CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16001 (5330)

Formula C₃H₈O₁₀P₂

MW 266.04

InChIKey LJQLQCAXBUHEAZ-RWPUQTAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP -1.9075

PSA 190.44

MR 42.041

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -574.28455

PM7_Total_Energy_ev -3787.29973

PM7_Electronic_Energy_ev -19266.84113

PM7_Dipole_Debye 1.6349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.191

PM7_LUMO_Energy_ev -1.231

PM7_COSMO_Area_square_ang 217.17

PM7_COSMO_Volue_cubic_ang 238.74

PM7_Electron_Affinity_ev 1.231

PM7_Ionization_Energy_ev 10.191

PM7_Energy_Gap_ev 8.96

PM7_Global_Hardness_ev 4.48

PM7_Global_Softness_ev 0.22321428571428573

PM7_Chemical_Potential_ev -5.711

PM7_Electronigativity_ev 5.711

PM7_Back_Donation_Energy_ev -1.12

PM7_Electrophilicity_ev 3.640125111607143

OPENEYE_Name phosphono (2~{R})-2-hydroxy-3-phosphonooxy-propanoate

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

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

InChI 1/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/f/h6-7,9-10H

InChI_3D 1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1

AuxInfo 1/1/N:2,3,1,7,4,6,10,11,5,8,9,13,12,15,14/E:(6,7,8)(9,10,11)/F:2,3,1,7,4,10,11,6,8,9,5,13,12,15,14/E:(6,7)(9,10)/rA:23cCCCOOOOOOOOOOPPHHHHHHHH/rB:;s1s2;d1;;;s3;;;;;s1;s2;d5s8s9s12;d6s10s11s13;s2;s2;s3;s7;s8;s9;s10;s11;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;.5,2.5981,0;-2.5,-4.3301,0;.366,-1.366,0;.866,1.2321,0;-.866,2.2321,0;-2.866,-2.9641,0;-1.134,-3.9641,0;-.5,.866,0;-1.5,-2.5981,0;0,1.7321,0;-2,-3.4641,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;.799,-1.116,0;1.299,1.4821,0;-1.299,1.9821,0;-3.299,-3.2141,0;-.701,-3.7141,0;

Duplicates ChEBI16001;ChEBI89363_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16001.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16001.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16001.sdf

Formula	C₃H₈O₁₀P₂
MW	266.04
InChIKey	LJQLQCAXBUHEAZ-RWPUQTAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	-1.9075
PSA	190.44
MR	42.041
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-574.28455
PM7_Total_Energy_ev	-3787.29973
PM7_Electronic_Energy_ev	-19266.84113
PM7_Dipole_Debye	1.6349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.191
PM7_LUMO_Energy_ev	-1.231
PM7_COSMO_Area_square_ang	217.17
PM7_COSMO_Volue_cubic_ang	238.74
PM7_Electron_Affinity_ev	1.231
PM7_Ionization_Energy_ev	10.191
PM7_Energy_Gap_ev	8.96
PM7_Global_Hardness_ev	4.48
PM7_Global_Softness_ev	0.22321428571428573
PM7_Chemical_Potential_ev	-5.711
PM7_Electronigativity_ev	5.711
PM7_Back_Donation_Energy_ev	-1.12
PM7_Electrophilicity_ev	3.640125111607143
OPENEYE_Name	phosphono (2~{R})-2-hydroxy-3-phosphonooxy-propanoate
SMILES	C(=O)(C(COP(=O)(O)O)O)OP(=O)(O)O
Canonical_SMILES	O=C([C@@H](COP(=O)(O)O)O)OP(=O)(O)O
InChI	1/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/f/h6-7,9-10H
InChI_3D	1S/C3H8O10P2/c4-2(1-12-14(6,7)8)3(5)13-15(9,10)11/h2,4H,1H2,(H2,6,7,8)(H2,9,10,11)/t2-/m1/s1
AuxInfo	1/1/N:2,3,1,7,4,6,10,11,5,8,9,13,12,15,14/E:(6,7,8)(9,10,11)/F:2,3,1,7,4,10,11,6,8,9,5,13,12,15,14/E:(6,7)(9,10)/rA:23cCCCOOOOOOOOOOPPHHHHHHHH/rB:;s1s2;d1;;;s3;;;;;s1;s2;d5s8s9s12;d6s10s11s13;s2;s2;s3;s7;s8;s9;s10;s11;/rC:;-1,-1.7321,0;-.5,-.866,0;1,0,0;.5,2.5981,0;-2.5,-4.3301,0;.366,-1.366,0;.866,1.2321,0;-.866,2.2321,0;-2.866,-2.9641,0;-1.134,-3.9641,0;-.5,.866,0;-1.5,-2.5981,0;0,1.7321,0;-2,-3.4641,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;.799,-1.116,0;1.299,1.4821,0;-1.299,1.9821,0;-3.299,-3.2141,0;-.701,-3.7141,0;
Duplicates	ChEBI16001;ChEBI89363_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16001.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16001.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16001.sdf