CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44981 (13468)

Formula C₃H₉O₅P

MW 156.07

InChIKey HYCSHFLKPSMPGO-JYEHRPOANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 17

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.41

logP -0.5219

PSA 96.8

MR 29.7689

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -289.86507

PM7_Total_Energy_ev -2145.16093

PM7_Electronic_Energy_ev -8458.78177

PM7_Dipole_Debye 3.1316

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.231

PM7_LUMO_Energy_ev -0.345

PM7_COSMO_Area_square_ang 173.14

PM7_COSMO_Volue_cubic_ang 162.82

PM7_Electron_Affinity_ev 0.345

PM7_Ionization_Energy_ev 10.231

PM7_Energy_Gap_ev 9.886

PM7_Global_Hardness_ev 4.943

PM7_Global_Softness_ev 0.20230629172567266

PM7_Chemical_Potential_ev -5.288

PM7_Electronigativity_ev 5.288

PM7_Back_Donation_Energy_ev -1.23575

PM7_Electrophilicity_ev 2.828539753186324

OPENEYE_Name 3-hydroxypropyl dihydrogen phosphate

SMILES C(CO)COP(=O)(O)O

Canonical_SMILES OCCCOP(=O)(O)O

InChI 1/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)/f/h5-6H

InChI_3D 1S/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9/E:(5,6,7)/F:1,2,3,5,6,7,4,8,9/E:(5,6)/rA:18nCCCOOOOOPHHHHHHHHH/rB:s1;s1;;s2;;;s3;d4s6s7s8;s1;s1;s2;s2;s3;s3;s5;s6;s7;/rC:;1,0,0;-1,0,0;-4,0,0;2,0,0;-3,1,0;-3,-1,0;-2,0,0;-3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.25,.433,0;-3.433,1.25,0;-2.567,-1.25,0;

Duplicates ChEBI44981

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44981.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44981.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44981.sdf

Formula	C₃H₉O₅P
MW	156.07
InChIKey	HYCSHFLKPSMPGO-JYEHRPOANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	17
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.41
logP	-0.5219
PSA	96.8
MR	29.7689
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-289.86507
PM7_Total_Energy_ev	-2145.16093
PM7_Electronic_Energy_ev	-8458.78177
PM7_Dipole_Debye	3.1316
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.231
PM7_LUMO_Energy_ev	-0.345
PM7_COSMO_Area_square_ang	173.14
PM7_COSMO_Volue_cubic_ang	162.82
PM7_Electron_Affinity_ev	0.345
PM7_Ionization_Energy_ev	10.231
PM7_Energy_Gap_ev	9.886
PM7_Global_Hardness_ev	4.943
PM7_Global_Softness_ev	0.20230629172567266
PM7_Chemical_Potential_ev	-5.288
PM7_Electronigativity_ev	5.288
PM7_Back_Donation_Energy_ev	-1.23575
PM7_Electrophilicity_ev	2.828539753186324
OPENEYE_Name	3-hydroxypropyl dihydrogen phosphate
SMILES	C(CO)COP(=O)(O)O
Canonical_SMILES	OCCCOP(=O)(O)O
InChI	1/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)/f/h5-6H
InChI_3D	1S/C3H9O5P/c4-2-1-3-8-9(5,6)7/h4H,1-3H2,(H2,5,6,7)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9/E:(5,6,7)/F:1,2,3,5,6,7,4,8,9/E:(5,6)/rA:18nCCCOOOOOPHHHHHHHHH/rB:s1;s1;;s2;;;s3;d4s6s7s8;s1;s1;s2;s2;s3;s3;s5;s6;s7;/rC:;1,0,0;-1,0,0;-4,0,0;2,0,0;-3,1,0;-3,-1,0;-2,0,0;-3,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2.25,.433,0;-3.433,1.25,0;-2.567,-1.25,0;
Duplicates	ChEBI44981
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44981.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44981.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44981.sdf