CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192163_s0 (105818)

Formula C₃H₇O₆P

MW 170.06

InChIKey XWNOCINUJAJTTH-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP -1.3445

PSA 113.87

MR 29.9689

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.57788

PM7_Total_Energy_ev -2412.79042

PM7_Electronic_Energy_ev -10029.17915

PM7_Dipole_Debye 3.61778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.942

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 167.32

PM7_COSMO_Volue_cubic_ang 163.71

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 9.942

PM7_Energy_Gap_ev 9.236

PM7_Global_Hardness_ev 4.618

PM7_Global_Softness_ev 0.21654395842355997

PM7_Chemical_Potential_ev -5.324

PM7_Electronigativity_ev 5.324

PM7_Back_Donation_Energy_ev -1.1545

PM7_Electrophilicity_ev 3.0689666522304027

OPENEYE_Name [(1~{S})-1-formyl-2-hydroxy-ethyl] dihydrogen phosphate

SMILES C(=O)C(CO)OP(=O)(O)O

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

InChI 1/C3H7O6P/c4-1-3(2-5)9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/f/h6-7H

InChI_3D 1S/C3H7O6P/c4-1-3(2-5)9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m1/s1

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,10/E:(6,7,8)/F:1,2,3,4,6,7,8,5,9,10/E:(6,7)/rA:17cCCCOOOOOOPHHHHHHH/rB:;s1s2;d1;;s2;;;s3;d5s7s8s9;s1;s2;s2;s3;s6;s7;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-3.0981,.634,0;-1.5,-2.5981,0;-2.7321,-.7321,0;-1.7321,1,0;-1.366,-.366,0;-2.2321,.134,0;-.25,.433,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.067,-1.116,0;-2,-2.5981,0;-3.2321,-.7321,0;-1.2321,1,0;

Duplicates ChEBI192163_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192163_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192163_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192163_s0.sdf

Formula	C₃H₇O₆P
MW	170.06
InChIKey	XWNOCINUJAJTTH-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	-1.3445
PSA	113.87
MR	29.9689
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.57788
PM7_Total_Energy_ev	-2412.79042
PM7_Electronic_Energy_ev	-10029.17915
PM7_Dipole_Debye	3.61778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.942
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	167.32
PM7_COSMO_Volue_cubic_ang	163.71
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	9.942
PM7_Energy_Gap_ev	9.236
PM7_Global_Hardness_ev	4.618
PM7_Global_Softness_ev	0.21654395842355997
PM7_Chemical_Potential_ev	-5.324
PM7_Electronigativity_ev	5.324
PM7_Back_Donation_Energy_ev	-1.1545
PM7_Electrophilicity_ev	3.0689666522304027
OPENEYE_Name	[(1~{S})-1-formyl-2-hydroxy-ethyl] dihydrogen phosphate
SMILES	C(=O)C(CO)OP(=O)(O)O
Canonical_SMILES	OC[C@H](OP(=O)(O)O)C=O
InChI	1/C3H7O6P/c4-1-3(2-5)9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/f/h6-7H
InChI_3D	1S/C3H7O6P/c4-1-3(2-5)9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m1/s1
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,10/E:(6,7,8)/F:1,2,3,4,6,7,8,5,9,10/E:(6,7)/rA:17cCCCOOOOOOPHHHHHHH/rB:;s1s2;d1;;s2;;;s3;d5s7s8s9;s1;s2;s2;s3;s6;s7;s8;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;-3.0981,.634,0;-1.5,-2.5981,0;-2.7321,-.7321,0;-1.7321,1,0;-1.366,-.366,0;-2.2321,.134,0;-.25,.433,0;-1.433,-1.4821,0;-.567,-1.9821,0;-.067,-1.116,0;-2,-2.5981,0;-3.2321,-.7321,0;-1.2321,1,0;
Duplicates	ChEBI192163_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192163_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192163_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192163_s0.sdf