CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193837 (2536390)

Formula C₁₃H₂₅O₃P

MW 260.31

InChIKey RNXRKONDANQYCR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.66

logP 4.5079

PSA 45.34

MR 71.2105

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.10721

PM7_Total_Energy_ev -2998.80167

PM7_Electronic_Energy_ev -20594.05689

PM7_Dipole_Debye 3.28152

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.244

PM7_LUMO_Energy_ev -0.25

PM7_COSMO_Area_square_ang 295.36

PM7_COSMO_Volue_cubic_ang 329.3

PM7_Electron_Affinity_ev 0.25

PM7_Ionization_Energy_ev 9.244

PM7_Energy_Gap_ev 8.994

PM7_Global_Hardness_ev 4.497

PM7_Global_Softness_ev 0.22237046920169

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -1.12425

PM7_Electrophilicity_ev 2.505449077162553

OPENEYE_Name [cyclohexoxy(methyl)phosphoryl]oxycyclohexane

SMILES C1CCC(CC1)OP(=O)(C)OC2CCCCC2

Canonical_SMILES CP(=O)(OC1CCCCC1)OC1CCCCC1

InChI 1/C13H25O3P/c1-17(14,15-12-8-4-2-5-9-12)16-13-10-6-3-7-11-13/h12-13H,2-11H2,1H3

InChI_3D 1S/C13H25O3P/c1-17(14,15-12-8-4-2-5-9-12)16-13-10-6-3-7-11-13/h12-13H,2-11H2,1H3

AuxInfo 1/0/N:13,1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)/rA:42nCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;;;s11;s12;s13d14s15s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;/rC:;-5.4021,1.7682,0;-.8675,.4975,0;.8675,.4975,0;-4.9046,2.6357,0;-4.9046,.9007,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8994,2.6357,0;-3.8994,.9007,0;0,2.0104,0;-3.3917,1.7682,0;-.5238,4.1843,0;-1.9329,4.3047,0;-.6443,2.7752,0;-2.0534,2.8957,0;-1.2886,3.54,0;.321,-.3833,0;-.321,-.3833,0;-5.7855,1.4471,0;-5.7855,2.0892,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-5.3748,2.8058,0;-4.8183,3.1281,0;-4.8183,.4082,0;-5.3748,.7306,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.9872,3.1279,0;-3.4303,2.8085,0;-3.4303,.7278,0;-3.9872,.4084,0;.3221,2.3928,0;-3.0093,1.446,0;-.2017,3.8019,0;-.846,4.5666,0;-.1414,4.5064,0;

Duplicates CHEMBL5193837

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193837.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193837.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193837.sdf

Formula	C₁₃H₂₅O₃P
MW	260.31
InChIKey	RNXRKONDANQYCR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.66
logP	4.5079
PSA	45.34
MR	71.2105
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.10721
PM7_Total_Energy_ev	-2998.80167
PM7_Electronic_Energy_ev	-20594.05689
PM7_Dipole_Debye	3.28152
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.244
PM7_LUMO_Energy_ev	-0.25
PM7_COSMO_Area_square_ang	295.36
PM7_COSMO_Volue_cubic_ang	329.3
PM7_Electron_Affinity_ev	0.25
PM7_Ionization_Energy_ev	9.244
PM7_Energy_Gap_ev	8.994
PM7_Global_Hardness_ev	4.497
PM7_Global_Softness_ev	0.22237046920169
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-1.12425
PM7_Electrophilicity_ev	2.505449077162553
OPENEYE_Name	[cyclohexoxy(methyl)phosphoryl]oxycyclohexane
SMILES	C1CCC(CC1)OP(=O)(C)OC2CCCCC2
Canonical_SMILES	CP(=O)(OC1CCCCC1)OC1CCCCC1
InChI	1/C13H25O3P/c1-17(14,15-12-8-4-2-5-9-12)16-13-10-6-3-7-11-13/h12-13H,2-11H2,1H3
InChI_3D	1S/C13H25O3P/c1-17(14,15-12-8-4-2-5-9-12)16-13-10-6-3-7-11-13/h12-13H,2-11H2,1H3
AuxInfo	1/0/N:13,1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(15,16)/rA:42nCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s3;s4;s5;s6;s7s8;s9s10;;;s11;s12;s13d14s15s16;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;/rC:;-5.4021,1.7682,0;-.8675,.4975,0;.8675,.4975,0;-4.9046,2.6357,0;-4.9046,.9007,0;-.8675,1.5027,0;.8675,1.5027,0;-3.8994,2.6357,0;-3.8994,.9007,0;0,2.0104,0;-3.3917,1.7682,0;-.5238,4.1843,0;-1.9329,4.3047,0;-.6443,2.7752,0;-2.0534,2.8957,0;-1.2886,3.54,0;.321,-.3833,0;-.321,-.3833,0;-5.7855,1.4471,0;-5.7855,2.0892,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-5.3748,2.8058,0;-4.8183,3.1281,0;-4.8183,.4082,0;-5.3748,.7306,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-3.9872,3.1279,0;-3.4303,2.8085,0;-3.4303,.7278,0;-3.9872,.4084,0;.3221,2.3928,0;-3.0093,1.446,0;-.2017,3.8019,0;-.846,4.5666,0;-.1414,4.5064,0;
Duplicates	CHEMBL5193837
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193837.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193837.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193837.sdf