CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17402 (6351)

Formula C₄H₉O₅P

MW 168.09

InChIKey NFNSOHPYYIZPLS-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 5

Unbranched_Chain 1

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 0.18

logP 0.2783

PSA 93.64

MR 33.6141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.07309

PM7_Total_Energy_ev -2268.96903

PM7_Electronic_Energy_ev -9799.95677

PM7_Dipole_Debye 2.8968

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.153

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 180.83

PM7_COSMO_Volue_cubic_ang 177.74

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 10.153

PM7_Energy_Gap_ev 9.307

PM7_Global_Hardness_ev 4.6535

PM7_Global_Softness_ev 0.21489201676157732

PM7_Chemical_Potential_ev -5.4995

PM7_Electronigativity_ev 5.4995

PM7_Back_Donation_Energy_ev -1.163375

PM7_Electrophilicity_ev 3.2496508273342646

OPENEYE_Name phosphono 2-methylpropanoate

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

Canonical_SMILES CC(C(=O)OP(=O)(O)O)C

InChI 1/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)/f/h6-7H

InChI_3D 1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)

AuxInfo 1/1/N:2,3,4,1,5,6,7,8,9,10/E:(1,2)(6,7,8)/F:2,3,4,1,5,7,8,6,9,10/E:(1,2)(6,7)/rA:19nCCCCOOOOOPHHHHHHHHH/rB:;;s1s2s3;d1;;;;s1;d6s7s8s9;s2;s2;s2;s3;s3;s3;s4;s7;s8;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;1.299,1.4821,0;-1.299,1.9821,0;

Duplicates ChEBI17402

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17402.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17402.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17402.sdf

Formula	C₄H₉O₅P
MW	168.09
InChIKey	NFNSOHPYYIZPLS-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	5
Unbranched_Chain	1
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	0.18
logP	0.2783
PSA	93.64
MR	33.6141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.07309
PM7_Total_Energy_ev	-2268.96903
PM7_Electronic_Energy_ev	-9799.95677
PM7_Dipole_Debye	2.8968
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.153
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	180.83
PM7_COSMO_Volue_cubic_ang	177.74
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	10.153
PM7_Energy_Gap_ev	9.307
PM7_Global_Hardness_ev	4.6535
PM7_Global_Softness_ev	0.21489201676157732
PM7_Chemical_Potential_ev	-5.4995
PM7_Electronigativity_ev	5.4995
PM7_Back_Donation_Energy_ev	-1.163375
PM7_Electrophilicity_ev	3.2496508273342646
OPENEYE_Name	phosphono 2-methylpropanoate
SMILES	C(=O)(C(C)C)OP(=O)(O)O
Canonical_SMILES	CC(C(=O)OP(=O)(O)O)C
InChI	1/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)/f/h6-7H
InChI_3D	1S/C4H9O5P/c1-3(2)4(5)9-10(6,7)8/h3H,1-2H3,(H2,6,7,8)
AuxInfo	1/1/N:2,3,4,1,5,6,7,8,9,10/E:(1,2)(6,7,8)/F:2,3,4,1,5,7,8,6,9,10/E:(1,2)(6,7)/rA:19nCCCCOOOOOPHHHHHHHHH/rB:;;s1s2s3;d1;;;;s1;d6s7s8s9;s2;s2;s2;s3;s3;s3;s4;s7;s8;/rC:;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;.5,2.5981,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.75,-1.299,0;1.299,1.4821,0;-1.299,1.9821,0;
Duplicates	ChEBI17402
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17402.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17402.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17402.sdf