CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12276 (10030)

Formula C₂₈H₅₂O₇P₂

MW 562.66

InChIKey YLJOVCWVJCDPLN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 89

Rotat_Bonds 15

Unbranched_Chain 1

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 8.94

logP 8.942

PSA 110.91

MR 156.129

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -449.10989

PM7_Total_Energy_ev -6564.53237

PM7_Electronic_Energy_ev -72393.2411

PM7_Dipole_Debye 3.26427

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.675

PM7_LUMO_Energy_ev 0.197

PM7_COSMO_Area_square_ang 545.65

PM7_COSMO_Volue_cubic_ang 745.48

PM7_Electron_Affinity_ev -0.197

PM7_Ionization_Energy_ev 8.675

PM7_Energy_Gap_ev 8.872

PM7_Global_Hardness_ev 4.436

PM7_Global_Softness_ev 0.2254283137962128

PM7_Chemical_Potential_ev -4.239

PM7_Electronigativity_ev 4.239

PM7_Back_Donation_Energy_ev -1.109

PM7_Electrophilicity_ev 2.0253743237150585

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

SMILES c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C

Canonical_SMILES CC(OP(=O)(C(P(=O)(OC(C)C)OC(C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OC(C)C)C

InChI 1/C28H52O7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)17-22-15-23(27(9,10)11)26(29)24(16-22)28(12,13)14/h15-16,18-21,25,29H,17H2,1-14H3

InChI_3D 1S/C28H52O7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)17-22-15-23(27(9,10)11)26(29)24(16-22)28(12,13)14/h15-16,18-21,25,29H,17H2,1-14H3

AuxInfo 1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,1,2,21,22,23,24,25,3,4,5,26,6,27,28,31,29,30,32,33,34,35,36,37/E:(1,2,3,4,5,6,7,8)(9,10,11,12,13,14)(15,16)(18,19,20,21)(23,24)(27,28)(30,31)(32,33,34,35)(36,37)/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;;;;;;;;;;;s3;s7s8;s9s10;s11s12;s13s14;s21;s4s15s16s17;s5s18s19s20;;;s6;s22;s23;s24;s25;s26d29s32s33;s26d30s34s35;s1;s2;s7;s7;s7;s8;s8;s8;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;s19;s20;s20;s20;s21;s21;s22;s23;s24;s25;s26;s31;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4,-2,0;3,-1,0;1,-5,0;2,-4,0;0,-6,0;-1,-5,0;-3,-3,0;-2,-2,0;-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;0,-1,0;3,-2,0;1,-4,0;0,-5,0;-2,-3,0;0,-2,0;-1.735,2.0001,0;1.735,2.0001,0;1,-1,0;1,-3,0;0,3.7604,0;2,-2,0;1,-3,0;0,-4,0;-1,-3,0;1,-2,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;4,-1.5,0;4,-2.5,0;4.5,-2,0;2.5,-1,0;3.5,-1,0;3,-.5,0;.5,-5,0;1.5,-5,0;1,-5.5,0;2,-4.5,0;2,-3.5,0;2.5,-4,0;-.5,-6,0;.5,-6,0;0,-6.5,0;-1,-4.5,0;-1,-5.5,0;-1.5,-5,0;-3,-3.5,0;-3,-2.5,0;-3.5,-3,0;-2.5,-2,0;-1.5,-2,0;-2,-1.5,0;-.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;.5,-1,0;-.5,-1,0;3,-2.5,0;.5,-4,0;.5,-5,0;-2,-3.5,0;-.5,-2,0;-.433,4.0104,0;

Duplicates DB12276

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12276.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12276.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12276.sdf

Formula	C₂₈H₅₂O₇P₂
MW	562.66
InChIKey	YLJOVCWVJCDPLN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	89
Rotat_Bonds	15
Unbranched_Chain	1
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	8.94
logP	8.942
PSA	110.91
MR	156.129
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-449.10989
PM7_Total_Energy_ev	-6564.53237
PM7_Electronic_Energy_ev	-72393.2411
PM7_Dipole_Debye	3.26427
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.675
PM7_LUMO_Energy_ev	0.197
PM7_COSMO_Area_square_ang	545.65
PM7_COSMO_Volue_cubic_ang	745.48
PM7_Electron_Affinity_ev	-0.197
PM7_Ionization_Energy_ev	8.675
PM7_Energy_Gap_ev	8.872
PM7_Global_Hardness_ev	4.436
PM7_Global_Softness_ev	0.2254283137962128
PM7_Chemical_Potential_ev	-4.239
PM7_Electronigativity_ev	4.239
PM7_Back_Donation_Energy_ev	-1.109
PM7_Electrophilicity_ev	2.0253743237150585
OPENEYE_Name	4-[2,2-bis(diisopropoxyphosphoryl)ethyl]-2,6-di~{tert}-butyl-phenol
SMILES	c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)CC(P(=O)(OC(C)C)OC(C)C)P(=O)(OC(C)C)OC(C)C
Canonical_SMILES	CC(OP(=O)(C(P(=O)(OC(C)C)OC(C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)OC(C)C)C
InChI	1/C28H52O7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)17-22-15-23(27(9,10)11)26(29)24(16-22)28(12,13)14/h15-16,18-21,25,29H,17H2,1-14H3
InChI_3D	1S/C28H52O7P2/c1-18(2)32-36(30,33-19(3)4)25(37(31,34-20(5)6)35-21(7)8)17-22-15-23(27(9,10)11)26(29)24(16-22)28(12,13)14/h15-16,18-21,25,29H,17H2,1-14H3
AuxInfo	1/0/N:7,8,9,10,11,12,13,14,15,16,17,18,19,20,1,2,21,22,23,24,25,3,4,5,26,6,27,28,31,29,30,32,33,34,35,36,37/E:(1,2,3,4,5,6,7,8)(9,10,11,12,13,14)(15,16)(18,19,20,21)(23,24)(27,28)(30,31)(32,33,34,35)(36,37)/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;;;;;;;;;;;s3;s7s8;s9s10;s11s12;s13s14;s21;s4s15s16s17;s5s18s19s20;;;s6;s22;s23;s24;s25;s26d29s32s33;s26d30s34s35;s1;s2;s7;s7;s7;s8;s8;s8;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;s19;s20;s20;s20;s21;s21;s22;s23;s24;s25;s26;s31;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4,-2,0;3,-1,0;1,-5,0;2,-4,0;0,-6,0;-1,-5,0;-3,-3,0;-2,-2,0;-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;0,-1,0;3,-2,0;1,-4,0;0,-5,0;-2,-3,0;0,-2,0;-1.735,2.0001,0;1.735,2.0001,0;1,-1,0;1,-3,0;0,3.7604,0;2,-2,0;1,-3,0;0,-4,0;-1,-3,0;1,-2,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;4,-1.5,0;4,-2.5,0;4.5,-2,0;2.5,-1,0;3.5,-1,0;3,-.5,0;.5,-5,0;1.5,-5,0;1,-5.5,0;2,-4.5,0;2,-3.5,0;2.5,-4,0;-.5,-6,0;.5,-6,0;0,-6.5,0;-1,-4.5,0;-1,-5.5,0;-1.5,-5,0;-3,-3.5,0;-3,-2.5,0;-3.5,-3,0;-2.5,-2,0;-1.5,-2,0;-2,-1.5,0;-.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;.5,-1,0;-.5,-1,0;3,-2.5,0;.5,-4,0;.5,-5,0;-2,-3.5,0;-.5,-2,0;-.433,4.0104,0;
Duplicates	DB12276
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12276.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12276.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012250-0000012499/DB12276.sdf