CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17260 (6264)

Formula C₄H₉O₅P

MW 168.09

InChIKey JSHMCUNOMIZJDJ-ZDKSUBDRNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.25

logP 0.4224

PSA 93.64

MR 33.6141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -306.67083

PM7_Total_Energy_ev -2268.96213

PM7_Electronic_Energy_ev -9588.7505

PM7_Dipole_Debye 2.77793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.17

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 183.26

PM7_COSMO_Volue_cubic_ang 176.05

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 10.17

PM7_Energy_Gap_ev 9.295

PM7_Global_Hardness_ev 4.6475

PM7_Global_Softness_ev 0.2151694459386767

PM7_Chemical_Potential_ev -5.5225

PM7_Electronigativity_ev 5.5225

PM7_Back_Donation_Energy_ev -1.161875

PM7_Electrophilicity_ev 3.2811195535233995

OPENEYE_Name phosphono butanoate

SMILES C(=O)(CCC)OP(=O)(O)O

Canonical_SMILES CCCC(=O)OP(=O)(O)O

InChI 1/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)/f/h6-7H

InChI_3D 1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)

AuxInfo 1/1/N:2,4,3,1,5,6,7,8,9,10/E:(6,7,8)/F:2,4,3,1,5,7,8,6,9,10/E:(6,7)/rA:19nCCCCOOOOOPHHHHHHHHH/rB:;s1;s2s3;d1;;;;s1;d6s7s8s9;s2;s2;s2;s3;s3;s4;s4;s7;s8;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.299,1.4821,0;-1.299,1.9821,0;

Duplicates ChEBI17260

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17260.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17260.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17260.sdf

Formula	C₄H₉O₅P
MW	168.09
InChIKey	JSHMCUNOMIZJDJ-ZDKSUBDRNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.25
logP	0.4224
PSA	93.64
MR	33.6141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-306.67083
PM7_Total_Energy_ev	-2268.96213
PM7_Electronic_Energy_ev	-9588.7505
PM7_Dipole_Debye	2.77793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.17
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	183.26
PM7_COSMO_Volue_cubic_ang	176.05
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	10.17
PM7_Energy_Gap_ev	9.295
PM7_Global_Hardness_ev	4.6475
PM7_Global_Softness_ev	0.2151694459386767
PM7_Chemical_Potential_ev	-5.5225
PM7_Electronigativity_ev	5.5225
PM7_Back_Donation_Energy_ev	-1.161875
PM7_Electrophilicity_ev	3.2811195535233995
OPENEYE_Name	phosphono butanoate
SMILES	C(=O)(CCC)OP(=O)(O)O
Canonical_SMILES	CCCC(=O)OP(=O)(O)O
InChI	1/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)/f/h6-7H
InChI_3D	1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)
AuxInfo	1/1/N:2,4,3,1,5,6,7,8,9,10/E:(6,7,8)/F:2,4,3,1,5,7,8,6,9,10/E:(6,7)/rA:19nCCCCOOOOOPHHHHHHHHH/rB:;s1;s2s3;d1;;;;s1;d6s7s8s9;s2;s2;s2;s3;s3;s4;s4;s7;s8;/rC:;-1.5,-2.5981,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;1.299,1.4821,0;-1.299,1.9821,0;
Duplicates	ChEBI17260
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17260.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17260.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17260.sdf