CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187352_s0_p0 (101781)

Formula C₂₆H₃₃N₃O₉S

MW 563.62

InChIKey JNRIFFHOEPGQHL-LZPADWPHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 73

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -3.93

logP 2.1385

PSA 233.81

MR 143.101

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -351.09449

PM7_Total_Energy_ev -7033.17913

PM7_Electronic_Energy_ev -68366.55522

PM7_Dipole_Debye 3.48897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.677

PM7_LUMO_Energy_ev -0.142

PM7_COSMO_Area_square_ang 526.99

PM7_COSMO_Volue_cubic_ang 678.01

PM7_Electron_Affinity_ev 0.142

PM7_Ionization_Energy_ev 8.677

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -4.4095

PM7_Electronigativity_ev 4.4095

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 2.2781125073227884

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-3-(4-hydroxy-2-methoxy-phenyl)-1-phenyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(cc1)C(C(Cc2ccc(cc2OC)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES COc1cc(O)ccc1C[C@@H]([C@@H](c1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)O

InChI 1/C26H33N3O9S/c1-38-21-12-17(30)8-7-16(21)11-20(31)24(15-5-3-2-4-6-15)39-14-19(25(35)28-13-23(33)34)29-22(32)10-9-18(27)26(36)37/h2-8,12,18-20,24,30-31H,9-11,13-14,27H2,1H3,(H,28,35)(H,29,32)(H,33,34)(H,36,37)/f/h28-29,33,36H

InChI_3D 1S/C26H33N3O9S/c1-38-21-12-17(30)8-7-16(21)11-20(31)24(15-5-3-2-4-6-15)39-14-19(25(35)28-13-23(33)34)29-22(32)10-9-18(27)26(36)37/h2-8,12,18-20,24,30-31H,9-11,13-14,27H2,1H3,(H,28,35)(H,29,32)(H,33,34)(H,36,37)/t18-,19-,20+,24-/m1/s1

AuxInfo 1/1/N:17,1,2,3,4,5,6,7,21,19,18,8,20,22,9,10,11,25,24,26,12,13,15,23,14,16,27,28,29,34,37,30,32,35,31,33,36,38,39/E:(3,4)(5,6)(33,34)(36,37)/F:17,1,2,3,4,5,6,7,21,19,18,8,20,22,9,10,11,25,24,26,12,13,15,23,14,16,27,28,29,34,37,30,35,32,31,36,33,38,39/E:(3,4)(5,6)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;;;;;s10;s13;s15;s19;;s9;s14s22;s16s21;s18s23;s25;s14s20;s13s24;d13;d14;d15;d16;s11;s15;s16;s26;s12s17;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s28;s29;s34;s35;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5,3.8824,0;-4.5001,3.8825,0;-4.5051,2.1473,0;0,2.0104,0;-3,3.0104,0;-5.0051,3.0193,0;-3.5,2.1384,0;1.5,5.1444,0;-1,6.0104,0;-3.5,6.8764,0;4.5,4.1444,0;-3.5051,.4064,0;-2,3.0104,0;2.5,5.1444,0;-2.5,6.8764,0;3.5,5.1444,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;4.5,5.1444,0;-1,3.0104,0;5.5,5.1444,0;-1.5,6.8764,0;1,6.0104,0;1,4.2783,0;-1.5,5.1444,0;-4,6.0104,0;5.366,3.6444,0;-6.0051,3.0237,0;-4,7.7424,0;3.634,3.6444,0;-1,4.0104,0;-3.0026,1.2709,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2494,4.315,0;-4.7488,4.3162,0;-4.7577,1.7158,0;-3.9374,.6577,0;-3.0728,.1551,0;-3.7564,-.0259,0;-2,3.5104,0;-2,2.5104,0;2.5,4.6444,0;2.5,5.6444,0;-2.5,6.3764,0;-2.5,7.3764,0;3.5,4.6444,0;3.5,5.6444,0;.5,5.0104,0;-.5,5.0104,0;.5,3.0104,0;0,6.5104,0;4.5,5.6444,0;-1,2.5104,0;5.75,4.7114,0;5.75,5.5774,0;-1.25,7.3094,0;1.25,6.4434,0;-6.257,2.5918,0;-4.5,7.7424,0;3.634,3.1444,0;-1.433,4.2604,0;

Duplicates ChEBI187352_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187352_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187352_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187352_s0_p0.sdf

Formula	C₂₆H₃₃N₃O₉S
MW	563.62
InChIKey	JNRIFFHOEPGQHL-LZPADWPHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	73
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-3.93
logP	2.1385
PSA	233.81
MR	143.101
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-351.09449
PM7_Total_Energy_ev	-7033.17913
PM7_Electronic_Energy_ev	-68366.55522
PM7_Dipole_Debye	3.48897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.677
PM7_LUMO_Energy_ev	-0.142
PM7_COSMO_Area_square_ang	526.99
PM7_COSMO_Volue_cubic_ang	678.01
PM7_Electron_Affinity_ev	0.142
PM7_Ionization_Energy_ev	8.677
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-4.4095
PM7_Electronigativity_ev	4.4095
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	2.2781125073227884
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-3-(4-hydroxy-2-methoxy-phenyl)-1-phenyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)C(C(Cc2ccc(cc2OC)O)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	COc1cc(O)ccc1C[C@@H]([C@@H](c1ccccc1)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N)O
InChI	1/C26H33N3O9S/c1-38-21-12-17(30)8-7-16(21)11-20(31)24(15-5-3-2-4-6-15)39-14-19(25(35)28-13-23(33)34)29-22(32)10-9-18(27)26(36)37/h2-8,12,18-20,24,30-31H,9-11,13-14,27H2,1H3,(H,28,35)(H,29,32)(H,33,34)(H,36,37)/f/h28-29,33,36H
InChI_3D	1S/C26H33N3O9S/c1-38-21-12-17(30)8-7-16(21)11-20(31)24(15-5-3-2-4-6-15)39-14-19(25(35)28-13-23(33)34)29-22(32)10-9-18(27)26(36)37/h2-8,12,18-20,24,30-31H,9-11,13-14,27H2,1H3,(H,28,35)(H,29,32)(H,33,34)(H,36,37)/t18-,19-,20+,24-/m1/s1
AuxInfo	1/1/N:17,1,2,3,4,5,6,7,21,19,18,8,20,22,9,10,11,25,24,26,12,13,15,23,14,16,27,28,29,34,37,30,32,35,31,33,36,38,39/E:(3,4)(5,6)(33,34)(36,37)/F:17,1,2,3,4,5,6,7,21,19,18,8,20,22,9,10,11,25,24,26,12,13,15,23,14,16,27,28,29,34,37,30,35,32,31,36,33,38,39/E:(3,4)(5,6)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;;;;;;s10;s13;s15;s19;;s9;s14s22;s16s21;s18s23;s25;s14s20;s13s24;d13;d14;d15;d16;s11;s15;s16;s26;s12s17;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s28;s29;s34;s35;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-3.5,3.8824,0;-4.5001,3.8825,0;-4.5051,2.1473,0;0,2.0104,0;-3,3.0104,0;-5.0051,3.0193,0;-3.5,2.1384,0;1.5,5.1444,0;-1,6.0104,0;-3.5,6.8764,0;4.5,4.1444,0;-3.5051,.4064,0;-2,3.0104,0;2.5,5.1444,0;-2.5,6.8764,0;3.5,5.1444,0;0,5.0104,0;0,3.0104,0;0,6.0104,0;4.5,5.1444,0;-1,3.0104,0;5.5,5.1444,0;-1.5,6.8764,0;1,6.0104,0;1,4.2783,0;-1.5,5.1444,0;-4,6.0104,0;5.366,3.6444,0;-6.0051,3.0237,0;-4,7.7424,0;3.634,3.6444,0;-1,4.0104,0;-3.0026,1.2709,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.2494,4.315,0;-4.7488,4.3162,0;-4.7577,1.7158,0;-3.9374,.6577,0;-3.0728,.1551,0;-3.7564,-.0259,0;-2,3.5104,0;-2,2.5104,0;2.5,4.6444,0;2.5,5.6444,0;-2.5,6.3764,0;-2.5,7.3764,0;3.5,4.6444,0;3.5,5.6444,0;.5,5.0104,0;-.5,5.0104,0;.5,3.0104,0;0,6.5104,0;4.5,5.6444,0;-1,2.5104,0;5.75,4.7114,0;5.75,5.5774,0;-1.25,7.3094,0;1.25,6.4434,0;-6.257,2.5918,0;-4.5,7.7424,0;3.634,3.1444,0;-1.433,4.2604,0;
Duplicates	ChEBI187352_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187352_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187352_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187352_s0_p0.sdf