CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180886_s0_p7 (96672)

Formula C₁₉H₂₄N₃O₈S

MW 454.47

InChIKey QGAJBKQFGZCXRW-ZZSAJSLGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 57

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -3.69

logP -0.3018

PSA 223.04

MR 112.418

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.15998

PM7_Total_Energy_ev -5758.36426

PM7_Electronic_Energy_ev -49236.88606

PM7_Dipole_Debye 13.44373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.848

PM7_LUMO_Energy_ev 1.238

PM7_COSMO_Area_square_ang 405.65

PM7_COSMO_Volue_cubic_ang 521.35

PM7_Electron_Affinity_ev -1.238

PM7_Ionization_Energy_ev 5.848

PM7_Energy_Gap_ev 7.086

PM7_Global_Hardness_ev 3.543

PM7_Global_Softness_ev 0.2822466836014677

PM7_Chemical_Potential_ev -2.305

PM7_Electronigativity_ev 2.305

PM7_Back_Donation_Energy_ev -0.88575

PM7_Electrophilicity_ev 0.7497918430708439

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

SMILES c1ccc(c(c1)C(CC=O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O

Canonical_SMILES O=CC[C@H](c1ccccc1O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+]

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)/p-1/fC19H24N3O8S/h20-22H/q-1

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)/p+1/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:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;4.0978,.8951,0;3.7248,-1.4698,0;4.2171,-4.0694,0;6.2028,3.2549,0;2.6025,2.4976,0;4.9653,1.3925,0;3.7197,-3.2019,0;5.8328,1.89,0;2.7299,.2651,0;1.735,2.0001,0;3.2273,-.6023,0;5.3353,2.7575,0;4.8379,3.625,0;3.2222,-2.3344,0;4.0948,-.1049,0;3.4729,3.995,0;3.2332,1.3976,0;4.7248,-1.4728,0;5.2171,-4.0723,0;7.0674,2.7524,0;0,3.0104,0;3.7145,-4.9339,0;6.2058,4.2549,0;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;4.7165,1.8263,0;5.214,.9588,0;4.1534,-2.9532,0;3.2859,-3.4506,0;6.0815,1.4562,0;6.2665,2.1387,0;3.1636,.5139,0;2.2961,.0164,0;1.4863,2.4339,0;2.7936,-.8511,0;4.9016,2.5088,0;5.2716,3.8737,0;4.4041,3.3762,0;2.7222,-2.3329,0;4.5271,-.3562,0;-.433,3.2604,0;4.5892,4.0587,0;

Duplicates ChEBI180886_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180886_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180886_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180886_s0_p7.sdf

Formula	C₁₉H₂₄N₃O₈S
MW	454.47
InChIKey	QGAJBKQFGZCXRW-ZZSAJSLGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	57
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-3.69
logP	-0.3018
PSA	223.04
MR	112.418
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.15998
PM7_Total_Energy_ev	-5758.36426
PM7_Electronic_Energy_ev	-49236.88606
PM7_Dipole_Debye	13.44373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.848
PM7_LUMO_Energy_ev	1.238
PM7_COSMO_Area_square_ang	405.65
PM7_COSMO_Volue_cubic_ang	521.35
PM7_Electron_Affinity_ev	-1.238
PM7_Ionization_Energy_ev	5.848
PM7_Energy_Gap_ev	7.086
PM7_Global_Hardness_ev	3.543
PM7_Global_Softness_ev	0.2822466836014677
PM7_Chemical_Potential_ev	-2.305
PM7_Electronigativity_ev	2.305
PM7_Back_Donation_Energy_ev	-0.88575
PM7_Electrophilicity_ev	0.7497918430708439
OPENEYE_Name	(2~{R})-2-azaniumyl-5-[[(1~{S})-2-(carboxylatomethylamino)-1-[[(1~{R})-1-(2-hydroxyphenyl)-3-oxo-propyl]sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	c1ccc(c(c1)C(CC=O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	O=CC[C@H](c1ccccc1O)SC[C@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)[NH3+]
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)/p-1/fC19H24N3O8S/h20-22H/q-1
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)/p+1/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:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCN+NNOOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.47,2.995,0;4.0978,.8951,0;3.7248,-1.4698,0;4.2171,-4.0694,0;6.2028,3.2549,0;2.6025,2.4976,0;4.9653,1.3925,0;3.7197,-3.2019,0;5.8328,1.89,0;2.7299,.2651,0;1.735,2.0001,0;3.2273,-.6023,0;5.3353,2.7575,0;4.8379,3.625,0;3.2222,-2.3344,0;4.0948,-.1049,0;3.4729,3.995,0;3.2332,1.3976,0;4.7248,-1.4728,0;5.2171,-4.0723,0;7.0674,2.7524,0;0,3.0104,0;3.7145,-4.9339,0;6.2058,4.2549,0;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;4.7165,1.8263,0;5.214,.9588,0;4.1534,-2.9532,0;3.2859,-3.4506,0;6.0815,1.4562,0;6.2665,2.1387,0;3.1636,.5139,0;2.2961,.0164,0;1.4863,2.4339,0;2.7936,-.8511,0;4.9016,2.5088,0;5.2716,3.8737,0;4.4041,3.3762,0;2.7222,-2.3329,0;4.5271,-.3562,0;-.433,3.2604,0;4.5892,4.0587,0;
Duplicates	ChEBI180886_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180886_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180886_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180750-0000180999/ChEBI180886_s0_p7.sdf