CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199509 (2542481)

Formula C₉H₂₁O₄P

MW 224.24

InChIKey SZTDSGCADFWGKM-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.43

logP 0.4967

PSA 87.57

MR 57.5259

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.75645

PM7_Total_Energy_ev -2746.42955

PM7_Electronic_Energy_ev -15540.44462

PM7_Dipole_Debye 6.69845

PM7_Point_Group C3

PM7_HOMO_Energy_ev -9.211

PM7_LUMO_Energy_ev 2.258

PM7_COSMO_Area_square_ang 273.42

PM7_COSMO_Volue_cubic_ang 285.23

PM7_Electron_Affinity_ev -2.258

PM7_Ionization_Energy_ev 9.211

PM7_Energy_Gap_ev 11.469

PM7_Global_Hardness_ev 5.7345

PM7_Global_Softness_ev 0.1743831197140117

PM7_Chemical_Potential_ev -3.4765

PM7_Electronigativity_ev 3.4765

PM7_Back_Donation_Energy_ev -1.433625

PM7_Electrophilicity_ev 1.053801748190775

OPENEYE_Name 3-[bis(3-hydroxypropyl)phosphoryl]propan-1-ol

SMILES C(CO)CP(=O)(CCCO)CCCO

Canonical_SMILES OCCCP(=O)(CCCO)CCCO

InChI 1/C9H21O4P/c10-4-1-7-14(13,8-2-5-11)9-3-6-12/h10-12H,1-9H2

InChI_3D 1S/C9H21O4P/c10-4-1-7-14(13,8-2-5-11)9-3-6-12/h10-12H,1-9H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,11,12,13,10,14/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:35nCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;;s4;s5;s6;s7s8s9d10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;/rC:;-2,2,0;-2,-2,0;1,0,0;-2,3,0;-2,-3,0;-1,0,0;-2,1,0;-2,-1,0;-3,0,0;2,0,0;-2,4,0;-2,-4,0;-2,0,0;0,-.5,0;0,.5,0;-2.5,2,0;-1.5,2,0;-1.5,-2,0;-2.5,-2,0;1,.5,0;1,-.5,0;-1.5,3,0;-2.5,3,0;-2.5,-3,0;-1.5,-3,0;-1,.5,0;-1,-.5,0;-2.5,1,0;-1.5,1,0;-1.5,-1,0;-2.5,-1,0;2.25,.433,0;-1.567,4.25,0;-2.433,-4.25,0;

Duplicates CHEMBL5199509

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199509.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199509.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199509.sdf

Formula	C₉H₂₁O₄P
MW	224.24
InChIKey	SZTDSGCADFWGKM-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.43
logP	0.4967
PSA	87.57
MR	57.5259
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.75645
PM7_Total_Energy_ev	-2746.42955
PM7_Electronic_Energy_ev	-15540.44462
PM7_Dipole_Debye	6.69845
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-9.211
PM7_LUMO_Energy_ev	2.258
PM7_COSMO_Area_square_ang	273.42
PM7_COSMO_Volue_cubic_ang	285.23
PM7_Electron_Affinity_ev	-2.258
PM7_Ionization_Energy_ev	9.211
PM7_Energy_Gap_ev	11.469
PM7_Global_Hardness_ev	5.7345
PM7_Global_Softness_ev	0.1743831197140117
PM7_Chemical_Potential_ev	-3.4765
PM7_Electronigativity_ev	3.4765
PM7_Back_Donation_Energy_ev	-1.433625
PM7_Electrophilicity_ev	1.053801748190775
OPENEYE_Name	3-[bis(3-hydroxypropyl)phosphoryl]propan-1-ol
SMILES	C(CO)CP(=O)(CCCO)CCCO
Canonical_SMILES	OCCCP(=O)(CCCO)CCCO
InChI	1/C9H21O4P/c10-4-1-7-14(13,8-2-5-11)9-3-6-12/h10-12H,1-9H2
InChI_3D	1S/C9H21O4P/c10-4-1-7-14(13,8-2-5-11)9-3-6-12/h10-12H,1-9H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,11,12,13,10,14/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/rA:35nCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s2;s3;;s4;s5;s6;s7s8s9d10;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s12;s13;/rC:;-2,2,0;-2,-2,0;1,0,0;-2,3,0;-2,-3,0;-1,0,0;-2,1,0;-2,-1,0;-3,0,0;2,0,0;-2,4,0;-2,-4,0;-2,0,0;0,-.5,0;0,.5,0;-2.5,2,0;-1.5,2,0;-1.5,-2,0;-2.5,-2,0;1,.5,0;1,-.5,0;-1.5,3,0;-2.5,3,0;-2.5,-3,0;-1.5,-3,0;-1,.5,0;-1,-.5,0;-2.5,1,0;-1.5,1,0;-1.5,-1,0;-2.5,-1,0;2.25,.433,0;-1.567,4.25,0;-2.433,-4.25,0;
Duplicates	CHEMBL5199509
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199509.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199509.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199509.sdf