CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195571_p7 (108607)

Formula C₁₅H₂₆N₃O₇S

MW 392.45

InChIKey IWZOUBIWPYHNIH-OEKOLMKONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 54

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -3.8

logP -1.1767

PSA 205.97

MR 96.5219

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -359.2871

PM7_Total_Energy_ev -4999.35501

PM7_Electronic_Energy_ev -39581.68593

PM7_Dipole_Debye 14.41308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.682

PM7_LUMO_Energy_ev 1.145

PM7_COSMO_Area_square_ang 383.25

PM7_COSMO_Volue_cubic_ang 466.14

PM7_Electron_Affinity_ev -1.145

PM7_Ionization_Energy_ev 5.682

PM7_Energy_Gap_ev 6.827

PM7_Global_Hardness_ev 3.4135

PM7_Global_Softness_ev 0.29295444558371175

PM7_Chemical_Potential_ev -2.2685

PM7_Electronigativity_ev 2.2685

PM7_Back_Donation_Energy_ev -0.853375

PM7_Electrophilicity_ev 0.7537853010106929

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

SMILES C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSC(C)(C)CCO

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

InChI 1/C15H27N3O7S/c1-15(2,5-6-19)26-8-10(13(23)17-7-12(21)22)18-11(20)4-3-9(16)14(24)25/h9-10,19H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-1/fC15H26N3O7S/h16-18H/q-1

InChI_3D 1S/C15H27N3O7S/c1-15(2,5-6-19)26-8-10(13(23)17-7-12(21)22)18-11(20)4-3-9(16)14(24)25/h9-10,19H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p+1/t9-,10-/m0/s1

AuxInfo 1/1/N:5,6,9,7,10,11,8,12,14,13,1,3,2,4,15,16,17,18,25,19,21,23,20,22,24,26/E:(1,2)(21,22)(24,25)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCN+NNOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s7;;s10;;s2s12;s4s9;s5s6s10;s14;s2s8;s1s13;d1;d2;d3;d4;s3;s4;s11;s12s15;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s17;s18;s25;s16;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;3.4641,-.2679,0;2.0981,-.634,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;3.0981,1.0981,0;3.5981,1.9641,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;2.5981,.2321,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;.2321,-2.5981,0;-2.5981,5.2321,0;-.634,-4.0981,0;4.0981,2.8301,0;1.7321,.7321,0;3.2141,-.701,0;3.7141,.1651,0;3.8971,-.5179,0;2.5311,-.884,0;1.6651,-.384,0;1.8481,-1.067,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.6651,1.3481,0;3.5311,.8481,0;4.0311,1.7141,0;3.1651,2.2141,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;4.5981,2.8301,0;-2.25,-3.8971,0;

Duplicates ChEBI195571_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195571_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195571_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195571_p7.sdf

Formula	C₁₅H₂₆N₃O₇S
MW	392.45
InChIKey	IWZOUBIWPYHNIH-OEKOLMKONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	54
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-3.8
logP	-1.1767
PSA	205.97
MR	96.5219
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-359.2871
PM7_Total_Energy_ev	-4999.35501
PM7_Electronic_Energy_ev	-39581.68593
PM7_Dipole_Debye	14.41308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.682
PM7_LUMO_Energy_ev	1.145
PM7_COSMO_Area_square_ang	383.25
PM7_COSMO_Volue_cubic_ang	466.14
PM7_Electron_Affinity_ev	-1.145
PM7_Ionization_Energy_ev	5.682
PM7_Energy_Gap_ev	6.827
PM7_Global_Hardness_ev	3.4135
PM7_Global_Softness_ev	0.29295444558371175
PM7_Chemical_Potential_ev	-2.2685
PM7_Electronigativity_ev	2.2685
PM7_Back_Donation_Energy_ev	-0.853375
PM7_Electrophilicity_ev	0.7537853010106929
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-[(3-hydroxy-1,1-dimethyl-propyl)sulfanylmethyl]-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)(CCC(C(=O)[O-])[NH3+])NC(C(=O)NCC(=O)[O-])CSC(C)(C)CCO
Canonical_SMILES	OCCC(SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+])(C)C
InChI	1/C15H27N3O7S/c1-15(2,5-6-19)26-8-10(13(23)17-7-12(21)22)18-11(20)4-3-9(16)14(24)25/h9-10,19H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p-1/fC15H26N3O7S/h16-18H/q-1
InChI_3D	1S/C15H27N3O7S/c1-15(2,5-6-19)26-8-10(13(23)17-7-12(21)22)18-11(20)4-3-9(16)14(24)25/h9-10,19H,3-8,16H2,1-2H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/p+1/t9-,10-/m0/s1
AuxInfo	1/1/N:5,6,9,7,10,11,8,12,14,13,1,3,2,4,15,16,17,18,25,19,21,23,20,22,24,26/E:(1,2)(21,22)(24,25)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCN+NNOOOOO-O-OSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s3;s7;;s10;;s2s12;s4s9;s5s6s10;s14;s2s8;s1s13;d1;d2;d3;d4;s3;s4;s11;s12s15;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s16;s17;s18;s25;s16;/rC:;-.866,2.2321,0;-2.5981,4.2321,0;-.634,-3.0981,0;3.4641,-.2679,0;2.0981,-.634,0;-.5,-.866,0;-1.7321,3.7321,0;-1,-1.7321,0;3.0981,1.0981,0;3.5981,1.9641,0;.866,1.2321,0;0,1.7321,0;-1.5,-2.5981,0;2.5981,.2321,0;-2,-3.4641,0;-.866,3.2321,0;-.5,.866,0;1,0,0;-1.7321,1.7321,0;-3.4641,3.7321,0;.2321,-2.5981,0;-2.5981,5.2321,0;-.634,-4.0981,0;4.0981,2.8301,0;1.7321,.7321,0;3.2141,-.701,0;3.7141,.1651,0;3.8971,-.5179,0;2.5311,-.884,0;1.6651,-.384,0;1.8481,-1.067,0;-.933,-.616,0;-.067,-1.116,0;-1.9821,3.299,0;-1.482,4.1651,0;-1.433,-1.4821,0;-.567,-1.9821,0;2.6651,1.3481,0;3.5311,.8481,0;4.0311,1.7141,0;3.1651,2.2141,0;.616,.799,0;1.116,1.6651,0;.25,2.1651,0;-1.933,-2.3481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-.433,3.4821,0;-1,.866,0;4.5981,2.8301,0;-2.25,-3.8971,0;
Duplicates	ChEBI195571_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195571_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195571_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195571_p7.sdf