CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2636_p7 (723)

Formula C₅H₁₅N₂O₃PS

MW 214.22

InChIKey JKOQGQFVAUAYPM-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.02

logP -1.9923

PSA 136.89

MR 52.7516

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.69814

PM7_Total_Energy_ev -2427.2207

PM7_Electronic_Energy_ev -13888.71278

PM7_Dipole_Debye 12.23468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.764

PM7_LUMO_Energy_ev 0.828

PM7_COSMO_Area_square_ang 205.16

PM7_COSMO_Volue_cubic_ang 227.35

PM7_Electron_Affinity_ev -0.828

PM7_Ionization_Energy_ev 7.764

PM7_Energy_Gap_ev 8.592

PM7_Global_Hardness_ev 4.296

PM7_Global_Softness_ev 0.23277467411545624

PM7_Chemical_Potential_ev -3.468

PM7_Electronigativity_ev 3.468

PM7_Back_Donation_Energy_ev -1.074

PM7_Electrophilicity_ev 1.3997932960893855

OPENEYE_Name 3-azaniumylpropyl(2-phosphonatosulfanylethyl)ammonium

SMILES C(C[NH3+])C[NH2+]CCSP(=O)([O-])[O-]

Canonical_SMILES [NH3+]CCC[NH2+]CCSP(=O)(O)O

InChI 1/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)/f/h6-7H

InChI_3D 1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(8,9,10)/F:m/E:m/rA:27nCCCCCN+N+OO-O-PSHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s3s4;;;;d8s9s10;s5s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s6;s7;/rC:;1,0,0;-1,0,0;-3,0,0;-4,0,0;1,-1,0;-2,0,0;-7,0,0;-6,1,0;-6,-1,0;-6,0,0;-5,0,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-1,-.5,0;-1,.5,0;-3,.5,0;-3,-.5,0;-4,-.5,0;-4,.5,0;1.5,-1,0;.5,-1,0;-2,-.5,0;1,-1.5,0;-2,.5,0;

Duplicates ChEBI2636_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2636_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2636_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2636_p7.sdf

Formula	C₅H₁₅N₂O₃PS
MW	214.22
InChIKey	JKOQGQFVAUAYPM-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.02
logP	-1.9923
PSA	136.89
MR	52.7516
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.69814
PM7_Total_Energy_ev	-2427.2207
PM7_Electronic_Energy_ev	-13888.71278
PM7_Dipole_Debye	12.23468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.764
PM7_LUMO_Energy_ev	0.828
PM7_COSMO_Area_square_ang	205.16
PM7_COSMO_Volue_cubic_ang	227.35
PM7_Electron_Affinity_ev	-0.828
PM7_Ionization_Energy_ev	7.764
PM7_Energy_Gap_ev	8.592
PM7_Global_Hardness_ev	4.296
PM7_Global_Softness_ev	0.23277467411545624
PM7_Chemical_Potential_ev	-3.468
PM7_Electronigativity_ev	3.468
PM7_Back_Donation_Energy_ev	-1.074
PM7_Electrophilicity_ev	1.3997932960893855
OPENEYE_Name	3-azaniumylpropyl(2-phosphonatosulfanylethyl)ammonium
SMILES	C(C[NH3+])C[NH2+]CCSP(=O)([O-])[O-]
Canonical_SMILES	[NH3+]CCC[NH2+]CCSP(=O)(O)O
InChI	1/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)/f/h6-7H
InChI_3D	1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(8,9,10)/F:m/E:m/rA:27nCCCCCN+N+OO-O-PSHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s3s4;;;;d8s9s10;s5s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s6;s7;/rC:;1,0,0;-1,0,0;-3,0,0;-4,0,0;1,-1,0;-2,0,0;-7,0,0;-6,1,0;-6,-1,0;-6,0,0;-5,0,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-1,-.5,0;-1,.5,0;-3,.5,0;-3,-.5,0;-4,-.5,0;-4,.5,0;1.5,-1,0;.5,-1,0;-2,-.5,0;1,-1.5,0;-2,.5,0;
Duplicates	ChEBI2636_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2636_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2636_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2636_p7.sdf