CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09160_m1 (8786)

Formula C₁₈H₄₀O₄P₂

MW 382.46

InChIKey QCWJONLQSHEGEJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 63

Rotat_Bonds 19

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.83

logP 4.0962

PSA 64.1

MR 108.934

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.69794

PM7_Total_Energy_ev -4281.84743

PM7_Electronic_Energy_ev -33464.65602

PM7_Dipole_Debye 3.12867

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.954

PM7_LUMO_Energy_ev 0.789

PM7_COSMO_Area_square_ang 481.68

PM7_COSMO_Volue_cubic_ang 516.58

PM7_Electron_Affinity_ev -0.789

PM7_Ionization_Energy_ev 8.954

PM7_Energy_Gap_ev 9.743

PM7_Global_Hardness_ev 4.8715

PM7_Global_Softness_ev 0.20527558246946526

PM7_Chemical_Potential_ev -4.0825

PM7_Electronigativity_ev 4.0825

PM7_Back_Donation_Energy_ev -1.217875

PM7_Electrophilicity_ev 1.710644180437237

OPENEYE_Name 2-[bis(2-ethoxyethyl)phosphanyl]ethyl-bis(2-ethoxyethyl)phosphane

SMILES CCOCCP(CCOCC)CCP(CCOCC)CCOCC

Canonical_SMILES CCOCCP(CCOCC)CCP(CCOCC)CCOCC

InChI 1/C18H40O4P2/c1-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4/h5-18H2,1-4H3

InChI_3D 1S/C18H40O4P2/c1-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4/h5-18H2,1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)(23,24)/rA:64nCCCCCCCCCCCCCCCCCCOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;;;s9;s10;s11;s12;;s17;s5s9;s6s10;s7s11;s8s12;s13s14s17;s15s16s18;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-4.3301,7.5,0;2.5981,11.5,0;6.9282,4,0;0,1,0;-3.4641,7,0;2.5981,10.5,0;6.0622,4.5,0;0,3,0;-1.7321,6,0;2.5981,8.5,0;4.3301,5.5,0;0,4,0;-.866,5.5,0;2.5981,7.5,0;3.4641,6,0;.866,5.5,0;1.7321,6,0;0,2,0;-2.5981,6.5,0;2.5981,9.5,0;5.1962,5,0;0,5,0;2.5981,6.5,0;.5,0,0;0,-.5,0;-.5,0,0;-4.0801,7.933,0;-4.5801,7.067,0;-4.7631,7.75,0;2.0981,11.5,0;3.0981,11.5,0;2.5981,12,0;7.1782,4.433,0;6.6782,3.567,0;7.3612,3.75,0;-.5,1,0;.5,1,0;-3.2141,7.433,0;-3.7141,6.567,0;3.0981,10.5,0;2.0981,10.5,0;5.8122,4.067,0;6.3122,4.933,0;.5,3,0;-.5,3,0;-1.9821,5.567,0;-1.4821,6.433,0;2.0981,8.5,0;3.0981,8.5,0;4.5801,5.933,0;4.0801,5.067,0;-.5,4,0;.5,4,0;-.616,5.933,0;-1.116,5.067,0;3.0981,7.5,0;2.0981,7.5,0;3.2141,5.567,0;3.7141,6.433,0;1.116,5.067,0;.616,5.933,0;1.4821,6.433,0;1.9821,5.567,0;

Duplicates DB09160_m1;DB09160_m2;DB11180

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09160_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09160_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09160_m1.sdf

Formula	C₁₈H₄₀O₄P₂
MW	382.46
InChIKey	QCWJONLQSHEGEJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	63
Rotat_Bonds	19
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.83
logP	4.0962
PSA	64.1
MR	108.934
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.69794
PM7_Total_Energy_ev	-4281.84743
PM7_Electronic_Energy_ev	-33464.65602
PM7_Dipole_Debye	3.12867
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.954
PM7_LUMO_Energy_ev	0.789
PM7_COSMO_Area_square_ang	481.68
PM7_COSMO_Volue_cubic_ang	516.58
PM7_Electron_Affinity_ev	-0.789
PM7_Ionization_Energy_ev	8.954
PM7_Energy_Gap_ev	9.743
PM7_Global_Hardness_ev	4.8715
PM7_Global_Softness_ev	0.20527558246946526
PM7_Chemical_Potential_ev	-4.0825
PM7_Electronigativity_ev	4.0825
PM7_Back_Donation_Energy_ev	-1.217875
PM7_Electrophilicity_ev	1.710644180437237
OPENEYE_Name	2-[bis(2-ethoxyethyl)phosphanyl]ethyl-bis(2-ethoxyethyl)phosphane
SMILES	CCOCCP(CCOCC)CCP(CCOCC)CCOCC
Canonical_SMILES	CCOCCP(CCOCC)CCP(CCOCC)CCOCC
InChI	1/C18H40O4P2/c1-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4/h5-18H2,1-4H3
InChI_3D	1S/C18H40O4P2/c1-5-19-9-13-23(14-10-20-6-2)17-18-24(15-11-21-7-3)16-12-22-8-4/h5-18H2,1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20,21,22)(23,24)/rA:64nCCCCCCCCCCCCCCCCCCOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;;;;s9;s10;s11;s12;;s17;s5s9;s6s10;s7s11;s8s12;s13s14s17;s15s16s18;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;-4.3301,7.5,0;2.5981,11.5,0;6.9282,4,0;0,1,0;-3.4641,7,0;2.5981,10.5,0;6.0622,4.5,0;0,3,0;-1.7321,6,0;2.5981,8.5,0;4.3301,5.5,0;0,4,0;-.866,5.5,0;2.5981,7.5,0;3.4641,6,0;.866,5.5,0;1.7321,6,0;0,2,0;-2.5981,6.5,0;2.5981,9.5,0;5.1962,5,0;0,5,0;2.5981,6.5,0;.5,0,0;0,-.5,0;-.5,0,0;-4.0801,7.933,0;-4.5801,7.067,0;-4.7631,7.75,0;2.0981,11.5,0;3.0981,11.5,0;2.5981,12,0;7.1782,4.433,0;6.6782,3.567,0;7.3612,3.75,0;-.5,1,0;.5,1,0;-3.2141,7.433,0;-3.7141,6.567,0;3.0981,10.5,0;2.0981,10.5,0;5.8122,4.067,0;6.3122,4.933,0;.5,3,0;-.5,3,0;-1.9821,5.567,0;-1.4821,6.433,0;2.0981,8.5,0;3.0981,8.5,0;4.5801,5.933,0;4.0801,5.067,0;-.5,4,0;.5,4,0;-.616,5.933,0;-1.116,5.067,0;3.0981,7.5,0;2.0981,7.5,0;3.2141,5.567,0;3.7141,6.433,0;1.116,5.067,0;.616,5.933,0;1.4821,6.433,0;1.9821,5.567,0;
Duplicates	DB09160_m1;DB09160_m2;DB11180
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09160_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09160_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09160_m1.sdf