CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105451_p0 (5656)

Formula C₉H₁₅N₅O₃S

MW 273.31

InChIKey IEMRRSDAXQHTFD-SCKJGACENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.63

logP 0.8352

PSA 162.81

MR 65.8963

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.30715

PM7_Total_Energy_ev -3300.60484

PM7_Electronic_Energy_ev -22533.22551

PM7_Dipole_Debye 8.11234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 263.77

PM7_COSMO_Volue_cubic_ang 314.04

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 7.968

PM7_Global_Hardness_ev 3.984

PM7_Global_Softness_ev 0.25100401606425704

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -0.996

PM7_Electrophilicity_ev 3.007156752008032

OPENEYE_Name 2-[[[(3~{S})-3-amino-3-(2-aminothiazol-4-yl)propanoyl]amino]-methyl-amino]acetic acid

SMILES c1c(nc(s1)N)C(CC(=O)NN(C)CC(=O)O)N

Canonical_SMILES CN(NC(=O)C[C@@H](c1csc(n1)N)N)CC(=O)O

InChI 1/C9H15N5O3S/c1-14(3-8(16)17)13-7(15)2-5(10)6-4-18-9(11)12-6/h4-5H,2-3,10H2,1H3,(H2,11,12)(H,13,15)(H,16,17)/f/h13,16H,11H2

InChI_3D 1S/C9H15N5O3S/c1-14(3-8(16)17)13-7(15)2-5(10)6-4-18-9(11)12-6/h4-5H,2-3,10H2,1H3,(H2,11,12)(H,13,15)(H,16,17)/t5-/m0/s1

AuxInfo 1/1/N:6,7,8,1,9,2,4,5,3,12,11,10,13,14,15,16,17,18/E:(16,17)/F:6,7,8,1,9,2,4,5,3,12,11,10,13,14,15,17,16,18/rA:33cCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHH/rB:d1;;;;;s4;s5;s2s7;s2d3;s3;s9;s4;s6s8s13;d4;d5;s5;s1s3;s1;s6;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s13;s17;/rC:-.3065,.9519,0;;1.3131,.9519,0;1.0276,-1.986,0;3.5582,-2.7581,0;1.6242,-4.5636,0;.2194,-1.3971,0;2.6441,-3.1637,0;-.5889,-.8082,0;1.0014,0,0;2.2646,1.2597,0;-1.3971,-.2194,0;.9218,-2.9803,0;1.73,-3.5692,0;1.9417,-1.5804,0;3.664,-1.7638,0;4.3664,-3.347,0;.5007,1.5426,0;-.7821,1.1062,0;1.127,-4.5107,0;2.1213,-4.6165,0;1.5712,-5.0608,0;.5138,-.993,0;-.0751,-1.8012,0;2.4413,-2.7066,0;2.8468,-3.6207,0;-.8833,-1.2124,0;2.3692,1.7486,0;2.6357,.9246,0;-1.3442,.2778,0;-1.8541,-.4221,0;.4647,-3.1831,0;4.8234,-3.1442,0;

Duplicates CHEMBL105451_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105451_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105451_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105451_p0.sdf

Formula	C₉H₁₅N₅O₃S
MW	273.31
InChIKey	IEMRRSDAXQHTFD-SCKJGACENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.63
logP	0.8352
PSA	162.81
MR	65.8963
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.30715
PM7_Total_Energy_ev	-3300.60484
PM7_Electronic_Energy_ev	-22533.22551
PM7_Dipole_Debye	8.11234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	263.77
PM7_COSMO_Volue_cubic_ang	314.04
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	7.968
PM7_Global_Hardness_ev	3.984
PM7_Global_Softness_ev	0.25100401606425704
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-0.996
PM7_Electrophilicity_ev	3.007156752008032
OPENEYE_Name	2-[[[(3~{S})-3-amino-3-(2-aminothiazol-4-yl)propanoyl]amino]-methyl-amino]acetic acid
SMILES	c1c(nc(s1)N)C(CC(=O)NN(C)CC(=O)O)N
Canonical_SMILES	CN(NC(=O)C[C@@H](c1csc(n1)N)N)CC(=O)O
InChI	1/C9H15N5O3S/c1-14(3-8(16)17)13-7(15)2-5(10)6-4-18-9(11)12-6/h4-5H,2-3,10H2,1H3,(H2,11,12)(H,13,15)(H,16,17)/f/h13,16H,11H2
InChI_3D	1S/C9H15N5O3S/c1-14(3-8(16)17)13-7(15)2-5(10)6-4-18-9(11)12-6/h4-5H,2-3,10H2,1H3,(H2,11,12)(H,13,15)(H,16,17)/t5-/m0/s1
AuxInfo	1/1/N:6,7,8,1,9,2,4,5,3,12,11,10,13,14,15,16,17,18/E:(16,17)/F:6,7,8,1,9,2,4,5,3,12,11,10,13,14,15,17,16,18/rA:33cCCCCCCCCCNNNNNOOOSHHHHHHHHHHHHHHH/rB:d1;;;;;s4;s5;s2s7;s2d3;s3;s9;s4;s6s8s13;d4;d5;s5;s1s3;s1;s6;s6;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s13;s17;/rC:-.3065,.9519,0;;1.3131,.9519,0;1.0276,-1.986,0;3.5582,-2.7581,0;1.6242,-4.5636,0;.2194,-1.3971,0;2.6441,-3.1637,0;-.5889,-.8082,0;1.0014,0,0;2.2646,1.2597,0;-1.3971,-.2194,0;.9218,-2.9803,0;1.73,-3.5692,0;1.9417,-1.5804,0;3.664,-1.7638,0;4.3664,-3.347,0;.5007,1.5426,0;-.7821,1.1062,0;1.127,-4.5107,0;2.1213,-4.6165,0;1.5712,-5.0608,0;.5138,-.993,0;-.0751,-1.8012,0;2.4413,-2.7066,0;2.8468,-3.6207,0;-.8833,-1.2124,0;2.3692,1.7486,0;2.6357,.9246,0;-1.3442,.2778,0;-1.8541,-.4221,0;.4647,-3.1831,0;4.8234,-3.1442,0;
Duplicates	CHEMBL105451_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105451_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105451_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105451_p0.sdf