CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184867_s0 (99558)

Formula C₃₄H₆₃O₁₅P

MW 742.84

InChIKey GASSMURBTFATAP-VAJXJMJUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 50

Number_Rings 1

Number_Bonds 113

Rotat_Bonds 39

Unbranched_Chain 15

Chiral_Centers 5

ONatoms 15

HB_Donor 7

HB_Acceptor 11

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 4.44

logP 4.0583

PSA 256.62

MR 185.584

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -832.29838

PM7_Total_Energy_ev -9638.07297

PM7_Electronic_Energy_ev -118465.62789

PM7_Dipole_Debye 7.8232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.046

PM7_LUMO_Energy_ev -0.79

PM7_COSMO_Area_square_ang 628.27

PM7_COSMO_Volue_cubic_ang 968.73

PM7_Electron_Affinity_ev 0.79

PM7_Ionization_Energy_ev 10.046

PM7_Energy_Gap_ev 9.256

PM7_Global_Hardness_ev 4.628

PM7_Global_Softness_ev 0.21607605877268798

PM7_Chemical_Potential_ev -5.418

PM7_Electronigativity_ev 5.418

PM7_Back_Donation_Energy_ev -1.157

PM7_Electrophilicity_ev 3.1714265341400174

OPENEYE_Name 9-[(1~{R})-1-(hexadecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethoxy]-9-oxo-nonanoic acid

SMILES C(=O)(CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O

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

InChI 1/C34H63O15P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-27(37)46-23-25(48-28(38)22-19-16-13-14-17-20-26(35)36)24-47-50(44,45)49-34-32(42)30(40)29(39)31(41)33(34)43/h25,29-34,39-43H,2-24H2,1H3,(H,35,36)(H,44,45)/f/h35,44H

InChI_3D 1S/C34H63O15P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-27(37)46-23-25(48-28(38)22-19-16-13-14-17-20-26(35)36)24-47-50(44,45)49-34-32(42)30(40)29(39)31(41)33(34)43/h25,29-34,39-43H,2-24H2,1H3,(H,35,36)(H,44,45)/t25-,29-,30-,31+,32+,33-,34-/m1/s1

AuxInfo 1/1/N:10,14,18,22,25,27,29,31,30,28,26,24,23,19,20,21,15,16,17,11,12,13,32,33,34,1,2,3,4,5,6,7,8,9,35,39,36,37,40,41,42,43,44,38,45,46,49,47,48,50/E:(30,31)(32,33)(35,36)(40,41)(42,43)(44,45)/F:10,14,18,22,25,27,29,31,30,28,26,24,23,19,20,21,15,16,17,11,12,13,32,33,34,1,2,3,4,5,6,7,8,9,39,35,36,37,40,41,42,43,44,45,38,46,49,47,48,50/E:(30,31)(32,33)(40,41)(42,43)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;;s1;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28;s29s30;;;s32s33;d1;d2;d3;;s1;s4;s5;s6;s7;s8;;s2s32;s3s34;s9;s33;d38s45s48s49;s4;s5;s6;s7;s8;s9;s10;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s39;s40;s41;s42;s43;s44;s45;/rC:7.3056,-.661,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.3482,17.9839,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;12.5834,17.3396,0;6.017,.8686,0;3.4061,9.6081,0;3.4399,3.9277,0;11.8186,16.6953,0;5.3728,1.6333,0;4.1708,10.2524,0;4.0842,3.1629,0;11.0538,16.051,0;4.7285,2.3981,0;4.9356,10.8966,0;10.2891,15.4067,0;5.7004,11.5409,0;9.5243,14.7624,0;6.4652,12.1852,0;8.7595,14.1181,0;7.23,12.8295,0;7.9947,13.4738,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;6.9655,-1.6014,0;.9361,8.6596,0;2.4915,6.3976,0;-2.5366,3.4692,0;8.2901,-.4854,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;-.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;13.026,18.3663,0;13.6703,17.6015,0;13.7306,18.306,0;6.279,-.2184,0;7.0437,.4259,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;12.9056,16.9572,0;12.2613,17.722,0;5.6347,.5464,0;6.3994,1.1907,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;12.1408,16.3129,0;11.4965,17.0777,0;4.9904,1.3112,0;5.7551,1.9555,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;11.376,15.6686,0;10.7317,16.4334,0;4.3461,2.076,0;5.1108,2.7203,0;4.6135,11.279,0;5.2578,10.5143,0;10.6112,15.0243,0;9.9669,15.7891,0;5.3782,11.9233,0;6.0225,11.1585,0;9.8464,14.38,0;9.2021,15.1448,0;6.143,12.5676,0;6.7873,11.8028,0;9.0817,13.7357,0;8.4374,14.5005,0;6.9078,13.2119,0;7.5521,12.4471,0;8.3169,13.0914,0;7.6726,13.8562,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;8.6122,-.8678,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;

Duplicates ChEBI184867_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184867_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184867_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184867_s0.sdf

Formula	C₃₄H₆₃O₁₅P
MW	742.84
InChIKey	GASSMURBTFATAP-VAJXJMJUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	50
Number_Rings	1
Number_Bonds	113
Rotat_Bonds	39
Unbranched_Chain	15
Chiral_Centers	5
ONatoms	15
HB_Donor	7
HB_Acceptor	11
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	4.44
logP	4.0583
PSA	256.62
MR	185.584
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-832.29838
PM7_Total_Energy_ev	-9638.07297
PM7_Electronic_Energy_ev	-118465.62789
PM7_Dipole_Debye	7.8232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.046
PM7_LUMO_Energy_ev	-0.79
PM7_COSMO_Area_square_ang	628.27
PM7_COSMO_Volue_cubic_ang	968.73
PM7_Electron_Affinity_ev	0.79
PM7_Ionization_Energy_ev	10.046
PM7_Energy_Gap_ev	9.256
PM7_Global_Hardness_ev	4.628
PM7_Global_Softness_ev	0.21607605877268798
PM7_Chemical_Potential_ev	-5.418
PM7_Electronigativity_ev	5.418
PM7_Back_Donation_Energy_ev	-1.157
PM7_Electrophilicity_ev	3.1714265341400174
OPENEYE_Name	9-[(1~{R})-1-(hexadecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethoxy]-9-oxo-nonanoic acid
SMILES	C(=O)(CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)O)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C34H63O15P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-27(37)46-23-25(48-28(38)22-19-16-13-14-17-20-26(35)36)24-47-50(44,45)49-34-32(42)30(40)29(39)31(41)33(34)43/h25,29-34,39-43H,2-24H2,1H3,(H,35,36)(H,44,45)/f/h35,44H
InChI_3D	1S/C34H63O15P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-21-27(37)46-23-25(48-28(38)22-19-16-13-14-17-20-26(35)36)24-47-50(44,45)49-34-32(42)30(40)29(39)31(41)33(34)43/h25,29-34,39-43H,2-24H2,1H3,(H,35,36)(H,44,45)/t25-,29-,30-,31+,32+,33-,34-/m1/s1
AuxInfo	1/1/N:10,14,18,22,25,27,29,31,30,28,26,24,23,19,20,21,15,16,17,11,12,13,32,33,34,1,2,3,4,5,6,7,8,9,35,39,36,37,40,41,42,43,44,38,45,46,49,47,48,50/E:(30,31)(32,33)(35,36)(40,41)(42,43)(44,45)/F:10,14,18,22,25,27,29,31,30,28,26,24,23,19,20,21,15,16,17,11,12,13,32,33,34,1,2,3,4,5,6,7,8,9,39,35,36,37,40,41,42,43,44,45,38,46,49,47,48,50/E:(30,31)(32,33)(40,41)(42,43)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;;s1;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19s21;s20;s22;s24;s25;s26;s27;s28;s29s30;;;s32s33;d1;d2;d3;;s1;s4;s5;s6;s7;s8;;s2s32;s3s34;s9;s33;d38s45s48s49;s4;s5;s6;s7;s8;s9;s10;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s39;s40;s41;s42;s43;s44;s45;/rC:7.3056,-.661,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.3482,17.9839,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;12.5834,17.3396,0;6.017,.8686,0;3.4061,9.6081,0;3.4399,3.9277,0;11.8186,16.6953,0;5.3728,1.6333,0;4.1708,10.2524,0;4.0842,3.1629,0;11.0538,16.051,0;4.7285,2.3981,0;4.9356,10.8966,0;10.2891,15.4067,0;5.7004,11.5409,0;9.5243,14.7624,0;6.4652,12.1852,0;8.7595,14.1181,0;7.23,12.8295,0;7.9947,13.4738,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;6.9655,-1.6014,0;.9361,8.6596,0;2.4915,6.3976,0;-2.5366,3.4692,0;8.2901,-.4854,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;-.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;13.026,18.3663,0;13.6703,17.6015,0;13.7306,18.306,0;6.279,-.2184,0;7.0437,.4259,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;12.9056,16.9572,0;12.2613,17.722,0;5.6347,.5464,0;6.3994,1.1907,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;12.1408,16.3129,0;11.4965,17.0777,0;4.9904,1.3112,0;5.7551,1.9555,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;11.376,15.6686,0;10.7317,16.4334,0;4.3461,2.076,0;5.1108,2.7203,0;4.6135,11.279,0;5.2578,10.5143,0;10.6112,15.0243,0;9.9669,15.7891,0;5.3782,11.9233,0;6.0225,11.1585,0;9.8464,14.38,0;9.2021,15.1448,0;6.143,12.5676,0;6.7873,11.8028,0;9.0817,13.7357,0;8.4374,14.5005,0;6.9078,13.2119,0;7.5521,12.4471,0;8.3169,13.0914,0;7.6726,13.8562,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;8.6122,-.8678,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.9083,4.7905,0;
Duplicates	ChEBI184867_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184867_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184867_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184867_s0.sdf