CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186008_s0_p0 (100584)

Formula C₂₆H₃₁N₃O₉S

MW 561.61

InChIKey QAKYFDRGVDDPRP-ZBPRHOFLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 39

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -3.56

logP 2.0731

PSA 230.65

MR 141.5

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.72164

PM7_Total_Energy_ev -7005.60524

PM7_Electronic_Energy_ev -69402.03569

PM7_Dipole_Debye 4.07822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.735

PM7_LUMO_Energy_ev -0.552

PM7_COSMO_Area_square_ang 485.23

PM7_COSMO_Volue_cubic_ang 680.13

PM7_Electron_Affinity_ev 0.552

PM7_Ionization_Energy_ev 8.735

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -4.6435

PM7_Electronigativity_ev 4.6435

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 2.6349862214346818

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

SMILES c1ccc(cc1)C(C(C(=O)c2ccc(cc2)OC)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

Canonical_SMILES COc1ccc(cc1)C(=O)[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/C26H31N3O9S/c1-38-17-9-7-15(8-10-17)22(33)23(34)24(16-5-3-2-4-6-16)39-14-19(25(35)28-13-21(31)32)29-20(30)12-11-18(27)26(36)37/h2-10,18-19,23-24,34H,11-14,27H2,1H3,(H,28,35)(H,29,30)(H,31,32)(H,36,37)/f/h28-29,31,36H

InChI_3D 1S/C26H31N3O9S/c1-38-17-9-7-15(8-10-17)22(33)23(34)24(16-5-3-2-4-6-16)39-14-19(25(35)28-13-21(31)32)29-20(30)12-11-18(27)26(36)37/h2-10,18-19,23-24,34H,11-14,27H2,1H3,(H,28,35)(H,29,30)(H,31,32)(H,36,37)/t18-,19-,23+,24-/m1/s1

AuxInfo 1/1/N:18,1,2,3,6,7,4,5,8,9,21,19,20,22,10,11,12,26,25,14,16,13,24,23,15,17,27,28,29,31,33,35,30,37,32,34,36,38,39/E:(3,4)(5,6)(7,8)(9,10)(31,32)(36,37)/F:18,1,2,3,6,7,4,5,8,9,21,19,20,22,10,11,12,26,25,14,16,13,24,23,15,17,27,28,29,31,35,33,30,37,32,36,34,38,39/E:(3,4)(5,6)(7,8)(9,10)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;;;s14;s16;s19;;s11;s13s23;s15s22;s17s21;s26;s15s20;s14s25;d13;d14;d15;d16;d17;s16;s17;s24;s12s18;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s28;s29;s35;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;.8631,6.5104,0;1.7306,5.0079,0;-.8675,1.5027,0;.8675,1.5027,0;1.7337,7.013,0;2.6012,5.5105,0;.866,5.5104,0;0,2.0104,0;2.6071,6.5156,0;0,5.0104,0;-3.866,1.5104,0;-3,4.0104,0;-3.866,6.5104,0;-4.866,-1.4896,0;3.4731,8.0156,0;-3.866,.5104,0;-3.866,5.5104,0;-3.866,-.4896,0;-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;-.866,5.5104,0;-4.7321,2.0104,0;-2.134,4.5104,0;-3,7.0104,0;-5.366,-2.3556,0;-4.7321,7.0104,0;-5.366,-.6236,0;-1,4.0104,0;3.4731,7.0156,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4297,6.7598,0;1.7299,4.5079,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7322,7.513,0;3.0334,5.2592,0;2.9731,8.0156,0;3.9731,8.0156,0;3.4731,8.5156,0;-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;-2,3.5104,0;-2,2.5104,0;.5,3.0104,0;.5,4.0104,0;-3.5,3.0104,0;-3.366,-1.4896,0;-4.299,-2.7396,0;-3.433,-2.7396,0;-4.299,4.2604,0;-2.567,1.7604,0;-4.7321,7.5104,0;-5.866,-.6236,0;-1.25,4.4434,0;

Duplicates ChEBI186008_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186008_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186008_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186008_s0_p0.sdf

Formula	C₂₆H₃₁N₃O₉S
MW	561.61
InChIKey	QAKYFDRGVDDPRP-ZBPRHOFLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	39
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-3.56
logP	2.0731
PSA	230.65
MR	141.5
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.72164
PM7_Total_Energy_ev	-7005.60524
PM7_Electronic_Energy_ev	-69402.03569
PM7_Dipole_Debye	4.07822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.735
PM7_LUMO_Energy_ev	-0.552
PM7_COSMO_Area_square_ang	485.23
PM7_COSMO_Volue_cubic_ang	680.13
PM7_Electron_Affinity_ev	0.552
PM7_Ionization_Energy_ev	8.735
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-4.6435
PM7_Electronigativity_ev	4.6435
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	2.6349862214346818
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R},2~{S})-2-hydroxy-3-(4-methoxyphenyl)-3-oxo-1-phenyl-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(cc1)C(C(C(=O)c2ccc(cc2)OC)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
Canonical_SMILES	COc1ccc(cc1)C(=O)[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/C26H31N3O9S/c1-38-17-9-7-15(8-10-17)22(33)23(34)24(16-5-3-2-4-6-16)39-14-19(25(35)28-13-21(31)32)29-20(30)12-11-18(27)26(36)37/h2-10,18-19,23-24,34H,11-14,27H2,1H3,(H,28,35)(H,29,30)(H,31,32)(H,36,37)/f/h28-29,31,36H
InChI_3D	1S/C26H31N3O9S/c1-38-17-9-7-15(8-10-17)22(33)23(34)24(16-5-3-2-4-6-16)39-14-19(25(35)28-13-21(31)32)29-20(30)12-11-18(27)26(36)37/h2-10,18-19,23-24,34H,11-14,27H2,1H3,(H,28,35)(H,29,30)(H,31,32)(H,36,37)/t18-,19-,23+,24-/m1/s1
AuxInfo	1/1/N:18,1,2,3,6,7,4,5,8,9,21,19,20,22,10,11,12,26,25,14,16,13,24,23,15,17,27,28,29,31,33,35,30,37,32,34,36,38,39/E:(3,4)(5,6)(7,8)(9,10)(31,32)(36,37)/F:18,1,2,3,6,7,4,5,8,9,21,19,20,22,10,11,12,26,25,14,16,13,24,23,15,17,27,28,29,31,35,33,30,37,32,36,34,38,39/E:(3,4)(5,6)(7,8)(9,10)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;;;;s14;s16;s19;;s11;s13s23;s15s22;s17s21;s26;s15s20;s14s25;d13;d14;d15;d16;d17;s16;s17;s24;s12s18;s22s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s27;s28;s29;s35;s36;s37;/rC:;-.8675,.4975,0;.8675,.4975,0;.8631,6.5104,0;1.7306,5.0079,0;-.8675,1.5027,0;.8675,1.5027,0;1.7337,7.013,0;2.6012,5.5105,0;.866,5.5104,0;0,2.0104,0;2.6071,6.5156,0;0,5.0104,0;-3.866,1.5104,0;-3,4.0104,0;-3.866,6.5104,0;-4.866,-1.4896,0;3.4731,8.0156,0;-3.866,.5104,0;-3.866,5.5104,0;-3.866,-.4896,0;-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;-.866,5.5104,0;-4.7321,2.0104,0;-2.134,4.5104,0;-3,7.0104,0;-5.366,-2.3556,0;-4.7321,7.0104,0;-5.366,-.6236,0;-1,4.0104,0;3.4731,7.0156,0;-1,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;.4297,6.7598,0;1.7299,4.5079,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.7322,7.513,0;3.0334,5.2592,0;2.9731,8.0156,0;3.9731,8.0156,0;3.4731,8.5156,0;-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;-2,3.5104,0;-2,2.5104,0;.5,3.0104,0;.5,4.0104,0;-3.5,3.0104,0;-3.366,-1.4896,0;-4.299,-2.7396,0;-3.433,-2.7396,0;-4.299,4.2604,0;-2.567,1.7604,0;-4.7321,7.5104,0;-5.866,-.6236,0;-1.25,4.4434,0;
Duplicates	ChEBI186008_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186008_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186008_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186008_s0_p0.sdf