CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191300_p7 (2533602)

Formula C₁₀H₁₃N₄O₇S

MW 333.3

InChIKey DVGZELYPGVVRIC-HQOIPOQNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -4.55

logP -2.151

PSA 206.05

MR 76.9621

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -331.16738

PM7_Total_Energy_ev -4396.01641

PM7_Electronic_Energy_ev -29903.56751

PM7_Dipole_Debye 15.3278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.057

PM7_LUMO_Energy_ev 0.384

PM7_COSMO_Area_square_ang 304.33

PM7_COSMO_Volue_cubic_ang 343.5

PM7_Electron_Affinity_ev -0.384

PM7_Ionization_Energy_ev 6.057

PM7_Energy_Gap_ev 6.441

PM7_Global_Hardness_ev 3.2205

PM7_Global_Softness_ev 0.3105107902499612

PM7_Chemical_Potential_ev -2.8365

PM7_Electronigativity_ev 2.8365

PM7_Back_Donation_Energy_ev -0.805125

PM7_Electrophilicity_ev 1.2491433395435492

OPENEYE_Name (2~{S})-2-azaniumyl-3-[[(4~{R})-4-(carboxylatomethylcarbamoyl)-2-oxo-thiazolidine-3-carbonyl]amino]propanoate

SMILES C1(=O)N(C(CS1)C(=O)NCC(=O)[O-])C(=O)NCC(C(=O)[O-])[NH3+]

Canonical_SMILES OC(=O)CNC(=O)[C@@H]1CSC(=O)N1C(=O)NC[C@@H](C(=O)O)[NH3+]

InChI 1/C10H14N4O7S/c11-4(8(18)19)1-13-9(20)14-5(3-22-10(14)21)7(17)12-2-6(15)16/h4-5H,1-3,11H2,(H,12,17)(H,13,20)(H,15,16)(H,18,19)/p-1/fC10H13N4O7S/h11-13H/q-1

InChI_3D 1S/C10H14N4O7S/c11-4(8(18)19)1-13-9(20)14-5(3-22-10(14)21)7(17)12-2-6(15)16/h4-5H,1-3,11H2,(H,12,17)(H,13,20)(H,15,16)(H,18,19)/p+1/t4-,5-/m0/s1

AuxInfo 1/1/N:9,8,6,10,7,3,2,4,5,1,12,13,14,11,17,20,16,18,21,19,15,22/E:(15,16)(18,19)/F:m/E:m/rA:35cCCCCCCCCCCNN+NNOOOOOO-O-SHHHHHHHHHHHHH/rB:;;;;;s2s6;s3;;s4s9;s1s5s7;s10;s2s8;s5s9;d1;d2;d3;d4;d5;s3;s4;s1s6;s6;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s14;s12;/rC:1.3131,.9519,0;-1.7124,-.3608,0;-3.9801,-1.7237,0;3.1639,-2.7553,0;1.5883,-.8097,0;-.3065,.9519,0;;-3.0016,-1.5175,0;1.7673,-2.5325,0;2.3542,-3.3421,0;1.0014,0,0;2.9411,-4.1518,0;-2.0231,-1.3113,0;1.1805,-1.7228,0;2.2646,1.2597,0;-2.3802,.3835,0;-4.6479,-.9794,0;3.0605,-1.7606,0;2.5829,-.7063,0;-4.2908,-2.6742,0;4.077,-3.1631,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;.0518,-.4973,0;-3.1047,-1.0282,0;-2.8985,-2.0068,0;1.3625,-2.8259,0;2.1722,-2.239,0;1.9494,-3.6356,0;2.5362,-4.4453,0;3.3459,-3.8584,0;-1.6892,-1.6835,0;.6832,-1.7745,0;3.2345,-4.5567,0;

Duplicates CHEMBL5191300_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191300_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191300_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191300_p7.sdf

Formula	C₁₀H₁₃N₄O₇S
MW	333.3
InChIKey	DVGZELYPGVVRIC-HQOIPOQNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-4.55
logP	-2.151
PSA	206.05
MR	76.9621
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-331.16738
PM7_Total_Energy_ev	-4396.01641
PM7_Electronic_Energy_ev	-29903.56751
PM7_Dipole_Debye	15.3278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.057
PM7_LUMO_Energy_ev	0.384
PM7_COSMO_Area_square_ang	304.33
PM7_COSMO_Volue_cubic_ang	343.5
PM7_Electron_Affinity_ev	-0.384
PM7_Ionization_Energy_ev	6.057
PM7_Energy_Gap_ev	6.441
PM7_Global_Hardness_ev	3.2205
PM7_Global_Softness_ev	0.3105107902499612
PM7_Chemical_Potential_ev	-2.8365
PM7_Electronigativity_ev	2.8365
PM7_Back_Donation_Energy_ev	-0.805125
PM7_Electrophilicity_ev	1.2491433395435492
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[[(4~{R})-4-(carboxylatomethylcarbamoyl)-2-oxo-thiazolidine-3-carbonyl]amino]propanoate
SMILES	C1(=O)N(C(CS1)C(=O)NCC(=O)[O-])C(=O)NCC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)CNC(=O)[C@@H]1CSC(=O)N1C(=O)NC[C@@H](C(=O)O)[NH3+]
InChI	1/C10H14N4O7S/c11-4(8(18)19)1-13-9(20)14-5(3-22-10(14)21)7(17)12-2-6(15)16/h4-5H,1-3,11H2,(H,12,17)(H,13,20)(H,15,16)(H,18,19)/p-1/fC10H13N4O7S/h11-13H/q-1
InChI_3D	1S/C10H14N4O7S/c11-4(8(18)19)1-13-9(20)14-5(3-22-10(14)21)7(17)12-2-6(15)16/h4-5H,1-3,11H2,(H,12,17)(H,13,20)(H,15,16)(H,18,19)/p+1/t4-,5-/m0/s1
AuxInfo	1/1/N:9,8,6,10,7,3,2,4,5,1,12,13,14,11,17,20,16,18,21,19,15,22/E:(15,16)(18,19)/F:m/E:m/rA:35cCCCCCCCCCCNN+NNOOOOOO-O-SHHHHHHHHHHHHH/rB:;;;;;s2s6;s3;;s4s9;s1s5s7;s10;s2s8;s5s9;d1;d2;d3;d4;d5;s3;s4;s1s6;s6;s6;s7;s8;s8;s9;s9;s10;s12;s12;s13;s14;s12;/rC:1.3131,.9519,0;-1.7124,-.3608,0;-3.9801,-1.7237,0;3.1639,-2.7553,0;1.5883,-.8097,0;-.3065,.9519,0;;-3.0016,-1.5175,0;1.7673,-2.5325,0;2.3542,-3.3421,0;1.0014,0,0;2.9411,-4.1518,0;-2.0231,-1.3113,0;1.1805,-1.7228,0;2.2646,1.2597,0;-2.3802,.3835,0;-4.6479,-.9794,0;3.0605,-1.7606,0;2.5829,-.7063,0;-4.2908,-2.6742,0;4.077,-3.1631,0;.5007,1.5426,0;-.7634,.7488,0;-.5571,1.3846,0;.0518,-.4973,0;-3.1047,-1.0282,0;-2.8985,-2.0068,0;1.3625,-2.8259,0;2.1722,-2.239,0;1.9494,-3.6356,0;2.5362,-4.4453,0;3.3459,-3.8584,0;-1.6892,-1.6835,0;.6832,-1.7745,0;3.2345,-4.5567,0;
Duplicates	CHEMBL5191300_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191300_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191300_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191300_p7.sdf