CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103512 (3621)

Formula C₉H₁₄N₂O₇S

MW 294.28

InChIKey YSSXJYWVWWFWMY-OVRXUPAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -2.7

logP -0.2316

PSA 191.83

MR 64.8138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.07651

PM7_Total_Energy_ev -3912.30545

PM7_Electronic_Energy_ev -24144.45893

PM7_Dipole_Debye 3.73268

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 297.66

PM7_COSMO_Volue_cubic_ang 322.99

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -4.9445

PM7_Electronigativity_ev 4.9445

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 2.868482957878681

OPENEYE_Name (2~{S})-2-[[(1~{R})-1-carboxy-2-sulfanyl-ethyl]carbamoylamino]pentanedioic acid

SMILES C(=O)(CCC(C(=O)O)NC(=O)NC(C(=O)O)CS)O

Canonical_SMILES SC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CCC(=O)O

InChI 1/C9H14N2O7S/c12-6(13)2-1-4(7(14)15)10-9(18)11-5(3-19)8(16)17/h4-5,19H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H2,10,11,18)/f/h10-12,14,16H

InChI_3D 1S/C9H14N2O7S/c12-6(13)2-1-4(7(14)15)10-9(18)11-5(3-19)8(16)17/h4-5,19H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H2,10,11,18)/t4-,5-/m0/s1

AuxInfo 1/1/N:6,5,7,8,9,1,2,3,4,10,11,12,16,13,17,14,18,15,19/E:(12,13)(14,15)(16,17)/F:6,5,7,8,9,1,2,3,4,10,11,16,12,17,13,18,14,15,19/rA:33cCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHH/rB:;;;s1;s5;;s2s6;s3s7;s4s8;s4s9;d1;d2;d3;d4;s1;s2;s3;s7;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s16;s17;s18;s19;/rC:;-2.7321,-.7321,0;-1.366,-5.5622,0;-1.866,-2.9641,0;-.5,-.866,0;-1,-1.7321,0;-1,-4.1962,0;-1.866,-1.2321,0;-1.866,-4.6962,0;-2.366,-2.0981,0;-2.366,-3.8301,0;1,0,0;-3.5981,-1.2321,0;-.366,-5.5622,0;-.866,-2.9641,0;-.5,.866,0;-2.7321,.2679,0;-1.866,-6.4282,0;-.134,-3.6962,0;-.933,-.616,0;-.067,-1.116,0;-1.25,-2.1651,0;-.567,-1.9821,0;-.75,-4.6292,0;-1.25,-3.7631,0;-1.616,-.799,0;-2.299,-4.9462,0;-2.866,-2.0981,0;-2.866,-3.8301,0;-.25,1.299,0;-3.1651,.5179,0;-2.366,-6.4282,0;.299,-3.9462,0;

Duplicates CHEMBL103512

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103512.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103512.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103512.sdf

Formula	C₉H₁₄N₂O₇S
MW	294.28
InChIKey	YSSXJYWVWWFWMY-OVRXUPAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-2.7
logP	-0.2316
PSA	191.83
MR	64.8138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.07651
PM7_Total_Energy_ev	-3912.30545
PM7_Electronic_Energy_ev	-24144.45893
PM7_Dipole_Debye	3.73268
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	297.66
PM7_COSMO_Volue_cubic_ang	322.99
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-4.9445
PM7_Electronigativity_ev	4.9445
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	2.868482957878681
OPENEYE_Name	(2~{S})-2-[[(1~{R})-1-carboxy-2-sulfanyl-ethyl]carbamoylamino]pentanedioic acid
SMILES	C(=O)(CCC(C(=O)O)NC(=O)NC(C(=O)O)CS)O
Canonical_SMILES	SC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CCC(=O)O
InChI	1/C9H14N2O7S/c12-6(13)2-1-4(7(14)15)10-9(18)11-5(3-19)8(16)17/h4-5,19H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H2,10,11,18)/f/h10-12,14,16H
InChI_3D	1S/C9H14N2O7S/c12-6(13)2-1-4(7(14)15)10-9(18)11-5(3-19)8(16)17/h4-5,19H,1-3H2,(H,12,13)(H,14,15)(H,16,17)(H2,10,11,18)/t4-,5-/m0/s1
AuxInfo	1/1/N:6,5,7,8,9,1,2,3,4,10,11,12,16,13,17,14,18,15,19/E:(12,13)(14,15)(16,17)/F:6,5,7,8,9,1,2,3,4,10,11,16,12,17,13,18,14,15,19/rA:33cCCCCCCCCCNNOOOOOOOSHHHHHHHHHHHHHH/rB:;;;s1;s5;;s2s6;s3s7;s4s8;s4s9;d1;d2;d3;d4;s1;s2;s3;s7;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s16;s17;s18;s19;/rC:;-2.7321,-.7321,0;-1.366,-5.5622,0;-1.866,-2.9641,0;-.5,-.866,0;-1,-1.7321,0;-1,-4.1962,0;-1.866,-1.2321,0;-1.866,-4.6962,0;-2.366,-2.0981,0;-2.366,-3.8301,0;1,0,0;-3.5981,-1.2321,0;-.366,-5.5622,0;-.866,-2.9641,0;-.5,.866,0;-2.7321,.2679,0;-1.866,-6.4282,0;-.134,-3.6962,0;-.933,-.616,0;-.067,-1.116,0;-1.25,-2.1651,0;-.567,-1.9821,0;-.75,-4.6292,0;-1.25,-3.7631,0;-1.616,-.799,0;-2.299,-4.9462,0;-2.866,-2.0981,0;-2.866,-3.8301,0;-.25,1.299,0;-3.1651,.5179,0;-2.366,-6.4282,0;.299,-3.9462,0;
Duplicates	CHEMBL103512
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103512.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103512.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103512.sdf