CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04466 (4777)

Formula C₂₄H₄₂O₇P₂

MW 504.54

InChIKey YQLJDECYQDRSBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 14

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.47

logP 7.8178

PSA 110.91

MR 137.219

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.81503

PM7_Total_Energy_ev -5936.00402

PM7_Electronic_Energy_ev -58757.63741

PM7_Dipole_Debye 3.26839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.856

PM7_LUMO_Energy_ev -0.699

PM7_COSMO_Area_square_ang 485.33

PM7_COSMO_Volue_cubic_ang 646.46

PM7_Electron_Affinity_ev 0.699

PM7_Ionization_Energy_ev 8.856

PM7_Energy_Gap_ev 8.157

PM7_Global_Hardness_ev 4.0785

PM7_Global_Softness_ev 0.245188181929631

PM7_Chemical_Potential_ev -4.7775

PM7_Electronigativity_ev 4.7775

PM7_Back_Donation_Energy_ev -1.019625

PM7_Electrophilicity_ev 2.7981495954395

OPENEYE_Name 4-[2,2-bis(diethoxyphosphoryl)vinyl]-2,6-di~{tert}-butyl-phenol

SMILES c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)C=C(P(=O)(OCC)OCC)P(=O)(OCC)OCC

Canonical_SMILES CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC

InChI 1/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3

InChI_3D 1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,21,22,1,2,7,3,4,5,8,6,23,24,27,25,26,28,29,30,31,32,33/E:(1,2,3,4)(5,6,7,8,9,10)(11,12,13,14)(15,16)(19,20)(23,24)(26,27)(28,29,30,31)(32,33)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;d7;;;;;;;;;;;s9;s10;s11;s12;s4s13s14s15;s5s16s17s18;;;s6;s19;s20;s21;s22;s8d25s28s29;s8d26s30s31;s1;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1.75,0;-.866,-2.25,0;-3.2321,-4.3481,0;-4.3301,-.25,0;2.134,-3.25,0;-.866,-6.25,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-2.7321,-3.4821,0;-3.4641,-.75,0;1.134,-3.25,0;-.866,-5.25,0;-1.735,2.0001,0;1.735,2.0001,0;-1.2321,-.884,0;-1.866,-3.25,0;0,3.7604,0;-2.2321,-2.616,0;-2.5981,-1.25,0;.134,-3.25,0;-.866,-4.25,0;-1.7321,-1.75,0;-.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;.433,-2,0;-3.6651,-4.0981,0;-2.799,-4.5981,0;-3.4821,-4.7811,0;-4.0801,.183,0;-4.5801,-.683,0;-4.7631,0,0;2.134,-3.75,0;2.134,-2.75,0;2.634,-3.25,0;-1.366,-6.25,0;-.366,-6.25,0;-.866,-6.75,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-2.299,-3.7321,0;-3.1651,-3.2321,0;-3.7141,-1.183,0;-3.2141,-.317,0;1.134,-2.75,0;1.134,-3.75,0;-.366,-5.25,0;-1.366,-5.25,0;-.433,4.0104,0;

Duplicates DB04466

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04466.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04466.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04466.sdf

Formula	C₂₄H₄₂O₇P₂
MW	504.54
InChIKey	YQLJDECYQDRSBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	14
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.47
logP	7.8178
PSA	110.91
MR	137.219
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.81503
PM7_Total_Energy_ev	-5936.00402
PM7_Electronic_Energy_ev	-58757.63741
PM7_Dipole_Debye	3.26839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.856
PM7_LUMO_Energy_ev	-0.699
PM7_COSMO_Area_square_ang	485.33
PM7_COSMO_Volue_cubic_ang	646.46
PM7_Electron_Affinity_ev	0.699
PM7_Ionization_Energy_ev	8.856
PM7_Energy_Gap_ev	8.157
PM7_Global_Hardness_ev	4.0785
PM7_Global_Softness_ev	0.245188181929631
PM7_Chemical_Potential_ev	-4.7775
PM7_Electronigativity_ev	4.7775
PM7_Back_Donation_Energy_ev	-1.019625
PM7_Electrophilicity_ev	2.7981495954395
OPENEYE_Name	4-[2,2-bis(diethoxyphosphoryl)vinyl]-2,6-di~{tert}-butyl-phenol
SMILES	c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)C=C(P(=O)(OCC)OCC)P(=O)(OCC)OCC
Canonical_SMILES	CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC
InChI	1/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3
InChI_3D	1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,21,22,1,2,7,3,4,5,8,6,23,24,27,25,26,28,29,30,31,32,33/E:(1,2,3,4)(5,6,7,8,9,10)(11,12,13,14)(15,16)(19,20)(23,24)(26,27)(28,29,30,31)(32,33)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s3;d7;;;;;;;;;;;s9;s10;s11;s12;s4s13s14s15;s5s16s17s18;;;s6;s19;s20;s21;s22;s8d25s28s29;s8d26s30s31;s1;s2;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s27;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-1.75,0;-.866,-2.25,0;-3.2321,-4.3481,0;-4.3301,-.25,0;2.134,-3.25,0;-.866,-6.25,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-2.7321,-3.4821,0;-3.4641,-.75,0;1.134,-3.25,0;-.866,-5.25,0;-1.735,2.0001,0;1.735,2.0001,0;-1.2321,-.884,0;-1.866,-3.25,0;0,3.7604,0;-2.2321,-2.616,0;-2.5981,-1.25,0;.134,-3.25,0;-.866,-4.25,0;-1.7321,-1.75,0;-.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;.433,-2,0;-3.6651,-4.0981,0;-2.799,-4.5981,0;-3.4821,-4.7811,0;-4.0801,.183,0;-4.5801,-.683,0;-4.7631,0,0;2.134,-3.75,0;2.134,-2.75,0;2.634,-3.25,0;-1.366,-6.25,0;-.366,-6.25,0;-.866,-6.75,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-2.299,-3.7321,0;-3.1651,-3.2321,0;-3.7141,-1.183,0;-3.2141,-.317,0;1.134,-2.75,0;1.134,-3.75,0;-.366,-5.25,0;-1.366,-5.25,0;-.433,4.0104,0;
Duplicates	DB04466
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04466.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04466.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04466.sdf