CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186448_s0 (100977)

Formula C₃₁H₅₉O₁₇P

MW 734.77

InChIKey AEVWOKSHDQIAIR-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 108

Number_Heavy_Atoms 49

Number_Rings 2

Number_Bonds 109

Rotat_Bonds 35

Unbranched_Chain 15

Chiral_Centers 12

ONatoms 17

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 13

Lipinski_HB_Donors 10

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 0.98

logP -0.4837

PSA 292.4

MR 172.81

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -880.02921

PM7_Total_Energy_ev -9804.4678

PM7_Electronic_Energy_ev -119070.26883

PM7_Dipole_Debye 9.6058

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.739

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 618.23

PM7_COSMO_Volue_cubic_ang 886.67

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 9.739

PM7_Energy_Gap_ev 9.205

PM7_Global_Hardness_ev 4.6025

PM7_Global_Softness_ev 0.21727322107550245

PM7_Chemical_Potential_ev -5.1365

PM7_Electronigativity_ev 5.1365

PM7_Back_Donation_Energy_ev -1.150625

PM7_Electrophilicity_ev 2.866228381314503

OPENEYE_Name [(2~{R})-2-hydroxy-3-[hydroxy-[(1~{R},2~{S},3~{S},4~{R},5~{S},6~{R})-2,3,4,5-tetrahydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexoxy]phosphoryl]oxy-propyl] hexadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O

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

InChI 1/C31H59O17P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(34)44-17-19(33)18-45-49(42,43)48-30-27(40)25(38)24(37)26(39)29(30)47-31-28(41)23(36)22(35)20(16-32)46-31/h19-20,22-33,35-41H,2-18H2,1H3,(H,42,43)/f/h42H

InChI_3D 1S/C31H59O17P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(34)44-17-19(33)18-45-49(42,43)48-30-27(40)25(38)24(37)26(39)29(30)47-31-28(41)23(36)22(35)20(16-32)46-31/h19-20,22-33,35-41H,2-18H2,1H3,(H,42,43)/t19-,20+,22-,23+,24-,25+,26+,27+,28-,29-,30-,31-/m1/s1

AuxInfo 1/1/N:13,16,18,20,22,24,26,28,27,25,23,21,19,17,14,15,29,30,31,11,1,9,6,2,3,4,5,10,7,8,12,42,43,32,40,39,35,36,37,38,41,33,44,45,48,34,46,47,49/E:(42,43)/F:13,16,18,20,22,24,26,28,27,25,23,21,19,17,14,15,29,30,31,11,1,9,6,2,3,4,5,10,7,8,12,42,43,32,40,39,35,36,37,38,41,44,33,45,48,34,46,47,49/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s5s7;s6;s6;s9;s10;;s1;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;;;s29s30;d1;;s11s12;s2;s3;s4;s5;s6;s9;s10;s15;s31;;s1s29;s7s12;s8;s30;d33s44s47s48;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:7.8465,4.9745,0;2.4264,4.8821,0;3.2939,4.3846,0;1.5589,4.3846,0;3.2939,3.3794,0;;1.5589,3.3794,0;2.4264,2.8717,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;19.3182,14.6389,0;8.6113,5.6188,0;-1.4725,3.1448,0;18.5534,13.9946,0;9.3761,6.2631,0;17.7887,13.3503,0;10.1409,6.9074,0;17.0239,12.706,0;10.9057,7.5517,0;16.2591,12.0617,0;11.6704,8.1959,0;15.4943,11.4174,0;12.4352,8.8402,0;14.7295,10.7731,0;13.2,9.4845,0;13.9648,10.1288,0;7.2573,3.3457,0;5.7278,2.0571,0;6.4926,2.7014,0;6.9062,5.3146,0;3.4335,.1242,0;0,2.0104,0;1.3028,6.2237,0;3.8893,6.0302,0;-.1648,4.0824,0;5.0167,3.6867,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;7.1369,1.9366,0;4.8425,.0038,0;8.0221,3.99,0;1.2132,2.441,0;3.5539,1.5333,0;4.963,1.4128,0;4.1982,.7685,0;2.7474,5.2654,0;3.7864,4.2982,0;1.3888,4.8548,0;3.4668,2.9102,0;-.321,-.3833,0;1.0667,3.4672,0;2.1043,2.4893,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;19.6404,14.2565,0;18.9961,15.0213,0;19.7006,14.961,0;8.2892,6.0012,0;8.9335,5.2364,0;-1.9417,2.9719,0;-1.0033,3.3177,0;18.2313,14.377,0;18.8756,13.6122,0;9.0539,6.6455,0;9.6982,5.8807,0;17.4665,13.7327,0;18.1108,12.9679,0;9.8187,7.2897,0;10.463,6.525,0;16.7017,13.0884,0;17.346,12.3236,0;11.2278,7.1693,0;10.5835,7.934,0;15.937,12.4441,0;16.5812,11.6793,0;11.9926,7.8136,0;11.3483,8.5783,0;15.1722,11.7998,0;15.8165,11.035,0;12.7574,8.4578,0;12.1131,9.2226,0;14.4074,11.1555,0;15.0517,10.3907,0;13.5221,9.1021,0;12.8778,9.8669,0;13.6426,10.5112,0;14.2869,9.7464,0;6.9352,3.7281,0;7.5795,2.9633,0;6.0499,1.6747,0;5.4056,2.4395,0;6.1704,3.0838,0;1.4743,6.6934,0;4.3815,6.118,0;-.4858,4.4657,0;5.1868,4.1568,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;7.6291,2.0244,0;4.6724,-.4664,0;

Duplicates ChEBI186448_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186448_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186448_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186448_s0.sdf

Formula	C₃₁H₅₉O₁₇P
MW	734.77
InChIKey	AEVWOKSHDQIAIR-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	108
Number_Heavy_Atoms	49
Number_Rings	2
Number_Bonds	109
Rotat_Bonds	35
Unbranched_Chain	15
Chiral_Centers	12
ONatoms	17
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	13
Lipinski_HB_Donors	10
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	0.98
logP	-0.4837
PSA	292.4
MR	172.81
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-880.02921
PM7_Total_Energy_ev	-9804.4678
PM7_Electronic_Energy_ev	-119070.26883
PM7_Dipole_Debye	9.6058
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.739
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	618.23
PM7_COSMO_Volue_cubic_ang	886.67
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	9.739
PM7_Energy_Gap_ev	9.205
PM7_Global_Hardness_ev	4.6025
PM7_Global_Softness_ev	0.21727322107550245
PM7_Chemical_Potential_ev	-5.1365
PM7_Electronigativity_ev	5.1365
PM7_Back_Donation_Energy_ev	-1.150625
PM7_Electrophilicity_ev	2.866228381314503
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[hydroxy-[(1~{R},2~{S},3~{S},4~{R},5~{S},6~{R})-2,3,4,5-tetrahydroxy-6-[(2~{R},3~{R},4~{S},5~{S},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexoxy]phosphoryl]oxy-propyl] hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O
InChI	1/C31H59O17P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(34)44-17-19(33)18-45-49(42,43)48-30-27(40)25(38)24(37)26(39)29(30)47-31-28(41)23(36)22(35)20(16-32)46-31/h19-20,22-33,35-41H,2-18H2,1H3,(H,42,43)/f/h42H
InChI_3D	1S/C31H59O17P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(34)44-17-19(33)18-45-49(42,43)48-30-27(40)25(38)24(37)26(39)29(30)47-31-28(41)23(36)22(35)20(16-32)46-31/h19-20,22-33,35-41H,2-18H2,1H3,(H,42,43)/t19-,20+,22-,23+,24-,25+,26+,27+,28-,29-,30-,31-/m1/s1
AuxInfo	1/1/N:13,16,18,20,22,24,26,28,27,25,23,21,19,17,14,15,29,30,31,11,1,9,6,2,3,4,5,10,7,8,12,42,43,32,40,39,35,36,37,38,41,33,44,45,48,34,46,47,49/E:(42,43)/F:13,16,18,20,22,24,26,28,27,25,23,21,19,17,14,15,29,30,31,11,1,9,6,2,3,4,5,10,7,8,12,42,43,32,40,39,35,36,37,38,41,44,33,45,48,34,46,47,49/rA:108cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s5s7;s6;s6;s9;s10;;s1;s11;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;;;s29s30;d1;;s11s12;s2;s3;s4;s5;s6;s9;s10;s15;s31;;s1s29;s7s12;s8;s30;d33s44s47s48;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;/rC:7.8465,4.9745,0;2.4264,4.8821,0;3.2939,4.3846,0;1.5589,4.3846,0;3.2939,3.3794,0;;1.5589,3.3794,0;2.4264,2.8717,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;19.3182,14.6389,0;8.6113,5.6188,0;-1.4725,3.1448,0;18.5534,13.9946,0;9.3761,6.2631,0;17.7887,13.3503,0;10.1409,6.9074,0;17.0239,12.706,0;10.9057,7.5517,0;16.2591,12.0617,0;11.6704,8.1959,0;15.4943,11.4174,0;12.4352,8.8402,0;14.7295,10.7731,0;13.2,9.4845,0;13.9648,10.1288,0;7.2573,3.3457,0;5.7278,2.0571,0;6.4926,2.7014,0;6.9062,5.3146,0;3.4335,.1242,0;0,2.0104,0;1.3028,6.2237,0;3.8893,6.0302,0;-.1648,4.0824,0;5.0167,3.6867,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;7.1369,1.9366,0;4.8425,.0038,0;8.0221,3.99,0;1.2132,2.441,0;3.5539,1.5333,0;4.963,1.4128,0;4.1982,.7685,0;2.7474,5.2654,0;3.7864,4.2982,0;1.3888,4.8548,0;3.4668,2.9102,0;-.321,-.3833,0;1.0667,3.4672,0;2.1043,2.4893,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;19.6404,14.2565,0;18.9961,15.0213,0;19.7006,14.961,0;8.2892,6.0012,0;8.9335,5.2364,0;-1.9417,2.9719,0;-1.0033,3.3177,0;18.2313,14.377,0;18.8756,13.6122,0;9.0539,6.6455,0;9.6982,5.8807,0;17.4665,13.7327,0;18.1108,12.9679,0;9.8187,7.2897,0;10.463,6.525,0;16.7017,13.0884,0;17.346,12.3236,0;11.2278,7.1693,0;10.5835,7.934,0;15.937,12.4441,0;16.5812,11.6793,0;11.9926,7.8136,0;11.3483,8.5783,0;15.1722,11.7998,0;15.8165,11.035,0;12.7574,8.4578,0;12.1131,9.2226,0;14.4074,11.1555,0;15.0517,10.3907,0;13.5221,9.1021,0;12.8778,9.8669,0;13.6426,10.5112,0;14.2869,9.7464,0;6.9352,3.7281,0;7.5795,2.9633,0;6.0499,1.6747,0;5.4056,2.4395,0;6.1704,3.0838,0;1.4743,6.6934,0;4.3815,6.118,0;-.4858,4.4657,0;5.1868,4.1568,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;7.6291,2.0244,0;4.6724,-.4664,0;
Duplicates	ChEBI186448_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186448_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186448_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186448_s0.sdf