CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185916_s0 (100500)

Formula C₂₅H₄₉O₁₁P

MW 556.63

InChIKey MTLRNAKDFBBVEQ-OKPOJWAQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 37

Number_Rings 1

Number_Bonds 86

Rotat_Bonds 28

Unbranched_Chain 18

Chiral_Centers 5

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 2.38

logP 2.2891

PSA 196.18

MR 139.752

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -599.21313

PM7_Total_Energy_ev -7160.08202

PM7_Electronic_Energy_ev -70632.69458

PM7_Dipole_Debye 5.81392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -0.504

PM7_COSMO_Area_square_ang 551.48

PM7_COSMO_Volue_cubic_ang 718.65

PM7_Electron_Affinity_ev 0.504

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.66

PM7_Global_Hardness_ev 4.33

PM7_Global_Softness_ev 0.23094688221709006

PM7_Chemical_Potential_ev -4.834

PM7_Electronigativity_ev 4.834

PM7_Back_Donation_Energy_ev -1.0825

PM7_Electrophilicity_ev 2.698332101616628

OPENEYE_Name [(2~{R})-3-[(~{Z})-hexadec-1-enoxy]-2-hydroxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate

SMILES C(=COCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC/C=COC[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/C25H49O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-34-17-19(26)18-35-37(32,33)36-25-23(30)21(28)20(27)22(29)24(25)31/h15-16,19-31H,2-14,17-18H2,1H3,(H,32,33)/f/h32H

InChI_3D 1S/C25H49O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-34-17-19(26)18-35-37(32,33)36-25-23(30)21(28)20(27)22(29)24(25)31/h15-16,19-31H,2-14,17-18H2,1H3,(H,32,33)/b16-15-/t19-,20-,21-,22+,23+,24-,25-/m1/s1

AuxInfo 1/1/N:9,11,13,15,17,19,21,22,20,18,16,14,12,10,1,2,23,24,25,3,4,5,6,7,8,32,27,28,29,30,31,26,33,34,36,35,37/E:(21,22)(23,24)(28,29)(30,31)(32,33)/F:9,11,13,15,17,19,21,22,20,18,16,14,12,10,1,2,23,24,25,3,4,5,6,7,8,32,27,28,29,30,31,33,26,34,36,35,37/E:(21,22)(23,24)(28,29)(30,31)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s3;s4;s5;s6s7;;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;s23s24;;s3;s4;s5;s6;s7;s25;;s2s23;s8;s24;d26s33s35s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;s22;s23;s23;s24;s24;s25;s27;s28;s29;s30;s31;s32;s33;/rC:2.6413,8.9638,0;1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;15.8064,4.2014,0;3.5816,8.6236,0;14.866,4.5415,0;4.522,8.2834,0;13.9256,4.8817,0;5.4624,7.9433,0;12.9853,5.2219,0;6.4027,7.6031,0;12.0449,5.5621,0;7.3431,7.2629,0;11.1046,5.9022,0;8.2835,6.9227,0;10.1642,6.2424,0;9.2238,6.5826,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;1.1668,5.2816,0;-2.4161,4.8783,0;2.0521,7.335,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;2.5535,9.456,0;1.4063,8.4896,0;-.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;15.6363,3.7312,0;15.9765,4.6716,0;16.2766,4.0313,0;3.4116,8.1534,0;3.7517,9.0938,0;15.0361,5.0117,0;14.6959,4.0714,0;4.3519,7.8132,0;4.6921,8.7536,0;14.0957,5.3519,0;13.7556,4.4115,0;5.2923,7.4731,0;5.6325,8.4134,0;13.1554,5.6921,0;12.8152,4.7517,0;6.2326,7.1329,0;6.5728,8.0733,0;12.215,6.0322,0;11.8748,5.0919,0;7.173,6.7927,0;7.5132,7.7331,0;11.2746,6.3724,0;10.9345,5.432,0;8.1134,6.4526,0;8.4535,7.3929,0;10.3343,6.7126,0;9.9941,5.7722,0;9.0537,6.1124,0;9.3939,7.0528,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;1.6591,5.3694,0;-2.9083,4.7905,0;

Duplicates ChEBI185916_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185916_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185916_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185916_s0.sdf

Formula	C₂₅H₄₉O₁₁P
MW	556.63
InChIKey	MTLRNAKDFBBVEQ-OKPOJWAQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	37
Number_Rings	1
Number_Bonds	86
Rotat_Bonds	28
Unbranched_Chain	18
Chiral_Centers	5
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	2.38
logP	2.2891
PSA	196.18
MR	139.752
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-599.21313
PM7_Total_Energy_ev	-7160.08202
PM7_Electronic_Energy_ev	-70632.69458
PM7_Dipole_Debye	5.81392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-0.504
PM7_COSMO_Area_square_ang	551.48
PM7_COSMO_Volue_cubic_ang	718.65
PM7_Electron_Affinity_ev	0.504
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.66
PM7_Global_Hardness_ev	4.33
PM7_Global_Softness_ev	0.23094688221709006
PM7_Chemical_Potential_ev	-4.834
PM7_Electronigativity_ev	4.834
PM7_Back_Donation_Energy_ev	-1.0825
PM7_Electrophilicity_ev	2.698332101616628
OPENEYE_Name	[(2~{R})-3-[(~{Z})-hexadec-1-enoxy]-2-hydroxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES	C(=COCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[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/C25H49O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-34-17-19(26)18-35-37(32,33)36-25-23(30)21(28)20(27)22(29)24(25)31/h15-16,19-31H,2-14,17-18H2,1H3,(H,32,33)/f/h32H
InChI_3D	1S/C25H49O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-34-17-19(26)18-35-37(32,33)36-25-23(30)21(28)20(27)22(29)24(25)31/h15-16,19-31H,2-14,17-18H2,1H3,(H,32,33)/b16-15-/t19-,20-,21-,22+,23+,24-,25-/m1/s1
AuxInfo	1/1/N:9,11,13,15,17,19,21,22,20,18,16,14,12,10,1,2,23,24,25,3,4,5,6,7,8,32,27,28,29,30,31,26,33,34,36,35,37/E:(21,22)(23,24)(28,29)(30,31)(32,33)/F:9,11,13,15,17,19,21,22,20,18,16,14,12,10,1,2,23,24,25,3,4,5,6,7,8,32,27,28,29,30,31,33,26,34,36,35,37/E:(21,22)(23,24)(28,29)(30,31)/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s3;s3;s4;s5;s6s7;;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20s21;;;s23s24;;s3;s4;s5;s6;s7;s25;;s2s23;s8;s24;d26s33s35s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;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;s22;s23;s23;s24;s24;s25;s27;s28;s29;s30;s31;s32;s33;/rC:2.6413,8.9638,0;1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;15.8064,4.2014,0;3.5816,8.6236,0;14.866,4.5415,0;4.522,8.2834,0;13.9256,4.8817,0;5.4624,7.9433,0;12.9853,5.2219,0;6.4027,7.6031,0;12.0449,5.5621,0;7.3431,7.2629,0;11.1046,5.9022,0;8.2835,6.9227,0;10.1642,6.2424,0;9.2238,6.5826,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;1.1668,5.2816,0;-2.4161,4.8783,0;2.0521,7.335,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;2.5535,9.456,0;1.4063,8.4896,0;-.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;15.6363,3.7312,0;15.9765,4.6716,0;16.2766,4.0313,0;3.4116,8.1534,0;3.7517,9.0938,0;15.0361,5.0117,0;14.6959,4.0714,0;4.3519,7.8132,0;4.6921,8.7536,0;14.0957,5.3519,0;13.7556,4.4115,0;5.2923,7.4731,0;5.6325,8.4134,0;13.1554,5.6921,0;12.8152,4.7517,0;6.2326,7.1329,0;6.5728,8.0733,0;12.215,6.0322,0;11.8748,5.0919,0;7.173,6.7927,0;7.5132,7.7331,0;11.2746,6.3724,0;10.9345,5.432,0;8.1134,6.4526,0;8.4535,7.3929,0;10.3343,6.7126,0;9.9941,5.7722,0;9.0537,6.1124,0;9.3939,7.0528,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;1.6591,5.3694,0;-2.9083,4.7905,0;
Duplicates	ChEBI185916_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185916_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185916_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185916_s0.sdf