CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188714_s0_p0_t1 (2530711)

Formula C₅H₁₃N₃O₃S

MW 195.24

InChIKey YPQPLVJIEOJFAE-KOOMONESNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

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 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.09

logP 0.7458

PSA 115.86

MR 46.9359

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.70138

PM7_Total_Energy_ev -2409.22431

PM7_Electronic_Energy_ev -12645.49484

PM7_Dipole_Debye 24.66706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.572

PM7_LUMO_Energy_ev -1.36

PM7_COSMO_Area_square_ang 216.64

PM7_COSMO_Volue_cubic_ang 218.85

PM7_Electron_Affinity_ev 1.36

PM7_Ionization_Energy_ev 8.572

PM7_Energy_Gap_ev 7.212

PM7_Global_Hardness_ev 3.606

PM7_Global_Softness_ev 0.2773155851358846

PM7_Chemical_Potential_ev -4.966

PM7_Electronigativity_ev 4.966

PM7_Back_Donation_Energy_ev -0.9015

PM7_Electrophilicity_ev 3.4194614531336662

OPENEYE_Name 2-[amino(dimethylamino)methylene]ammonioethanesulfonate

SMILES C(=[NH+]CCS(=O)(=O)[O-])(N)N(C)C

Canonical_SMILES CN(/C(=[NH]/CCS(=O)(=O)O)/N)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/h7H,6H2

InChI_3D 1S/C5H14N3O3S/c1-8(2)5(6)7-3-4-12(9,10)11/h7H,3-4,6H2,1-2H3,(H,9,10,11)/b7-5+

AuxInfo 1/1/N:2,3,4,5,1,6,8,7,9,10,11,12/E:(1,2)(9,10,11)/F:m/E:m/CRV:12.6/rA:25nCCCCCNNN+O-OOSHHHHHHHHHHHHH/rB:;;;s4;s1;s1s2s3;w1s4;;;;s5s9d10d11;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;-1.5,.866,0;0,1.7321,0;1.5,-.866,0;2,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;3,-3.4641,0;1.634,-3.0981,0;3.366,-2.0981,0;2.5,-2.5981,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;1.933,-.616,0;1.067,-1.116,0;1.567,-1.9821,0;2.433,-1.4821,0;-.25,-1.299,0;-1,-.866,0;1.25,.433,0;

Duplicates CHEMBL5188714_s0_p0_t1;CHEMBL5188714_s0_p7_t0;CHEMBL5188714_s0_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188714_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188714_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188714_s0_p0_t1.sdf

Formula	C₅H₁₃N₃O₃S
MW	195.24
InChIKey	YPQPLVJIEOJFAE-KOOMONESNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
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	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.09
logP	0.7458
PSA	115.86
MR	46.9359
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.70138
PM7_Total_Energy_ev	-2409.22431
PM7_Electronic_Energy_ev	-12645.49484
PM7_Dipole_Debye	24.66706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.572
PM7_LUMO_Energy_ev	-1.36
PM7_COSMO_Area_square_ang	216.64
PM7_COSMO_Volue_cubic_ang	218.85
PM7_Electron_Affinity_ev	1.36
PM7_Ionization_Energy_ev	8.572
PM7_Energy_Gap_ev	7.212
PM7_Global_Hardness_ev	3.606
PM7_Global_Softness_ev	0.2773155851358846
PM7_Chemical_Potential_ev	-4.966
PM7_Electronigativity_ev	4.966
PM7_Back_Donation_Energy_ev	-0.9015
PM7_Electrophilicity_ev	3.4194614531336662
OPENEYE_Name	2-[amino(dimethylamino)methylene]ammonioethanesulfonate
SMILES	C(=[NH+]CCS(=O)(=O)[O-])(N)N(C)C
Canonical_SMILES	CN(/C(=[NH]/CCS(=O)(=O)O)/N)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/h7H,6H2
InChI_3D	1S/C5H14N3O3S/c1-8(2)5(6)7-3-4-12(9,10)11/h7H,3-4,6H2,1-2H3,(H,9,10,11)/b7-5+
AuxInfo	1/1/N:2,3,4,5,1,6,8,7,9,10,11,12/E:(1,2)(9,10,11)/F:m/E:m/CRV:12.6/rA:25nCCCCCNNN+O-OOSHHHHHHHHHHHHH/rB:;;;s4;s1;s1s2s3;w1s4;;;;s5s9d10d11;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s8;/rC:;-1.5,.866,0;0,1.7321,0;1.5,-.866,0;2,-1.7321,0;-.5,-.866,0;-.5,.866,0;1,0,0;3,-3.4641,0;1.634,-3.0981,0;3.366,-2.0981,0;2.5,-2.5981,0;-1.5,.366,0;-1.5,1.366,0;-2,.866,0;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;1.933,-.616,0;1.067,-1.116,0;1.567,-1.9821,0;2.433,-1.4821,0;-.25,-1.299,0;-1,-.866,0;1.25,.433,0;
Duplicates	CHEMBL5188714_s0_p0_t1;CHEMBL5188714_s0_p7_t0;CHEMBL5188714_s0_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188714_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188714_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188714_s0_p0_t1.sdf