CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188714_s0_p0_t0 (2530710)

Formula C₅H₁₃N₃O₃S

MW 195.24

InChIKey YPQPLVJIEOJFAE-BZTMKREHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.74

logP 0.5316

PSA 101.87

MR 45.9732

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.49596

PM7_Total_Energy_ev -2410.40542

PM7_Electronic_Energy_ev -12887.83571

PM7_Dipole_Debye 2.8954

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.721

PM7_LUMO_Energy_ev 0.392

PM7_COSMO_Area_square_ang 214.07

PM7_COSMO_Volue_cubic_ang 221.13

PM7_Electron_Affinity_ev -0.392

PM7_Ionization_Energy_ev 8.721

PM7_Energy_Gap_ev 9.113

PM7_Global_Hardness_ev 4.5565

PM7_Global_Softness_ev 0.21946669592889279

PM7_Chemical_Potential_ev -4.1645

PM7_Electronigativity_ev 4.1645

PM7_Back_Donation_Energy_ev -1.139125

PM7_Electrophilicity_ev 1.9031120651816087

OPENEYE_Name 2-[(~{N},~{N}-dimethylcarbamimidoyl)amino]ethanesulfonic acid

SMILES C(=N)(NCCS(=O)(=O)O)N(C)C

Canonical_SMILES CN(C(=N)NCCS(=O)(=O)O)C

InChI 1/C5H13N3O3S/c1-8(2)5(6)7-3-4-12(9,10)11/h3-4H2,1-2H3,(H2,6,7)(H,9,10,11)/f/h6-7,9H

InChI_3D 1S/C5H13N3O3S/c1-8(2)5(6)7-3-4-12(9,10)11/h3-4H2,1-2H3,(H2,6,7)(H,9,10,11)

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9,10,11,12/E:(1,2)(9,10,11)/F:2,3,4,5,1,6,7,8,11,9,10,12/E:(1,2)(10,11)/CRV:12.6/rA:25nCCCCCNNNOOOSHHHHHHHHHHHHH/rB:;;;s4;w1;s1s4;s1s2s3;;;;s5d9d10s11;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s11;/rC:;-1.5,.866,0;0,1.7321,0;0,-1.7321,0;.5,-2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;1.866,-2.9641,0;.134,-3.9641,0;1.5,-4.3301,0;1,-3.4641,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.25,.433,0;-1,-.866,0;2,-4.3301,0;

Duplicates CHEMBL5188714_s0_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188714_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188714_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188714_s0_p0_t0.sdf

Formula	C₅H₁₃N₃O₃S
MW	195.24
InChIKey	YPQPLVJIEOJFAE-BZTMKREHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.74
logP	0.5316
PSA	101.87
MR	45.9732
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.49596
PM7_Total_Energy_ev	-2410.40542
PM7_Electronic_Energy_ev	-12887.83571
PM7_Dipole_Debye	2.8954
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.721
PM7_LUMO_Energy_ev	0.392
PM7_COSMO_Area_square_ang	214.07
PM7_COSMO_Volue_cubic_ang	221.13
PM7_Electron_Affinity_ev	-0.392
PM7_Ionization_Energy_ev	8.721
PM7_Energy_Gap_ev	9.113
PM7_Global_Hardness_ev	4.5565
PM7_Global_Softness_ev	0.21946669592889279
PM7_Chemical_Potential_ev	-4.1645
PM7_Electronigativity_ev	4.1645
PM7_Back_Donation_Energy_ev	-1.139125
PM7_Electrophilicity_ev	1.9031120651816087
OPENEYE_Name	2-[(~{N},~{N}-dimethylcarbamimidoyl)amino]ethanesulfonic acid
SMILES	C(=N)(NCCS(=O)(=O)O)N(C)C
Canonical_SMILES	CN(C(=N)NCCS(=O)(=O)O)C
InChI	1/C5H13N3O3S/c1-8(2)5(6)7-3-4-12(9,10)11/h3-4H2,1-2H3,(H2,6,7)(H,9,10,11)/f/h6-7,9H
InChI_3D	1S/C5H13N3O3S/c1-8(2)5(6)7-3-4-12(9,10)11/h3-4H2,1-2H3,(H2,6,7)(H,9,10,11)
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9,10,11,12/E:(1,2)(9,10,11)/F:2,3,4,5,1,6,7,8,11,9,10,12/E:(1,2)(10,11)/CRV:12.6/rA:25nCCCCCNNNOOOSHHHHHHHHHHHHH/rB:;;;s4;w1;s1s4;s1s2s3;;;;s5d9d10s11;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s7;s11;/rC:;-1.5,.866,0;0,1.7321,0;0,-1.7321,0;.5,-2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;1.866,-2.9641,0;.134,-3.9641,0;1.5,-4.3301,0;1,-3.4641,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.25,.433,0;-1,-.866,0;2,-4.3301,0;
Duplicates	CHEMBL5188714_s0_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188714_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188714_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188714_s0_p0_t0.sdf