CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32989_s0_p0_t0 (10457)

Formula C₃H₁₀N₃O₅PS

MW 231.16

InChIKey ZGZSALVJNJADDS-QWTUIDTQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP -3.07

logP 0.162

PSA 171.76

MR 46.5655

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.86059

PM7_Total_Energy_ev -2892.12733

PM7_Electronic_Energy_ev -13676.22739

PM7_Dipole_Debye 5.4303

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.299

PM7_COSMO_Area_square_ang 229.77

PM7_COSMO_Volue_cubic_ang 230.7

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.937

PM7_Global_Hardness_ev 4.4685

PM7_Global_Softness_ev 0.22378874342620567

PM7_Chemical_Potential_ev -4.7675

PM7_Electronigativity_ev 4.7675

PM7_Back_Donation_Energy_ev -1.117125

PM7_Electrophilicity_ev 2.5432534687255233

OPENEYE_Name (~{S})-2-[(~{N}-phosphonocarbamimidoyl)amino]ethanesulfinic acid

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

Canonical_SMILES N=C(NP(=O)(O)O)NCC[S@@](=O)O

InChI 1/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/f/h4-8,10H

InChI_3D 1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)

AuxInfo 1/1/N:2,3,1,4,5,6,7,9,10,8,11,12,13/E:(7,8,9)(10,11)/F:2,3,1,4,5,6,9,10,7,11,8,12,13/E:(7,8)/rA:23cCCCNNNOOOOOPSHHHHHHHHHH/rB:;s2;w1;s1s2;s1;;;;;;s6d7s9s10;s3d8s11;s2;s2;s3;s3;s4;s5;s6;s9;s10;s11;/rC:;0,-1.7321,0;.5,-2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;-.866,2.2321,0;2,-3.4641,0;.866,1.2321,0;.5,2.5981,0;.5,-4.3301,0;0,1.7321,0;1,-3.4641,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.25,-.433,0;-1,-.866,0;-1,.866,0;1.299,1.4821,0;.25,3.0311,0;.75,-4.7631,0;

Duplicates ChEBI32989_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32989_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32989_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32989_s0_p0_t0.sdf

Formula	C₃H₁₀N₃O₅PS
MW	231.16
InChIKey	ZGZSALVJNJADDS-QWTUIDTQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	-3.07
logP	0.162
PSA	171.76
MR	46.5655
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.86059
PM7_Total_Energy_ev	-2892.12733
PM7_Electronic_Energy_ev	-13676.22739
PM7_Dipole_Debye	5.4303
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.299
PM7_COSMO_Area_square_ang	229.77
PM7_COSMO_Volue_cubic_ang	230.7
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.937
PM7_Global_Hardness_ev	4.4685
PM7_Global_Softness_ev	0.22378874342620567
PM7_Chemical_Potential_ev	-4.7675
PM7_Electronigativity_ev	4.7675
PM7_Back_Donation_Energy_ev	-1.117125
PM7_Electrophilicity_ev	2.5432534687255233
OPENEYE_Name	(~{S})-2-[(~{N}-phosphonocarbamimidoyl)amino]ethanesulfinic acid
SMILES	C(=N)(NCCS(=O)O)NP(=O)(O)O
Canonical_SMILES	N=C(NP(=O)(O)O)NCC[S@@](=O)O
InChI	1/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)/f/h4-8,10H
InChI_3D	1S/C3H10N3O5PS/c4-3(6-12(7,8)9)5-1-2-13(10)11/h1-2H2,(H,10,11)(H5,4,5,6,7,8,9)
AuxInfo	1/1/N:2,3,1,4,5,6,7,9,10,8,11,12,13/E:(7,8,9)(10,11)/F:2,3,1,4,5,6,9,10,7,11,8,12,13/E:(7,8)/rA:23cCCCNNNOOOOOPSHHHHHHHHHH/rB:;s2;w1;s1s2;s1;;;;;;s6d7s9s10;s3d8s11;s2;s2;s3;s3;s4;s5;s6;s9;s10;s11;/rC:;0,-1.7321,0;.5,-2.5981,0;1,0,0;-.5,-.866,0;-.5,.866,0;-.866,2.2321,0;2,-3.4641,0;.866,1.2321,0;.5,2.5981,0;.5,-4.3301,0;0,1.7321,0;1,-3.4641,0;-.433,-1.9821,0;.433,-1.4821,0;.933,-2.3481,0;.067,-2.8481,0;1.25,-.433,0;-1,-.866,0;-1,.866,0;1.299,1.4821,0;.25,3.0311,0;.75,-4.7631,0;
Duplicates	ChEBI32989_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32989_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32989_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32989_s0_p0_t0.sdf