CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2636_p0 (722)

Formula C₅H₁₅N₂O₃PS

MW 214.22

InChIKey JKOQGQFVAUAYPM-DEPUQRHONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 26

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 4

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.69

logP 0.8419

PSA 130.69

MR 50.2362

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.56451

PM7_Total_Energy_ev -2430.06509

PM7_Electronic_Energy_ev -11756.86138

PM7_Dipole_Debye 3.00736

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.292

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 246.36

PM7_COSMO_Volue_cubic_ang 248.67

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 9.292

PM7_Energy_Gap_ev 8.715

PM7_Global_Hardness_ev 4.3575

PM7_Global_Softness_ev 0.22948938611589215

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -1.089375

PM7_Electrophilicity_ev 2.793951835915089

OPENEYE_Name 2-(3-aminopropylamino)ethylsulfanylphosphonic acid

SMILES C(CN)CNCCSP(=O)(O)O

Canonical_SMILES NCCCNCCSP(=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/h8-9H

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

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(8,9,10)/F:1,2,3,4,5,6,7,9,10,8,11,12/E:(8,9)/rA:27nCCCCCNNOOOPSHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s3s4;;;;d8s9s10;s5s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s10;/rC:;1,0,0;-1,0,0;-2.5,-.866,0;-3,-1.7321,0;2,0,0;-2,0,0;-4.5,-4.3301,0;-4.866,-2.9641,0;-3.134,-3.9641,0;-4,-3.4641,0;-3.5,-2.5981,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;-2.933,-.616,0;-2.067,-1.116,0;-2.567,-1.9821,0;-3.433,-1.4821,0;2.25,.433,0;2.25,-.433,0;-2.25,.433,0;-5.299,-3.2141,0;-2.701,-3.7141,0;

Duplicates ChEBI2636_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2636_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2636_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2636_p0.sdf

Formula	C₅H₁₅N₂O₃PS
MW	214.22
InChIKey	JKOQGQFVAUAYPM-DEPUQRHONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	26
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	4
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.69
logP	0.8419
PSA	130.69
MR	50.2362
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.56451
PM7_Total_Energy_ev	-2430.06509
PM7_Electronic_Energy_ev	-11756.86138
PM7_Dipole_Debye	3.00736
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.292
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	246.36
PM7_COSMO_Volue_cubic_ang	248.67
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	9.292
PM7_Energy_Gap_ev	8.715
PM7_Global_Hardness_ev	4.3575
PM7_Global_Softness_ev	0.22948938611589215
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-1.089375
PM7_Electrophilicity_ev	2.793951835915089
OPENEYE_Name	2-(3-aminopropylamino)ethylsulfanylphosphonic acid
SMILES	C(CN)CNCCSP(=O)(O)O
Canonical_SMILES	NCCCNCCSP(=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/h8-9H
InChI_3D	1S/C5H15N2O3PS/c6-2-1-3-7-4-5-12-11(8,9)10/h7H,1-6H2,(H2,8,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12/E:(8,9,10)/F:1,2,3,4,5,6,7,9,10,8,11,12/E:(8,9)/rA:27nCCCCCNNOOOPSHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s2;s3s4;;;;d8s9s10;s5s11;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s9;s10;/rC:;1,0,0;-1,0,0;-2.5,-.866,0;-3,-1.7321,0;2,0,0;-2,0,0;-4.5,-4.3301,0;-4.866,-2.9641,0;-3.134,-3.9641,0;-4,-3.4641,0;-3.5,-2.5981,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;-2.933,-.616,0;-2.067,-1.116,0;-2.567,-1.9821,0;-3.433,-1.4821,0;2.25,.433,0;2.25,-.433,0;-2.25,.433,0;-5.299,-3.2141,0;-2.701,-3.7141,0;
Duplicates	ChEBI2636_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2636_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2636_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2636_p0.sdf