CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32896 (10420)

Formula C₃H₇O₉PS

MW 250.12

InChIKey CABHHUMGNFUZCZ-BOPSPJIMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.58

logP -0.4825

PSA 176.62

MR 40.9147

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -452.41774

PM7_Total_Energy_ev -3476.56052

PM7_Electronic_Energy_ev -17155.48552

PM7_Dipole_Debye 3.93382

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.476

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 213.54

PM7_COSMO_Volue_cubic_ang 226.62

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 10.476

PM7_Energy_Gap_ev 9.463

PM7_Global_Hardness_ev 4.7315

PM7_Global_Softness_ev 0.2113494663425975

PM7_Chemical_Potential_ev -5.7445

PM7_Electronigativity_ev 5.7445

PM7_Back_Donation_Energy_ev -1.182875

PM7_Electrophilicity_ev 3.4871901352636585

OPENEYE_Name (2~{R})-2-phosphonooxy-3-sulfo-propanoic acid

SMILES C(=O)(C(CS(=O)(=O)O)OP(=O)(O)O)O

Canonical_SMILES OC(=O)[C@@H](OP(=O)(O)O)CS(=O)(=O)O

InChI 1/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/f/h4,6-7,9H

InChI_3D 1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,8,5,9,10,6,7,11,12,13,14/E:(4,5)(6,7,8)(9,10,11)/F:2,3,1,8,4,9,10,5,11,6,7,12,13,14/E:(6,7)(10,11)/CRV:14.6/rA:21cCCCOOOOOOOOOPSHHHHHHH/rB:;s1s2;d1;;;;s1;;;;s3;d5s9s10s12;s2d6d7s11;s2;s2;s3;s8;s9;s10;s11;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;2.0981,-2.366,0;-.634,-3.0981,0;-2.366,-2.0981,0;-.5,.866,0;1.7321,-1,0;.7321,-2.7321,0;-2,-3.4641,0;.366,-1.366,0;1.2321,-1.866,0;-1.5,-2.5981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;2.2321,-1,0;.9821,-3.1651,0;-1.75,-3.8971,0;

Duplicates ChEBI32896

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32896.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32896.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32896.sdf

Formula	C₃H₇O₉PS
MW	250.12
InChIKey	CABHHUMGNFUZCZ-BOPSPJIMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.58
logP	-0.4825
PSA	176.62
MR	40.9147
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-452.41774
PM7_Total_Energy_ev	-3476.56052
PM7_Electronic_Energy_ev	-17155.48552
PM7_Dipole_Debye	3.93382
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.476
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	213.54
PM7_COSMO_Volue_cubic_ang	226.62
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	10.476
PM7_Energy_Gap_ev	9.463
PM7_Global_Hardness_ev	4.7315
PM7_Global_Softness_ev	0.2113494663425975
PM7_Chemical_Potential_ev	-5.7445
PM7_Electronigativity_ev	5.7445
PM7_Back_Donation_Energy_ev	-1.182875
PM7_Electrophilicity_ev	3.4871901352636585
OPENEYE_Name	(2~{R})-2-phosphonooxy-3-sulfo-propanoic acid
SMILES	C(=O)(C(CS(=O)(=O)O)OP(=O)(O)O)O
Canonical_SMILES	OC(=O)[C@@H](OP(=O)(O)O)CS(=O)(=O)O
InChI	1/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/f/h4,6-7,9H
InChI_3D	1S/C3H7O9PS/c4-3(5)2(1-14(9,10)11)12-13(6,7)8/h2H,1H2,(H,4,5)(H2,6,7,8)(H,9,10,11)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,8,5,9,10,6,7,11,12,13,14/E:(4,5)(6,7,8)(9,10,11)/F:2,3,1,8,4,9,10,5,11,6,7,12,13,14/E:(6,7)(10,11)/CRV:14.6/rA:21cCCCOOOOOOOOOPSHHHHHHH/rB:;s1s2;d1;;;;s1;;;;s3;d5s9s10s12;s2d6d7s11;s2;s2;s3;s8;s9;s10;s11;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;2.0981,-2.366,0;-.634,-3.0981,0;-2.366,-2.0981,0;-.5,.866,0;1.7321,-1,0;.7321,-2.7321,0;-2,-3.4641,0;.366,-1.366,0;1.2321,-1.866,0;-1.5,-2.5981,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;-.25,1.299,0;2.2321,-1,0;.9821,-3.1651,0;-1.75,-3.8971,0;
Duplicates	ChEBI32896
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32896.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32896.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32896.sdf