CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111593 (12644)

Formula C₃H₁₀O₆P₂

MW 204.06

InChIKey IVFGIXMLURJXBZ-QHPLZEHWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.62

logP 0.0779

PSA 134.68

MR 38.5092

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -364.25807

PM7_Total_Energy_ev -2630.97984

PM7_Electronic_Energy_ev -11716.41267

PM7_Dipole_Debye 1.02342

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.504

PM7_LUMO_Energy_ev 0.635

PM7_COSMO_Area_square_ang 189.2

PM7_COSMO_Volue_cubic_ang 203.29

PM7_Electron_Affinity_ev -0.635

PM7_Ionization_Energy_ev 9.504

PM7_Energy_Gap_ev 10.139

PM7_Global_Hardness_ev 5.0695

PM7_Global_Softness_ev 0.19725811223986586

PM7_Chemical_Potential_ev -4.4345

PM7_Electronigativity_ev 4.4345

PM7_Back_Donation_Energy_ev -1.267375

PM7_Electrophilicity_ev 1.93951970115396

OPENEYE_Name 1-phosphonopropylphosphonic acid

SMILES CCC(P(=O)(O)O)P(=O)(O)O

Canonical_SMILES CCC(P(=O)(O)O)P(=O)(O)O

InChI 1/C3H10O6P2/c1-2-3(10(4,5)6)11(7,8)9/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)/f/h4-5,7-8H

InChI_3D 1S/C3H10O6P2/c1-2-3(10(4,5)6)11(7,8)9/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)

AuxInfo 1/1/N:1,2,3,4,6,7,5,8,9,10,11/E:(4,5,6,7,8,9)(10,11)/gE:(1,2)/F:1,2,3,6,7,4,8,9,5,10,11/E:(4,5,7,8)(6,9)(10,11)/rA:21nCCCOOOOOOPPHHHHHHHHHH/rB:s1;s2;;;;;;;s3d4s6s7;s3d5s8s9;s1;s1;s1;s2;s2;s3;s6;s7;s8;s9;/rC:;0,1,0;0,2,0;1,1,0;-1,1,0;1,3,0;2,2,0;-1,3,0;-2,2,0;1,2,0;-1,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;0,2.5,0;1.433,3.25,0;2.25,1.567,0;-1.433,3.25,0;-2.25,1.567,0;

Duplicates CHEMBL111593

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111593.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111593.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111593.sdf

Formula	C₃H₁₀O₆P₂
MW	204.06
InChIKey	IVFGIXMLURJXBZ-QHPLZEHWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.62
logP	0.0779
PSA	134.68
MR	38.5092
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-364.25807
PM7_Total_Energy_ev	-2630.97984
PM7_Electronic_Energy_ev	-11716.41267
PM7_Dipole_Debye	1.02342
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.504
PM7_LUMO_Energy_ev	0.635
PM7_COSMO_Area_square_ang	189.2
PM7_COSMO_Volue_cubic_ang	203.29
PM7_Electron_Affinity_ev	-0.635
PM7_Ionization_Energy_ev	9.504
PM7_Energy_Gap_ev	10.139
PM7_Global_Hardness_ev	5.0695
PM7_Global_Softness_ev	0.19725811223986586
PM7_Chemical_Potential_ev	-4.4345
PM7_Electronigativity_ev	4.4345
PM7_Back_Donation_Energy_ev	-1.267375
PM7_Electrophilicity_ev	1.93951970115396
OPENEYE_Name	1-phosphonopropylphosphonic acid
SMILES	CCC(P(=O)(O)O)P(=O)(O)O
Canonical_SMILES	CCC(P(=O)(O)O)P(=O)(O)O
InChI	1/C3H10O6P2/c1-2-3(10(4,5)6)11(7,8)9/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)/f/h4-5,7-8H
InChI_3D	1S/C3H10O6P2/c1-2-3(10(4,5)6)11(7,8)9/h3H,2H2,1H3,(H2,4,5,6)(H2,7,8,9)
AuxInfo	1/1/N:1,2,3,4,6,7,5,8,9,10,11/E:(4,5,6,7,8,9)(10,11)/gE:(1,2)/F:1,2,3,6,7,4,8,9,5,10,11/E:(4,5,7,8)(6,9)(10,11)/rA:21nCCCOOOOOOPPHHHHHHHHHH/rB:s1;s2;;;;;;;s3d4s6s7;s3d5s8s9;s1;s1;s1;s2;s2;s3;s6;s7;s8;s9;/rC:;0,1,0;0,2,0;1,1,0;-1,1,0;1,3,0;2,2,0;-1,3,0;-2,2,0;1,2,0;-1,2,0;.5,0,0;0,-.5,0;-.5,0,0;-.5,1,0;.5,1,0;0,2.5,0;1.433,3.25,0;2.25,1.567,0;-1.433,3.25,0;-2.25,1.567,0;
Duplicates	CHEMBL111593
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111593.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111593.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111593.sdf