CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105451_p7 (5657)

Formula C₉H₁₅N₅O₃S

MW 273.31

InChIKey IEMRRSDAXQHTFD-PMLOISDMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

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 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.25

logP -0.5819

PSA 164.43

MR 67.154

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.06238

PM7_Total_Energy_ev -3300.28269

PM7_Electronic_Energy_ev -22068.25609

PM7_Dipole_Debye 8.37645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -1.393

PM7_COSMO_Area_square_ang 269.1

PM7_COSMO_Volue_cubic_ang 302.29

PM7_Electron_Affinity_ev 1.393

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 7.65

PM7_Global_Hardness_ev 3.825

PM7_Global_Softness_ev 0.26143790849673204

PM7_Chemical_Potential_ev -5.218

PM7_Electronigativity_ev 5.218

PM7_Back_Donation_Energy_ev -0.95625

PM7_Electrophilicity_ev 3.5591534640522875

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

SMILES c1c(nc(s1)N)C(CC(=O)NN(C)CC(=O)[O-])[NH3+]

Canonical_SMILES CN(NC(=O)C[C@H]([NH3+])c1csc(n1)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/h10,13H,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)/p+1/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:m/E:m/rA:33cCCCCCCCCCNNN+NNOOO-SHHHHHHHHHHHHHHH/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;s12;/rC:-.3065,.9519,0;;1.3131,.9519,0;1.0276,-1.986,0;2.5382,-4.1581,0;3.664,-1.7638,0;.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;1.9417,-1.5804,0;2.7499,-2.1693,0;.9218,-2.9803,0;1.6242,-4.5636,0;3.3465,-4.7469,0;.5007,1.5426,0;-.7821,1.1062,0;3.4613,-1.3067,0;3.8668,-2.2208,0;4.1211,-1.561,0;-.0751,-1.8012,0;.5138,-.993,0;2.1469,-3.1107,0;3.1413,-3.2166,0;-.8833,-1.2124,0;2.3692,1.7486,0;2.6357,.9246,0;-1.1027,.1847,0;-1.6915,-.6235,0;1.9946,-1.0832,0;-1.8012,.0751,0;

Duplicates CHEMBL105451_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105451_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105451_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105451_p7.sdf

Formula	C₉H₁₅N₅O₃S
MW	273.31
InChIKey	IEMRRSDAXQHTFD-PMLOISDMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
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	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.25
logP	-0.5819
PSA	164.43
MR	67.154
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.06238
PM7_Total_Energy_ev	-3300.28269
PM7_Electronic_Energy_ev	-22068.25609
PM7_Dipole_Debye	8.37645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-1.393
PM7_COSMO_Area_square_ang	269.1
PM7_COSMO_Volue_cubic_ang	302.29
PM7_Electron_Affinity_ev	1.393
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	7.65
PM7_Global_Hardness_ev	3.825
PM7_Global_Softness_ev	0.26143790849673204
PM7_Chemical_Potential_ev	-5.218
PM7_Electronigativity_ev	5.218
PM7_Back_Donation_Energy_ev	-0.95625
PM7_Electrophilicity_ev	3.5591534640522875
OPENEYE_Name	2-[[[(3~{S})-3-(2-aminothiazol-4-yl)-3-azaniumyl-propanoyl]amino]-methyl-amino]acetate
SMILES	c1c(nc(s1)N)C(CC(=O)NN(C)CC(=O)[O-])[NH3+]
Canonical_SMILES	CN(NC(=O)C[C@H]([NH3+])c1csc(n1)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/h10,13H,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)/p+1/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:m/E:m/rA:33cCCCCCCCCCNNN+NNOOO-SHHHHHHHHHHHHHHH/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;s12;/rC:-.3065,.9519,0;;1.3131,.9519,0;1.0276,-1.986,0;2.5382,-4.1581,0;3.664,-1.7638,0;.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;1.9417,-1.5804,0;2.7499,-2.1693,0;.9218,-2.9803,0;1.6242,-4.5636,0;3.3465,-4.7469,0;.5007,1.5426,0;-.7821,1.1062,0;3.4613,-1.3067,0;3.8668,-2.2208,0;4.1211,-1.561,0;-.0751,-1.8012,0;.5138,-.993,0;2.1469,-3.1107,0;3.1413,-3.2166,0;-.8833,-1.2124,0;2.3692,1.7486,0;2.6357,.9246,0;-1.1027,.1847,0;-1.6915,-.6235,0;1.9946,-1.0832,0;-1.8012,.0751,0;
Duplicates	CHEMBL105451_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105451_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105451_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105451_p7.sdf