CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184793_s0 (99487)

Formula C₂₂H₄₃O₁₂P

MW 530.55

InChIKey QGSQXOJTKFYHRK-SREBMQDQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 78

Rotat_Bonds 26

Unbranched_Chain 12

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.9

logP 0.5218

PSA 213.25

MR 126.005

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -647.93528

PM7_Total_Energy_ev -7006.39768

PM7_Electronic_Energy_ev -68506.82005

PM7_Dipole_Debye 5.1089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.803

PM7_LUMO_Energy_ev -0.897

PM7_COSMO_Area_square_ang 480.81

PM7_COSMO_Volue_cubic_ang 653.1

PM7_Electron_Affinity_ev 0.897

PM7_Ionization_Energy_ev 9.803

PM7_Energy_Gap_ev 8.906

PM7_Global_Hardness_ev 4.453

PM7_Global_Softness_ev 0.22456770716370986

PM7_Chemical_Potential_ev -5.35

PM7_Electronigativity_ev 5.35

PM7_Back_Donation_Energy_ev -1.11325

PM7_Electrophilicity_ev 3.213844599146643

OPENEYE_Name [(2~{R})-2-hydroxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] tridecanoate

SMILES C(=O)(CCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)O

InChI 1/C22H43O12P/c1-2-3-4-5-6-7-8-9-10-11-12-16(24)32-13-15(23)14-33-35(30,31)34-22-20(28)18(26)17(25)19(27)21(22)29/h15,17-23,25-29H,2-14H2,1H3,(H,30,31)/f/h30H

InChI_3D 1S/C22H43O12P/c1-2-3-4-5-6-7-8-9-10-11-12-16(24)32-13-15(23)14-33-35(30,31)34-22-20(28)18(26)17(25)19(27)21(22)29/h15,17-23,25-29H,2-14H2,1H3,(H,30,31)/t15-,17-,18-,19+,20+,21-,22-/m1/s1

AuxInfo 1/1/N:8,10,12,14,16,18,19,17,15,13,11,9,20,21,22,1,2,3,4,5,6,7,30,23,25,26,27,28,29,24,31,32,34,33,35/E:(18,19)(20,21)(26,27)(28,29)(30,31)/F:8,10,12,14,16,18,19,17,15,13,11,9,20,21,22,1,2,3,4,5,6,7,30,23,25,26,27,28,29,31,24,32,34,33,35/E:(18,19)(20,21)(26,27)(28,29)/rA:78cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;;s20s21;d1;;s2;s3;s4;s5;s6;s22;;s1s20;s7;s21;d24s31s33s34;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;s28;s29;s30;s31;/rC:2.3597,7.7459,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;11.5371,15.4774,0;3.1245,8.3902,0;10.7723,14.8331,0;3.8893,9.0345,0;10.0075,14.1888,0;4.6541,9.6788,0;9.2427,13.5445,0;5.4188,10.3231,0;8.478,12.9002,0;6.1836,10.9674,0;7.7132,12.2559,0;6.9484,11.6116,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;1.65,4.7081,0;-1.9329,4.3047,0;2.5353,6.7614,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;2.8024,8.7726,0;3.4466,8.0078,0;10.4501,15.2155,0;11.0944,14.4507,0;3.5671,9.4169,0;4.2114,8.6521,0;9.6854,14.5712,0;10.3297,13.8064,0;4.3319,10.0612,0;4.9762,9.2964,0;8.9206,13.9269,0;9.5649,13.1621,0;5.0967,10.7055,0;5.741,9.9407,0;8.1558,13.2826,0;8.8001,12.5178,0;5.8615,11.3497,0;6.5058,10.585,0;7.391,12.6383,0;8.0353,11.8736,0;6.6262,11.994,0;7.2705,11.2293,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;2.1423,4.7959,0;-2.4251,4.2169,0;

Duplicates ChEBI184793_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184793_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184793_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184793_s0.sdf

Formula	C₂₂H₄₃O₁₂P
MW	530.55
InChIKey	QGSQXOJTKFYHRK-SREBMQDQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	78
Rotat_Bonds	26
Unbranched_Chain	12
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.9
logP	0.5218
PSA	213.25
MR	126.005
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-647.93528
PM7_Total_Energy_ev	-7006.39768
PM7_Electronic_Energy_ev	-68506.82005
PM7_Dipole_Debye	5.1089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.803
PM7_LUMO_Energy_ev	-0.897
PM7_COSMO_Area_square_ang	480.81
PM7_COSMO_Volue_cubic_ang	653.1
PM7_Electron_Affinity_ev	0.897
PM7_Ionization_Energy_ev	9.803
PM7_Energy_Gap_ev	8.906
PM7_Global_Hardness_ev	4.453
PM7_Global_Softness_ev	0.22456770716370986
PM7_Chemical_Potential_ev	-5.35
PM7_Electronigativity_ev	5.35
PM7_Back_Donation_Energy_ev	-1.11325
PM7_Electrophilicity_ev	3.213844599146643
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] tridecanoate
SMILES	C(=O)(CCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C22H43O12P/c1-2-3-4-5-6-7-8-9-10-11-12-16(24)32-13-15(23)14-33-35(30,31)34-22-20(28)18(26)17(25)19(27)21(22)29/h15,17-23,25-29H,2-14H2,1H3,(H,30,31)/f/h30H
InChI_3D	1S/C22H43O12P/c1-2-3-4-5-6-7-8-9-10-11-12-16(24)32-13-15(23)14-33-35(30,31)34-22-20(28)18(26)17(25)19(27)21(22)29/h15,17-23,25-29H,2-14H2,1H3,(H,30,31)/t15-,17-,18-,19+,20+,21-,22-/m1/s1
AuxInfo	1/1/N:8,10,12,14,16,18,19,17,15,13,11,9,20,21,22,1,2,3,4,5,6,7,30,23,25,26,27,28,29,24,31,32,34,33,35/E:(18,19)(20,21)(26,27)(28,29)(30,31)/F:8,10,12,14,16,18,19,17,15,13,11,9,20,21,22,1,2,3,4,5,6,7,30,23,25,26,27,28,29,31,24,32,34,33,35/E:(18,19)(20,21)(26,27)(28,29)/rA:78cCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;;;s20s21;d1;;s2;s3;s4;s5;s6;s22;;s1s20;s7;s21;d24s31s33s34;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s25;s26;s27;s28;s29;s30;s31;/rC:2.3597,7.7459,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;11.5371,15.4774,0;3.1245,8.3902,0;10.7723,14.8331,0;3.8893,9.0345,0;10.0075,14.1888,0;4.6541,9.6788,0;9.2427,13.5445,0;5.4188,10.3231,0;8.478,12.9002,0;6.1836,10.9674,0;7.7132,12.2559,0;6.9484,11.6116,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;1.65,4.7081,0;-1.9329,4.3047,0;2.5353,6.7614,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;2.8024,8.7726,0;3.4466,8.0078,0;10.4501,15.2155,0;11.0944,14.4507,0;3.5671,9.4169,0;4.2114,8.6521,0;9.6854,14.5712,0;10.3297,13.8064,0;4.3319,10.0612,0;4.9762,9.2964,0;8.9206,13.9269,0;9.5649,13.1621,0;5.0967,10.7055,0;5.741,9.9407,0;8.1558,13.2826,0;8.8001,12.5178,0;5.8615,11.3497,0;6.5058,10.585,0;7.391,12.6383,0;8.0353,11.8736,0;6.6262,11.994,0;7.2705,11.2293,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;2.1423,4.7959,0;-2.4251,4.2169,0;
Duplicates	ChEBI184793_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184793_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184793_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184793_s0.sdf