CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32639_p7 (10365)

Formula C₁₈H₂₃N₄O₈S

MW 455.46

InChIKey VFNAXGMNFCUWCI-ZVGYXWPQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 56

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 12

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 12

Lipinski_Violations 1

XLogP3 0

XLogP -4.11

logP -0.5416

PSA 235.07

MR 111.274

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -356.80631

PM7_Total_Energy_ev -5808.44358

PM7_Electronic_Energy_ev -47565.94224

PM7_Dipole_Debye 35.84968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.215

PM7_LUMO_Energy_ev 1.51

PM7_COSMO_Area_square_ang 430.47

PM7_COSMO_Volue_cubic_ang 513.2

PM7_Electron_Affinity_ev -1.51

PM7_Ionization_Energy_ev 5.215

PM7_Energy_Gap_ev 6.725

PM7_Global_Hardness_ev 3.3625

PM7_Global_Softness_ev 0.29739776951672864

PM7_Chemical_Potential_ev -1.8525

PM7_Electronigativity_ev 1.8525

PM7_Back_Donation_Energy_ev -0.840625

PM7_Electrophilicity_ev 0.5102983271375464

OPENEYE_Name (2~{S})-5-[[(1~{R})-1-[(5-acetamido-2-hydroxy-phenyl)sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-2-azaniumyl-5-oxo-pentanoate

SMILES c1cc(c(cc1NC(=O)C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O

Canonical_SMILES O=C(N[C@H](C(=O)NCC(=O)O)CSc1cc(ccc1O)NC(=O)C)CC[C@@H](C(=O)O)[NH3+]

InChI 1/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/p-1/fC18H23N4O8S/h19-22H/q-1

InChI_3D 1S/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/p+1/t11-,12-/m0/s1

AuxInfo 1/1/N:12,1,15,2,13,3,14,16,7,4,18,17,5,6,8,10,9,11,19,21,20,22,23,28,24,26,29,25,27,30,31/E:(26,27)(29,30)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCN+NNNOOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s7;s8;s10;s13;;s9s16;s11s15;s18;s4s7;s9s14;s8s17;d7;d8;d9;d10;d11;s5;s10;s11;s6s16;s1;s2;s3;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s21;s22;s28;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2485,.119,0;-.2321,4.8764,0;-2.5981,4.5104,0;-5.1962,5.0104,0;.4019,7.9745,0;4.1138,-.3822,0;.268,5.7425,0;-4.3301,4.5104,0;.768,6.6085,0;-.866,3.5104,0;-1.7321,4.0104,0;1.268,7.4745,0;1.768,8.3405,0;2.3818,-.3797,0;-3.4641,4.0104,0;-1.2321,4.8764,0;3.25,1.119,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;-.4641,7.4745,0;-1.735,2.0001,0;-6.0622,4.5104,0;.4019,8.9745,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3645,.0504,0;3.8632,-.8149,0;4.5465,-.6328,0;.701,5.4925,0;-.1651,5.9925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;1.201,6.3585,0;.3349,6.8585,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;1.701,7.2245,0;2.201,8.0905,0;1.3349,8.5905,0;2.381,-.8797,0;-3.4641,3.5104,0;-1.482,5.3094,0;-2.1673,1.7489,0;2.018,8.7735,0;

Duplicates ChEBI32639_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32639_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32639_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32639_p7.sdf

Formula	C₁₈H₂₃N₄O₈S
MW	455.46
InChIKey	VFNAXGMNFCUWCI-ZVGYXWPQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	56
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	12
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	12
Lipinski_Violations	1
XLogP3	0
XLogP	-4.11
logP	-0.5416
PSA	235.07
MR	111.274
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-356.80631
PM7_Total_Energy_ev	-5808.44358
PM7_Electronic_Energy_ev	-47565.94224
PM7_Dipole_Debye	35.84968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.215
PM7_LUMO_Energy_ev	1.51
PM7_COSMO_Area_square_ang	430.47
PM7_COSMO_Volue_cubic_ang	513.2
PM7_Electron_Affinity_ev	-1.51
PM7_Ionization_Energy_ev	5.215
PM7_Energy_Gap_ev	6.725
PM7_Global_Hardness_ev	3.3625
PM7_Global_Softness_ev	0.29739776951672864
PM7_Chemical_Potential_ev	-1.8525
PM7_Electronigativity_ev	1.8525
PM7_Back_Donation_Energy_ev	-0.840625
PM7_Electrophilicity_ev	0.5102983271375464
OPENEYE_Name	(2~{S})-5-[[(1~{R})-1-[(5-acetamido-2-hydroxy-phenyl)sulfanylmethyl]-2-(carboxylatomethylamino)-2-oxo-ethyl]amino]-2-azaniumyl-5-oxo-pentanoate
SMILES	c1cc(c(cc1NC(=O)C)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+])O
Canonical_SMILES	O=C(N[C@H](C(=O)NCC(=O)O)CSc1cc(ccc1O)NC(=O)C)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/p-1/fC18H23N4O8S/h19-22H/q-1
InChI_3D	1S/C18H24N4O8S/c1-9(23)21-10-2-4-13(24)14(6-10)31-8-12(17(28)20-7-16(26)27)22-15(25)5-3-11(19)18(29)30/h2,4,6,11-12,24H,3,5,7-8,19H2,1H3,(H,20,28)(H,21,23)(H,22,25)(H,26,27)(H,29,30)/p+1/t11-,12-/m0/s1
AuxInfo	1/1/N:12,1,15,2,13,3,14,16,7,4,18,17,5,6,8,10,9,11,19,21,20,22,23,28,24,26,29,25,27,30,31/E:(26,27)(29,30)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCN+NNNOOOOOOO-O-SHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;;s7;s8;s10;s13;;s9s16;s11s15;s18;s4s7;s9s14;s8s17;d7;d8;d9;d10;d11;s5;s10;s11;s6s16;s1;s2;s3;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s19;s20;s21;s22;s28;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;3.2485,.119,0;-.2321,4.8764,0;-2.5981,4.5104,0;-5.1962,5.0104,0;.4019,7.9745,0;4.1138,-.3822,0;.268,5.7425,0;-4.3301,4.5104,0;.768,6.6085,0;-.866,3.5104,0;-1.7321,4.0104,0;1.268,7.4745,0;1.768,8.3405,0;2.3818,-.3797,0;-3.4641,4.0104,0;-1.2321,4.8764,0;3.25,1.119,0;.2679,4.0104,0;-2.5981,5.5104,0;-5.1962,6.0104,0;-.4641,7.4745,0;-1.735,2.0001,0;-6.0622,4.5104,0;.4019,8.9745,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.3645,.0504,0;3.8632,-.8149,0;4.5465,-.6328,0;.701,5.4925,0;-.1651,5.9925,0;-4.0801,4.9434,0;-4.5801,4.0774,0;1.201,6.3585,0;.3349,6.8585,0;-.616,3.9434,0;-1.116,3.0774,0;-1.9821,3.5774,0;1.701,7.2245,0;2.201,8.0905,0;1.3349,8.5905,0;2.381,-.8797,0;-3.4641,3.5104,0;-1.482,5.3094,0;-2.1673,1.7489,0;2.018,8.7735,0;
Duplicates	ChEBI32639_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32639_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32639_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32639_p7.sdf