CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180886_s0_p0 (96671)

Formula C₁₉H₂₅N₃O₈S

MW 455.48

InChIKey QGAJBKQFGZCXRW-LLRTXWSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -5.11

logP 1.1153

PSA 221.42

MR 111.16

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.75239

PM7_Total_Energy_ev -5770.16916

PM7_Electronic_Energy_ev -49887.27896

PM7_Dipole_Debye 6.90201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -0.291

PM7_COSMO_Area_square_ang 409.28

PM7_COSMO_Volue_cubic_ang 534.69

PM7_Electron_Affinity_ev 0.291

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 8.369

PM7_Global_Hardness_ev 4.1845

PM7_Global_Softness_ev 0.2389771776795316

PM7_Chemical_Potential_ev -4.4755

PM7_Electronigativity_ev 4.4755

PM7_Back_Donation_Energy_ev -1.046125

PM7_Electrophilicity_ev 2.3933684131915403

OPENEYE_Name (2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R})-1-(2-hydroxyphenyl)-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

SMILES c1ccc(c(c1)C(CC=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O

Canonical_SMILES O=CC[C@H](c1ccccc1O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N

InChI 1/C19H25N3O8S/c20-12(19(29)30)5-6-16(25)22-13(18(28)21-9-17(26)27)10-31-15(7-8-23)11-3-1-2-4-14(11)24/h1-4,8,12-13,15,24H,5-7,9-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/f/h21-22,26,29H

InChI_3D 1S/C19H25N3O8S/c20-12(19(29)30)5-6-16(25)22-13(18(28)21-9-17(26)27)10-31-15(7-8-23)11-3-1-2-4-14(11)24/h1-4,8,12-13,15,24H,5-7,9-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t12-,13-,15-/m1/s1

AuxInfo 1/1/N:1,2,3,4,15,13,12,7,14,16,5,19,18,6,17,8,10,9,11,20,21,22,23,28,24,26,29,25,27,30,31/E:(26,27)(29,30)/F:1,2,3,4,15,13,12,7,14,16,5,19,18,6,17,8,10,9,11,20,21,22,23,28,24,29,26,25,30,27,31/rA:56cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s8;s10;s13;;s5s12;s9s16;s11s15;s19;s9s14;s8s18;d7;d8;d9;d10;d11;s6;s10;s11;s16s17;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s22;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;2.3569,-2.0998,0;4.0948,-.1049,0;6.6944,.3874,0;.2518,-4.4596,0;2.6025,2.4976,0;1.4894,-2.5972,0;5.8269,-.11,0;.6219,-3.0947,0;2.7299,.2651,0;1.735,2.0001,0;3.2273,-.6023,0;-.2456,-3.5921,0;-1.1131,-4.0896,0;4.9594,-.6075,0;2.3598,-1.0998,0;3.4729,3.995,0;3.2214,-2.6023,0;4.0978,.8951,0;6.6973,1.3874,0;-.2507,-5.3242,0;0,3.0104,0;7.5589,-.1151,0;1.2518,-4.4626,0;2.2324,1.1326,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9023,2.7438,0;2.3538,2.9313,0;2.8512,2.0638,0;1.7381,-3.031,0;1.2407,-2.1635,0;5.5781,.3237,0;6.0756,-.5438,0;.8706,-3.5284,0;.3732,-2.6609,0;3.1636,.5139,0;2.2961,.0164,0;1.4863,2.4339,0;3.476,-1.0361,0;-.4943,-3.1584,0;-1.1146,-4.5896,0;-1.5454,-3.8383,0;4.9579,-1.1075,0;1.9276,-.8485,0;-.433,3.2604,0;7.9927,.1336,0;1.5005,-4.8963,0;

Duplicates ChEBI180886_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180886_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180886_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180886_s0_p0.sdf

Formula	C₁₉H₂₅N₃O₈S
MW	455.48
InChIKey	QGAJBKQFGZCXRW-LLRTXWSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-5.11
logP	1.1153
PSA	221.42
MR	111.16
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.75239
PM7_Total_Energy_ev	-5770.16916
PM7_Electronic_Energy_ev	-49887.27896
PM7_Dipole_Debye	6.90201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-0.291
PM7_COSMO_Area_square_ang	409.28
PM7_COSMO_Volue_cubic_ang	534.69
PM7_Electron_Affinity_ev	0.291
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	8.369
PM7_Global_Hardness_ev	4.1845
PM7_Global_Softness_ev	0.2389771776795316
PM7_Chemical_Potential_ev	-4.4755
PM7_Electronigativity_ev	4.4755
PM7_Back_Donation_Energy_ev	-1.046125
PM7_Electrophilicity_ev	2.3933684131915403
OPENEYE_Name	(2~{R})-2-amino-5-[[(1~{S})-2-(carboxymethylamino)-1-[[(1~{R})-1-(2-hydroxyphenyl)-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid
SMILES	c1ccc(c(c1)C(CC=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
Canonical_SMILES	O=CC[C@H](c1ccccc1O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N
InChI	1/C19H25N3O8S/c20-12(19(29)30)5-6-16(25)22-13(18(28)21-9-17(26)27)10-31-15(7-8-23)11-3-1-2-4-14(11)24/h1-4,8,12-13,15,24H,5-7,9-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/f/h21-22,26,29H
InChI_3D	1S/C19H25N3O8S/c20-12(19(29)30)5-6-16(25)22-13(18(28)21-9-17(26)27)10-31-15(7-8-23)11-3-1-2-4-14(11)24/h1-4,8,12-13,15,24H,5-7,9-10,20H2,(H,21,28)(H,22,25)(H,26,27)(H,29,30)/t12-,13-,15-/m1/s1
AuxInfo	1/1/N:1,2,3,4,15,13,12,7,14,16,5,19,18,6,17,8,10,9,11,20,21,22,23,28,24,26,29,25,27,30,31/E:(26,27)(29,30)/F:1,2,3,4,15,13,12,7,14,16,5,19,18,6,17,8,10,9,11,20,21,22,23,28,24,29,26,25,30,27,31/rA:56cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;s7;s8;s10;s13;;s5s12;s9s16;s11s15;s19;s9s14;s8s18;d7;d8;d9;d10;d11;s6;s10;s11;s16s17;s1;s2;s3;s4;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s21;s22;s28;s29;s30;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;2.3569,-2.0998,0;4.0948,-.1049,0;6.6944,.3874,0;.2518,-4.4596,0;2.6025,2.4976,0;1.4894,-2.5972,0;5.8269,-.11,0;.6219,-3.0947,0;2.7299,.2651,0;1.735,2.0001,0;3.2273,-.6023,0;-.2456,-3.5921,0;-1.1131,-4.0896,0;4.9594,-.6075,0;2.3598,-1.0998,0;3.4729,3.995,0;3.2214,-2.6023,0;4.0978,.8951,0;6.6973,1.3874,0;-.2507,-5.3242,0;0,3.0104,0;7.5589,-.1151,0;1.2518,-4.4626,0;2.2324,1.1326,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9023,2.7438,0;2.3538,2.9313,0;2.8512,2.0638,0;1.7381,-3.031,0;1.2407,-2.1635,0;5.5781,.3237,0;6.0756,-.5438,0;.8706,-3.5284,0;.3732,-2.6609,0;3.1636,.5139,0;2.2961,.0164,0;1.4863,2.4339,0;3.476,-1.0361,0;-.4943,-3.1584,0;-1.1146,-4.5896,0;-1.5454,-3.8383,0;4.9579,-1.1075,0;1.9276,-.8485,0;-.433,3.2604,0;7.9927,.1336,0;1.5005,-4.8963,0;
Duplicates	ChEBI180886_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180886_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180886_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180886_s0_p0.sdf