})-1-[(~{S})-hydroxy(phenyl)methyl]-2-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)C(C(C(=O)C)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	O=C(N[C@@H](C(=O)NCC(=O)O)CS[C@@H]([C@H](c1ccccc1)O)C(=O)C)CC[C@H](C(=O)O)N
InChI	1/C20H27N3O8S/c1-11(24)18(17(28)12-5-3-2-4-6-12)32-10-14(19(29)22-9-16(26)27)23-15(25)8-7-13(21)20(30)31/h2-6,13-14,17-18,28H,7-10,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/f/h22-23,26,30H
InChI_3D	1S/C20H27N3O8S/c1-11(24)18(17(28)12-5-3-2-4-6-12)32-10-14(19(29)22-9-16(26)27)23-15(25)8-7-13(21)20(30)31/h2-6,13-14,17-18,28H,7-10,21H2,1H3,(H,22,29)(H,23,25)(H,26,27)(H,30,31)/t13-,14-,17+,18-/m1/s1
AuxInfo	1/1/N:12,1,2,3,4,5,15,13,14,16,7,6,20,19,8,10,17,18,9,11,21,22,23,24,25,27,29,31,26,28,30,32/E:(3,4)(5,6)(26,27)(30,31)/F:12,1,2,3,4,5,15,13,14,16,7,6,20,19,8,10,17,18,9,11,21,22,23,24,25,29,27,31,26,30,28,32/E:(3,4)(5,6)/rA:59cCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s8;s10;s13;;s6;s7s17;s9s16;s11s15;s20;s9s14;s8s19;d7;d8;d9;d10;d11;s10;s11;s17;s16s18;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s21;s22;s23;s29;s30;s31;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,5.0104,0;-4.5,4.8764,0;-3,3.0104,0;-3.866,.5104,0;-7.5,5.8764,0;-.866,5.5104,0;-5.5,4.8764,0;-3.866,1.5104,0;-6.5,4.8764,0;-2,4.0104,0;0,3.0104,0;0,4.0104,0;-3,4.0104,0;-7.5,4.8764,0;-8.5,4.8764,0;-3.866,2.5104,0;-4,4.0104,0;.866,5.5104,0;-4,5.7425,0;-2.134,2.5104,0;-3,.0104,0;-8.366,6.3764,0;-4.7321,.0104,0;-6.634,6.3764,0;1,3.0104,0;-1,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.616,5.9434,0;-1.116,5.0774,0;-1.299,5.7604,0;-5.5,5.3764,0;-5.5,4.3764,0;-3.366,1.5104,0;-4.366,1.5104,0;-6.5,5.3764,0;-6.5,4.3764,0;-2,3.5104,0;-2,4.5104,0;-.5,3.0104,0;.5,4.0104,0;-3,4.5104,0;-7.5,4.3764,0;-8.75,5.3094,0;-8.75,4.4434,0;-4.299,2.7604,0;-4.25,3.5774,0;-4.7321,-.4896,0;-6.634,6.8764,0;1.25,3.4434,0;
Duplicates	ChEBI193899_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193899_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193899_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193899_s0_p0.sdf