CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188812 (103096)

Formula C₅₀H₅₇O₄P

MW 752.97

InChIKey AGQAQYPGJDBIQR-HMRFDABBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 55

Number_Rings 7

Number_Bonds 118

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 15.04

logP 15.606

PSA 65.57

MR 236.323

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.929

PM7_Total_Energy_ev -8271.90765

PM7_Electronic_Energy_ev -112708.19896

PM7_Dipole_Debye 1.20377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.218

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 703.09

PM7_COSMO_Volue_cubic_ang 971.68

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 8.218

PM7_Energy_Gap_ev 7.185

PM7_Global_Hardness_ev 3.5925

PM7_Global_Softness_ev 0.2783576896311761

PM7_Chemical_Potential_ev -4.6255

PM7_Electronigativity_ev 4.6255

PM7_Back_Donation_Energy_ev -0.898125

PM7_Electrophilicity_ev 2.977766214335421

OPENEYE_Name 13-hydroxy-10,16-bis(2,4,6-triisopropylphenyl)-12,14-dioxa-13$l^{5}-phosphapentacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{18,23}]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

SMILES c1ccc2c(c1)cc(c3c2-c4c5ccccc5cc(c4OP(=O)(O3)O)c6c(cc(cc6C(C)C)C(C)C)C(C)C)c7c(cc(cc7C(C)C)C(C)C)C(C)C

Canonical_SMILES CC(c1cc(cc(c1c1cc2ccccc2c2c1OP(=O)(O)Oc1c2c2ccccc2cc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C

InChI 1/C50H57O4P/c1-27(2)35-23-39(29(5)6)45(40(24-35)30(7)8)43-21-33-17-13-15-19-37(33)47-48-38-20-16-14-18-34(38)22-44(50(48)54-55(51,52)53-49(43)47)46-41(31(9)10)25-36(28(3)4)26-42(46)32(11)12/h13-32H,1-12H3,(H,51,52)/f/h51H

InChI_3D 1S/C50H57O4P/c1-27(2)35-23-39(29(5)6)45(40(24-35)30(7)8)43-21-33-17-13-15-19-37(33)47-48-38-20-16-14-18-34(38)22-44(50(48)54-55(51,52)53-49(43)47)46-41(31(9)10)25-36(28(3)4)26-42(46)32(11)12/h13-32H,1-12H3,(H,51,52)

AuxInfo 1/1/N:33,34,35,36,37,38,39,40,41,42,43,44,1,2,3,4,5,6,7,8,9,10,11,12,13,14,45,46,47,48,49,50,15,16,25,26,17,18,27,28,29,30,19,20,23,24,21,22,31,32,51,54,52,53,55/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28)(29,30,31,32)(33,34)(35,36)(37,38)(39,40,41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/F:33,34,35,36,37,38,39,40,41,42,43,44,1,2,3,4,5,6,7,8,9,10,11,12,13,14,45,46,47,48,49,50,15,16,25,26,17,18,27,28,29,30,19,20,23,24,21,22,31,32,54,51,52,53,55/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28)(29,30,31,32)(33,34)(35,36)(37,38)(39,40,41,42)(43,44)(45,46)(47,48)(49,50)(53,54)/rA:112nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;;;;;d5s9;d6s10;d7s15;d8s16;d9;d10;s17;s18s21;s19;s20;d11s12;d13s14;s11d23;d12s23;s13d24;d14s24;s19d21;s20d22;;;;;;;;;;;;;s25s33s34;s26s35s36;s27s37s38;s28s39s40;s29s41s42;s30s43s44;;s31;s32;;d51s52s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s46;s47;s48;s49;s50;s54;/rC:5.8497,2.363,0;6.3348,5.518,0;5.8527,3.363,0;6.0372,4.5633,0;4.9822,1.8656,0;5.6568,6.253,0;4.9881,3.8656,0;5.0616,4.3436,0;3.2502,1.8707,0;4.0032,6.7684,0;;-.8675,1.5027,0;.183,8.3465,0;1.455,9.5266,0;4.1177,2.3681,0;4.6812,6.0334,0;4.1206,3.3681,0;4.3836,5.0787,0;2.3856,2.3732,0;3.0276,6.5488,0;3.2561,3.8707,0;3.408,4.8591,0;.8675,1.5027,0;1.8411,7.8351,0;-.8675,.4975,0;.475,9.303,0;.8675,.4975,0;0,2.0104,0;.8611,7.6115,0;2.143,8.7939,0;2.3886,3.3732,0;2.73,5.5941,0;-2.2341,.8615,0;-1.2315,-.8691,0;-1.4492,9.9028,0;.0149,11.2653,0;1.2315,-.8691,0;2.5981,-.505,0;-1,3.0104,0;1,3.0104,0;1.5201,6.3602,0;-.3902,6.9525,0;3.6266,10.1582,0;4.8241,9.4058,0;-1.7328,-.0038,0;-.7172,10.5841,0;1.7328,-.0038,0;0,3.0104,0;.5649,6.6563,0;3.8491,9.1833,0;.2993,4.2003,0;1.4588,3.7413,0;1.7326,5.5223,0;.4888,5.4328,0;1.1668,4.6977,0;6.282,2.1117,0;6.8226,5.6278,0;6.2864,3.6117,0;6.3762,4.1958,0;4.9807,1.3656,0;5.8055,6.7304,0;4.9896,4.3656,0;4.9128,3.8663,0;3.2487,1.3707,0;4.152,7.2458,0;0,-.5,0;-1.3012,1.7514,0;-.3044,8.2353,0;1.601,10.0049,0;-1.8014,1.1122,0;-2.4847,1.2942,0;-2.6667,.6109,0;-1.6642,-1.1197,0;-.7989,-.6184,0;-.9809,-1.3017,0;-1.1086,9.5368,0;-1.7898,10.2689,0;-1.8153,9.5622,0;.3555,10.8993,0;.3809,11.6059,0;-.3257,11.6313,0;.7989,-.6184,0;1.6642,-1.1197,0;.9809,-1.3017,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;1.6682,6.8378,0;1.372,5.8826,0;1.9977,6.2121,0;-.5383,6.4749,0;-.2421,7.43,0;-.8678,7.1005,0;4.1141,10.2695,0;3.1391,10.047,0;3.5154,10.6457,0;4.9353,8.9183,0;4.7128,9.8933,0;5.3115,9.5171,0;-2.1654,-.2544,0;-1.0578,10.9501,0;1.9834,.4289,0;0,3.5104,0;.4169,6.1788,0;3.9604,8.6958,0;.001,5.323,0;

Duplicates ChEBI188812

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188812.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188812.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188812.sdf

Formula	C₅₀H₅₇O₄P
MW	752.97
InChIKey	AGQAQYPGJDBIQR-HMRFDABBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	55
Number_Rings	7
Number_Bonds	118
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	15.04
logP	15.606
PSA	65.57
MR	236.323
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.929
PM7_Total_Energy_ev	-8271.90765
PM7_Electronic_Energy_ev	-112708.19896
PM7_Dipole_Debye	1.20377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.218
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	703.09
PM7_COSMO_Volue_cubic_ang	971.68
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	8.218
PM7_Energy_Gap_ev	7.185
PM7_Global_Hardness_ev	3.5925
PM7_Global_Softness_ev	0.2783576896311761
PM7_Chemical_Potential_ev	-4.6255
PM7_Electronigativity_ev	4.6255
PM7_Back_Donation_Energy_ev	-0.898125
PM7_Electrophilicity_ev	2.977766214335421
OPENEYE_Name	13-hydroxy-10,16-bis(2,4,6-triisopropylphenyl)-12,14-dioxa-13$l^{5}-phosphapentacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{18,23}]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
SMILES	c1ccc2c(c1)cc(c3c2-c4c5ccccc5cc(c4OP(=O)(O3)O)c6c(cc(cc6C(C)C)C(C)C)C(C)C)c7c(cc(cc7C(C)C)C(C)C)C(C)C
Canonical_SMILES	CC(c1cc(cc(c1c1cc2ccccc2c2c1OP(=O)(O)Oc1c2c2ccccc2cc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C
InChI	1/C50H57O4P/c1-27(2)35-23-39(29(5)6)45(40(24-35)30(7)8)43-21-33-17-13-15-19-37(33)47-48-38-20-16-14-18-34(38)22-44(50(48)54-55(51,52)53-49(43)47)46-41(31(9)10)25-36(28(3)4)26-42(46)32(11)12/h13-32H,1-12H3,(H,51,52)/f/h51H
InChI_3D	1S/C50H57O4P/c1-27(2)35-23-39(29(5)6)45(40(24-35)30(7)8)43-21-33-17-13-15-19-37(33)47-48-38-20-16-14-18-34(38)22-44(50(48)54-55(51,52)53-49(43)47)46-41(31(9)10)25-36(28(3)4)26-42(46)32(11)12/h13-32H,1-12H3,(H,51,52)
AuxInfo	1/1/N:33,34,35,36,37,38,39,40,41,42,43,44,1,2,3,4,5,6,7,8,9,10,11,12,13,14,45,46,47,48,49,50,15,16,25,26,17,18,27,28,29,30,19,20,23,24,21,22,31,32,51,54,52,53,55/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28)(29,30,31,32)(33,34)(35,36)(37,38)(39,40,41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)/F:33,34,35,36,37,38,39,40,41,42,43,44,1,2,3,4,5,6,7,8,9,10,11,12,13,14,45,46,47,48,49,50,15,16,25,26,17,18,27,28,29,30,19,20,23,24,21,22,31,32,54,51,52,53,55/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)(27,28)(29,30,31,32)(33,34)(35,36)(37,38)(39,40,41,42)(43,44)(45,46)(47,48)(49,50)(53,54)/rA:112nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;;;;;;;d5s9;d6s10;d7s15;d8s16;d9;d10;s17;s18s21;s19;s20;d11s12;d13s14;s11d23;d12s23;s13d24;d14s24;s19d21;s20d22;;;;;;;;;;;;;s25s33s34;s26s35s36;s27s37s38;s28s39s40;s29s41s42;s30s43s44;;s31;s32;;d51s52s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s46;s47;s48;s49;s50;s54;/rC:5.8497,2.363,0;6.3348,5.518,0;5.8527,3.363,0;6.0372,4.5633,0;4.9822,1.8656,0;5.6568,6.253,0;4.9881,3.8656,0;5.0616,4.3436,0;3.2502,1.8707,0;4.0032,6.7684,0;;-.8675,1.5027,0;.183,8.3465,0;1.455,9.5266,0;4.1177,2.3681,0;4.6812,6.0334,0;4.1206,3.3681,0;4.3836,5.0787,0;2.3856,2.3732,0;3.0276,6.5488,0;3.2561,3.8707,0;3.408,4.8591,0;.8675,1.5027,0;1.8411,7.8351,0;-.8675,.4975,0;.475,9.303,0;.8675,.4975,0;0,2.0104,0;.8611,7.6115,0;2.143,8.7939,0;2.3886,3.3732,0;2.73,5.5941,0;-2.2341,.8615,0;-1.2315,-.8691,0;-1.4492,9.9028,0;.0149,11.2653,0;1.2315,-.8691,0;2.5981,-.505,0;-1,3.0104,0;1,3.0104,0;1.5201,6.3602,0;-.3902,6.9525,0;3.6266,10.1582,0;4.8241,9.4058,0;-1.7328,-.0038,0;-.7172,10.5841,0;1.7328,-.0038,0;0,3.0104,0;.5649,6.6563,0;3.8491,9.1833,0;.2993,4.2003,0;1.4588,3.7413,0;1.7326,5.5223,0;.4888,5.4328,0;1.1668,4.6977,0;6.282,2.1117,0;6.8226,5.6278,0;6.2864,3.6117,0;6.3762,4.1958,0;4.9807,1.3656,0;5.8055,6.7304,0;4.9896,4.3656,0;4.9128,3.8663,0;3.2487,1.3707,0;4.152,7.2458,0;0,-.5,0;-1.3012,1.7514,0;-.3044,8.2353,0;1.601,10.0049,0;-1.8014,1.1122,0;-2.4847,1.2942,0;-2.6667,.6109,0;-1.6642,-1.1197,0;-.7989,-.6184,0;-.9809,-1.3017,0;-1.1086,9.5368,0;-1.7898,10.2689,0;-1.8153,9.5622,0;.3555,10.8993,0;.3809,11.6059,0;-.3257,11.6313,0;.7989,-.6184,0;1.6642,-1.1197,0;.9809,-1.3017,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1,2.5104,0;1.5,3.0104,0;1.6682,6.8378,0;1.372,5.8826,0;1.9977,6.2121,0;-.5383,6.4749,0;-.2421,7.43,0;-.8678,7.1005,0;4.1141,10.2695,0;3.1391,10.047,0;3.5154,10.6457,0;4.9353,8.9183,0;4.7128,9.8933,0;5.3115,9.5171,0;-2.1654,-.2544,0;-1.0578,10.9501,0;1.9834,.4289,0;0,3.5104,0;.4169,6.1788,0;3.9604,8.6958,0;.001,5.323,0;
Duplicates	ChEBI188812
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188812.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188812.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188812.sdf