CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16225_p7 (5478)

Formula C₁₁H₁₆N₃O₇S

MW 334.32

InChIKey FHXAGOICBFGEBF-VZYIGUCDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 39

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.48

logP -1.5454

PSA 202.81

MR 76.6831

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -315.44283

PM7_Total_Energy_ev -4372.04483

PM7_Electronic_Energy_ev -28224.85044

PM7_Dipole_Debye 22.6229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.649

PM7_LUMO_Energy_ev 1.573

PM7_COSMO_Area_square_ang 338.67

PM7_COSMO_Volue_cubic_ang 373.89

PM7_Electron_Affinity_ev -1.573

PM7_Ionization_Energy_ev 5.649

PM7_Energy_Gap_ev 7.222

PM7_Global_Hardness_ev 3.611

PM7_Global_Softness_ev 0.27693159789531985

PM7_Chemical_Potential_ev -2.038

PM7_Electronigativity_ev 2.038

PM7_Back_Donation_Energy_ev -0.90275

PM7_Electrophilicity_ev 0.5751099418443645

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

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

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

InChI 1/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/fC11H16N3O7S/h12-14H/q-1

InChI_3D 1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p+1/t6-,7-/m0/s1

AuxInfo 1/1/N:8,6,7,9,1,11,10,2,4,3,5,12,13,14,15,16,18,20,17,19,21,22/E:(17,18)(20,21)/F:m/E:m/rA:38cCCCCCCCCCCCN+NNOOOOOO-O-SHHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s6;;s3s9;s5s8;s11;s3s7;s2s10;d1;d2;d3;d4;d5;s4;s5;s1s9;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s12;/rC:;-1.634,-2.366,0;-3.5,-.866,0;-6,0,0;-2.634,-5.366,0;-1.634,-3.366,0;-5,0,0;-1.634,-4.366,0;-1.5,-.866,0;-2.5,-.866,0;-1.634,-5.366,0;-1.634,-6.366,0;-4,0,0;-2.5,-1.866,0;1,0,0;-.7679,-1.866,0;-4,-1.7321,0;-6.5,-.866,0;-3.134,-4.5,0;-6.5,.866,0;-3.134,-6.2321,0;-.5,-.866,0;-.25,.433,0;-1.134,-3.366,0;-2.134,-3.366,0;-5,-.5,0;-5,.5,0;-1.134,-4.366,0;-2.134,-4.366,0;-1.5,-1.366,0;-1.5,-.366,0;-2.5,-.366,0;-1.134,-5.366,0;-2.134,-6.366,0;-1.134,-6.366,0;-3.75,.433,0;-2.933,-2.116,0;-1.634,-6.866,0;

Duplicates ChEBI16225_p7;ChEBI57688

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16225_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16225_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16225_p7.sdf

Formula	C₁₁H₁₆N₃O₇S
MW	334.32
InChIKey	FHXAGOICBFGEBF-VZYIGUCDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	39
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.48
logP	-1.5454
PSA	202.81
MR	76.6831
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-315.44283
PM7_Total_Energy_ev	-4372.04483
PM7_Electronic_Energy_ev	-28224.85044
PM7_Dipole_Debye	22.6229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.649
PM7_LUMO_Energy_ev	1.573
PM7_COSMO_Area_square_ang	338.67
PM7_COSMO_Volue_cubic_ang	373.89
PM7_Electron_Affinity_ev	-1.573
PM7_Ionization_Energy_ev	5.649
PM7_Energy_Gap_ev	7.222
PM7_Global_Hardness_ev	3.611
PM7_Global_Softness_ev	0.27693159789531985
PM7_Chemical_Potential_ev	-2.038
PM7_Electronigativity_ev	2.038
PM7_Back_Donation_Energy_ev	-0.90275
PM7_Electrophilicity_ev	0.5751099418443645
OPENEYE_Name	(2~{S})-2-azaniumyl-5-[[(1~{R})-2-(carboxylatomethylamino)-1-(formylsulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoate
SMILES	C(=O)SCC(C(=O)NCC(=O)[O-])NC(=O)CCC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)[NH3+]
InChI	1/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p-1/fC11H16N3O7S/h12-14H/q-1
InChI_3D	1S/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/p+1/t6-,7-/m0/s1
AuxInfo	1/1/N:8,6,7,9,1,11,10,2,4,3,5,12,13,14,15,16,18,20,17,19,21,22/E:(17,18)(20,21)/F:m/E:m/rA:38cCCCCCCCCCCCN+NNOOOOOO-O-SHHHHHHHHHHHHHHHH/rB:;;;;s2;s4;s6;;s3s9;s5s8;s11;s3s7;s2s10;d1;d2;d3;d4;d5;s4;s5;s1s9;s1;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s12;s13;s14;s12;/rC:;-1.634,-2.366,0;-3.5,-.866,0;-6,0,0;-2.634,-5.366,0;-1.634,-3.366,0;-5,0,0;-1.634,-4.366,0;-1.5,-.866,0;-2.5,-.866,0;-1.634,-5.366,0;-1.634,-6.366,0;-4,0,0;-2.5,-1.866,0;1,0,0;-.7679,-1.866,0;-4,-1.7321,0;-6.5,-.866,0;-3.134,-4.5,0;-6.5,.866,0;-3.134,-6.2321,0;-.5,-.866,0;-.25,.433,0;-1.134,-3.366,0;-2.134,-3.366,0;-5,-.5,0;-5,.5,0;-1.134,-4.366,0;-2.134,-4.366,0;-1.5,-1.366,0;-1.5,-.366,0;-2.5,-.366,0;-1.134,-5.366,0;-2.134,-6.366,0;-1.134,-6.366,0;-3.75,.433,0;-2.933,-2.116,0;-1.634,-6.866,0;
Duplicates	ChEBI16225_p7;ChEBI57688
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16225_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16225_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16225_p7.sdf