CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190041_s0 (104137)

Formula C₂₆H₄₁O₉P

MW 528.58

InChIKey BGSGEOPBGIBLBS-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.89

logP 3.4515

PSA 155.72

MR 137.966

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -431.81606

PM7_Total_Energy_ev -6582.51169

PM7_Electronic_Energy_ev -58250.48309

PM7_Dipole_Debye 8.58957

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.517

PM7_LUMO_Energy_ev -1.014

PM7_COSMO_Area_square_ang 548.39

PM7_COSMO_Volue_cubic_ang 643.23

PM7_Electron_Affinity_ev 1.014

PM7_Ionization_Energy_ev 8.517

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev -4.7655

PM7_Electronigativity_ev 4.7655

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 3.0267879848060777

OPENEYE_Name [(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] [(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate

SMILES C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CCOP(=O)(O)OC2C(C(C(C(O2)CO)O)O)O)C)C

Canonical_SMILES OC[C@H]1O[C@H](O[P@](=O)(OC/C=C(/C=C/C=C(/C=C/C2=C(C)CCCC2(C)C)C)C)O)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C26H41O9P/c1-17(11-12-20-19(3)10-7-14-26(20,4)5)8-6-9-18(2)13-15-33-36(31,32)35-25-24(30)23(29)22(28)21(16-27)34-25/h6,8-9,11-13,21-25,27-30H,7,10,14-16H2,1-5H3,(H,31,32)/f/h31H

InChI_3D 1S/C26H41O9P/c1-17(11-12-20-19(3)10-7-14-26(20,4)5)8-6-9-18(2)13-15-33-36(31,32)35-25-24(30)23(29)22(28)21(16-27)34-25/h6,8-9,11-13,21-25,27-30H,7,10,14-16H2,1-5H3,(H,31,32)/b9-6+,12-11+,17-8+,18-13+/t21-,22-,23+,24+,25-/m1/s1

AuxInfo 1/1/N:21,22,20,23,24,5,12,7,6,11,4,3,8,13,25,26,9,10,2,1,17,15,14,16,18,19,32,30,29,31,27,33,35,28,34,36/E:(4,5)(31,32)/F:21,22,20,23,24,5,12,7,6,11,4,3,8,13,25,26,9,10,2,1,17,15,14,16,18,19,32,30,29,31,33,27,35,28,34,36/E:(4,5)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s2;s11;s12;;s14;s14;s15;s16;s1s13;s2;s9;s10;s19;s19;s8;s17;;s17s18;s14;s15;s16;s26;;s18;s25;d27s33s34s35;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s30;s31;s32;s33;/rC:8.402,-1.9106,0;8.5732,-2.8959,0;6.7599,-1.3056,0;5.9914,-1.9454,0;3.9449,-.2685,0;3.7752,.717,0;4.8833,-.6142,0;4.3739,2.3422,0;5.053,-1.5997,0;4.5437,1.3568,0;9.5101,-3.2457,0;10.2836,-2.6037,0;10.1202,-1.612,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;9.1755,-1.2687,0;7.2266,-4.0135,0;4.2845,-2.2395,0;5.4821,1.011,0;8.4117,-.6233,0;10.0527,.2456,0;3.4356,2.688,0;-1.4725,3.1448,0;.6206,3.7251,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.9046,4.3177,0;1.2132,2.441,0;2.4973,3.0337,0;1.5589,3.3794,0;6.6751,-.8129,0;6.0763,-2.4382,0;3.5606,-.5884,0;3.306,.8898,0;5.2675,-.2943,0;4.7582,2.6621,0;9.8911,-3.5695,0;9.2569,-3.6769,0;10.755,-2.4371,0;10.5304,-3.0386,0;10.2087,-1.1199,0;10.6202,-1.6156,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.9073,-3.6288,0;6.8419,-4.3329,0;7.546,-4.3983,0;3.9646,-1.8552,0;4.6044,-2.6237,0;3.9002,-2.5593,0;5.6549,1.4802,0;5.3092,.5419,0;5.9512,.8382,0;8.089,-1.0052,0;8.7344,-.2413,0;8.0298,-.3006,0;9.6201,.4962,0;10.4854,-.005,0;10.3034,.6783,0;3.2628,2.2188,0;3.6085,3.1571,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;1.5848,4.702,0;

Duplicates ChEBI190041_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190041_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190041_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190041_s0.sdf

Formula	C₂₆H₄₁O₉P
MW	528.58
InChIKey	BGSGEOPBGIBLBS-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.89
logP	3.4515
PSA	155.72
MR	137.966
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-431.81606
PM7_Total_Energy_ev	-6582.51169
PM7_Electronic_Energy_ev	-58250.48309
PM7_Dipole_Debye	8.58957
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.517
PM7_LUMO_Energy_ev	-1.014
PM7_COSMO_Area_square_ang	548.39
PM7_COSMO_Volue_cubic_ang	643.23
PM7_Electron_Affinity_ev	1.014
PM7_Ionization_Energy_ev	8.517
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	-4.7655
PM7_Electronigativity_ev	4.7655
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	3.0267879848060777
OPENEYE_Name	[(2~{E},4~{E},6~{E},8~{E})-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] [(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate
SMILES	C1(=C(CCCC1(C)C)C)C=CC(=CC=CC(=CCOP(=O)(O)OC2C(C(C(C(O2)CO)O)O)O)C)C
Canonical_SMILES	OC[C@H]1O[C@H](O[P@](=O)(OC/C=C(/C=C/C=C(/C=C/C2=C(C)CCCC2(C)C)C)C)O)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C26H41O9P/c1-17(11-12-20-19(3)10-7-14-26(20,4)5)8-6-9-18(2)13-15-33-36(31,32)35-25-24(30)23(29)22(28)21(16-27)34-25/h6,8-9,11-13,21-25,27-30H,7,10,14-16H2,1-5H3,(H,31,32)/f/h31H
InChI_3D	1S/C26H41O9P/c1-17(11-12-20-19(3)10-7-14-26(20,4)5)8-6-9-18(2)13-15-33-36(31,32)35-25-24(30)23(29)22(28)21(16-27)34-25/h6,8-9,11-13,21-25,27-30H,7,10,14-16H2,1-5H3,(H,31,32)/b9-6+,12-11+,17-8+,18-13+/t21-,22-,23+,24+,25-/m1/s1
AuxInfo	1/1/N:21,22,20,23,24,5,12,7,6,11,4,3,8,13,25,26,9,10,2,1,17,15,14,16,18,19,32,30,29,31,27,33,35,28,34,36/E:(4,5)(31,32)/F:21,22,20,23,24,5,12,7,6,11,4,3,8,13,25,26,9,10,2,1,17,15,14,16,18,19,32,30,29,31,33,27,35,28,34,36/E:(4,5)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;w3;;w5;s5;;s4w7;s6w8;s2;s11;s12;;s14;s14;s15;s16;s1s13;s2;s9;s10;s19;s19;s8;s17;;s17s18;s14;s15;s16;s26;;s18;s25;d27s33s34s35;s3;s4;s5;s6;s7;s8;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;s30;s31;s32;s33;/rC:8.402,-1.9106,0;8.5732,-2.8959,0;6.7599,-1.3056,0;5.9914,-1.9454,0;3.9449,-.2685,0;3.7752,.717,0;4.8833,-.6142,0;4.3739,2.3422,0;5.053,-1.5997,0;4.5437,1.3568,0;9.5101,-3.2457,0;10.2836,-2.6037,0;10.1202,-1.612,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;9.1755,-1.2687,0;7.2266,-4.0135,0;4.2845,-2.2395,0;5.4821,1.011,0;8.4117,-.6233,0;10.0527,.2456,0;3.4356,2.688,0;-1.4725,3.1448,0;.6206,3.7251,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;1.9046,4.3177,0;1.2132,2.441,0;2.4973,3.0337,0;1.5589,3.3794,0;6.6751,-.8129,0;6.0763,-2.4382,0;3.5606,-.5884,0;3.306,.8898,0;5.2675,-.2943,0;4.7582,2.6621,0;9.8911,-3.5695,0;9.2569,-3.6769,0;10.755,-2.4371,0;10.5304,-3.0386,0;10.2087,-1.1199,0;10.6202,-1.6156,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.9073,-3.6288,0;6.8419,-4.3329,0;7.546,-4.3983,0;3.9646,-1.8552,0;4.6044,-2.6237,0;3.9002,-2.5593,0;5.6549,1.4802,0;5.3092,.5419,0;5.9512,.8382,0;8.089,-1.0052,0;8.7344,-.2413,0;8.0298,-.3006,0;9.6201,.4962,0;10.4854,-.005,0;10.3034,.6783,0;3.2628,2.2188,0;3.6085,3.1571,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;1.5848,4.702,0;
Duplicates	ChEBI190041_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190041_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190041_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190041_s0.sdf