CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103375_s0 (3481)

Formula C₁₁H₁₅O₃P

MW 226.21

InChIKey NULHWQZPYWXJLF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.2155

PSA 53.18

MR 61.1165

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.28741

PM7_Total_Energy_ev -2615.75119

PM7_Electronic_Energy_ev -15020.87491

PM7_Dipole_Debye 3.04713

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.227

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 257.77

PM7_COSMO_Volue_cubic_ang 275.93

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 9.227

PM7_Energy_Gap_ev 8.685

PM7_Global_Hardness_ev 4.3425

PM7_Global_Softness_ev 0.23028209556706966

PM7_Chemical_Potential_ev -4.8845

PM7_Electronigativity_ev 4.8845

PM7_Back_Donation_Energy_ev -1.085625

PM7_Electrophilicity_ev 2.7470742947610822

OPENEYE_Name 3-[ethoxy(phenyl)phosphoryl]propanal

SMILES c1ccc(cc1)P(=O)(CCC=O)OCC

Canonical_SMILES O=CCC[P@@](=O)(c1ccccc1)OCC

InChI 1/C11H15O3P/c1-2-14-15(13,10-6-9-12)11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3

InChI_3D 1S/C11H15O3P/c1-2-14-15(13,10-6-9-12)11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3/t15-/m0/s1

AuxInfo 1/0/N:8,10,1,2,3,9,4,5,7,11,6,12,13,14,15/E:(4,5)(7,8)/rA:30cCCCCCCCCCCCOOOPHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9;d7;;s10;s6s11d13s14;s1;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;3,3.0104,0;0,5.0104,0;2,3.0104,0;0,4.0104,0;.866,6.5104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,6.2604,0;3,3.5104,0;3,2.5104,0;3.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;2,2.5104,0;2,3.5104,0;.5,4.0104,0;-.5,4.0104,0;

Duplicates CHEMBL103375_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103375_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103375_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103375_s0.sdf

Formula	C₁₁H₁₅O₃P
MW	226.21
InChIKey	NULHWQZPYWXJLF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.2155
PSA	53.18
MR	61.1165
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.28741
PM7_Total_Energy_ev	-2615.75119
PM7_Electronic_Energy_ev	-15020.87491
PM7_Dipole_Debye	3.04713
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.227
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	257.77
PM7_COSMO_Volue_cubic_ang	275.93
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	9.227
PM7_Energy_Gap_ev	8.685
PM7_Global_Hardness_ev	4.3425
PM7_Global_Softness_ev	0.23028209556706966
PM7_Chemical_Potential_ev	-4.8845
PM7_Electronigativity_ev	4.8845
PM7_Back_Donation_Energy_ev	-1.085625
PM7_Electrophilicity_ev	2.7470742947610822
OPENEYE_Name	3-[ethoxy(phenyl)phosphoryl]propanal
SMILES	c1ccc(cc1)P(=O)(CCC=O)OCC
Canonical_SMILES	O=CCC[P@@](=O)(c1ccccc1)OCC
InChI	1/C11H15O3P/c1-2-14-15(13,10-6-9-12)11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3
InChI_3D	1S/C11H15O3P/c1-2-14-15(13,10-6-9-12)11-7-4-3-5-8-11/h3-5,7-9H,2,6,10H2,1H3/t15-/m0/s1
AuxInfo	1/0/N:8,10,1,2,3,9,4,5,7,11,6,12,13,14,15/E:(4,5)(7,8)/rA:30cCCCCCCCCCCCOOOPHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s8;s9;d7;;s10;s6s11d13s14;s1;s2;s3;s4;s5;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,6.0104,0;3,3.0104,0;0,5.0104,0;2,3.0104,0;0,4.0104,0;.866,6.5104,0;-1,3.0104,0;1,3.0104,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,6.2604,0;3,3.5104,0;3,2.5104,0;3.5,3.0104,0;.5,5.0104,0;-.5,5.0104,0;2,2.5104,0;2,3.5104,0;.5,4.0104,0;-.5,4.0104,0;
Duplicates	CHEMBL103375_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103375_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103375_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103250-0000103499/CHEMBL103375_s0.sdf