CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184257_s0 (98988)

Formula C₃₃H₆₃O₁₃P

MW 698.83

InChIKey VMJRELYANFFHLC-KTSXDLBNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 47

Number_Rings 1

Number_Bonds 110

Rotat_Bonds 36

Unbranched_Chain 11

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 5.91

logP 4.6035

PSA 219.32

MR 179.005

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -743.27254

PM7_Total_Energy_ev -8924.3041

PM7_Electronic_Energy_ev -105634.38017

PM7_Dipole_Debye 6.56906

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.802

PM7_LUMO_Energy_ev -0.563

PM7_COSMO_Area_square_ang 650.16

PM7_COSMO_Volue_cubic_ang 918.28

PM7_Electron_Affinity_ev 0.563

PM7_Ionization_Energy_ev 9.802

PM7_Energy_Gap_ev 9.239

PM7_Global_Hardness_ev 4.6195

PM7_Global_Softness_ev 0.21647364433380237

PM7_Chemical_Potential_ev -5.1825

PM7_Electronigativity_ev 5.1825

PM7_Back_Donation_Energy_ev -1.154875

PM7_Electrophilicity_ev 2.9070577172854204

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

SMILES C(=O)(CCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)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/C33H63O13P/c1-3-5-7-9-11-13-15-17-19-21-26(34)43-23-25(45-27(35)22-20-18-16-14-12-10-8-6-4-2)24-44-47(41,42)46-33-31(39)29(37)28(36)30(38)32(33)40/h25,28-33,36-40H,3-24H2,1-2H3,(H,41,42)/f/h41H

InChI_3D 1S/C33H63O13P/c1-3-5-7-9-11-13-15-17-19-21-26(34)43-23-25(45-27(35)22-20-18-16-14-12-10-8-6-4-2)24-44-47(41,42)46-33-31(39)29(37)28(36)30(38)32(33)40/h25,28-33,36-40H,3-24H2,1-2H3,(H,41,42)/t25-,28-,29-,30+,31+,32-,33-/m1/s1

AuxInfo 1/1/N:9,10,13,14,17,18,21,22,25,26,29,30,27,28,23,24,19,20,15,16,11,12,31,32,33,1,2,3,4,5,6,7,8,34,35,37,38,39,40,41,36,42,43,46,44,45,47/E:(29,30)(31,32)(37,38)(39,40)(41,42)/F:9,10,13,14,17,18,21,22,25,26,29,30,27,28,23,24,19,20,15,16,11,12,31,32,33,1,2,3,4,5,6,7,8,34,35,37,38,39,40,41,42,36,43,46,44,45,47/E:(29,30)(31,32)(37,38)(39,40)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26s28;;;s31s32;d1;d2;;s3;s4;s5;s6;s7;;s1s31;s2s33;s8;s32;d36s42s45s46;s3;s4;s5;s6;s7;s8;s9;s9;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;s37;s38;s39;s40;s41;s42;/rC: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;9.0842,1.316,0;5.0113,-2.5939,0;2.6413,8.9638,0;2.7956,4.6924,0;8.4399,2.0808,0;5.7761,-1.9496,0;3.2856,8.199,0;3.4399,3.9277,0;7.7956,2.8455,0;6.5409,-1.3053,0;3.9299,7.4342,0;4.0842,3.1629,0;7.1513,3.6103,0;7.3056,-.661,0;4.5742,6.6694,0;4.7285,2.3981,0;6.507,4.3751,0;6.6613,.1038,0;5.2185,5.9047,0;5.3728,1.6333,0;5.8627,5.1399,0;6.017,.8686,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;-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;-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;9.4666,1.6381,0;8.7018,.9938,0;9.4064,.9336,0;5.3334,-2.9763,0;4.6891,-2.2115,0;4.6289,-2.916,0;2.3191,9.3462,0;3.0237,9.2859,0;3.178,5.0146,0;2.4132,4.3703,0;8.0575,1.7586,0;8.8223,2.4029,0;5.4539,-1.5672,0;6.0982,-2.332,0;3.668,8.5211,0;2.9032,7.8768,0;3.8223,4.2498,0;3.0575,3.6055,0;7.4132,2.5234,0;8.178,3.1677,0;6.2187,-.9229,0;6.863,-1.6877,0;4.3123,7.7564,0;3.5475,7.1121,0;4.4666,3.485,0;3.7018,2.8407,0;6.7689,3.2882,0;7.5337,3.9325,0;7.688,-.3389,0;7.6278,-1.0434,0;4.9565,6.9916,0;4.1918,6.3473,0;5.1108,2.7203,0;4.3461,2.076,0;6.1247,4.0529,0;6.8894,4.6972,0;6.279,-.2184,0;7.0437,.4259,0;5.6008,6.2268,0;4.8361,5.5825,0;5.7551,1.9555,0;4.9904,1.3112,0;5.4804,4.8177,0;6.2451,5.462,0;5.6347,.5464,0;6.3994,1.1907,0;.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;-2.9083,4.7905,0;

Duplicates ChEBI184257_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184257_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184257_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184257_s0.sdf

Formula	C₃₃H₆₃O₁₃P
MW	698.83
InChIKey	VMJRELYANFFHLC-KTSXDLBNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	47
Number_Rings	1
Number_Bonds	110
Rotat_Bonds	36
Unbranched_Chain	11
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	5.91
logP	4.6035
PSA	219.32
MR	179.005
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-743.27254
PM7_Total_Energy_ev	-8924.3041
PM7_Electronic_Energy_ev	-105634.38017
PM7_Dipole_Debye	6.56906
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.802
PM7_LUMO_Energy_ev	-0.563
PM7_COSMO_Area_square_ang	650.16
PM7_COSMO_Volue_cubic_ang	918.28
PM7_Electron_Affinity_ev	0.563
PM7_Ionization_Energy_ev	9.802
PM7_Energy_Gap_ev	9.239
PM7_Global_Hardness_ev	4.6195
PM7_Global_Softness_ev	0.21647364433380237
PM7_Chemical_Potential_ev	-5.1825
PM7_Electronigativity_ev	5.1825
PM7_Back_Donation_Energy_ev	-1.154875
PM7_Electrophilicity_ev	2.9070577172854204
OPENEYE_Name	[(2~{R})-2-dodecanoyloxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] dodecanoate
SMILES	C(=O)(CCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)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/C33H63O13P/c1-3-5-7-9-11-13-15-17-19-21-26(34)43-23-25(45-27(35)22-20-18-16-14-12-10-8-6-4-2)24-44-47(41,42)46-33-31(39)29(37)28(36)30(38)32(33)40/h25,28-33,36-40H,3-24H2,1-2H3,(H,41,42)/f/h41H
InChI_3D	1S/C33H63O13P/c1-3-5-7-9-11-13-15-17-19-21-26(34)43-23-25(45-27(35)22-20-18-16-14-12-10-8-6-4-2)24-44-47(41,42)46-33-31(39)29(37)28(36)30(38)32(33)40/h25,28-33,36-40H,3-24H2,1-2H3,(H,41,42)/t25-,28-,29-,30+,31+,32-,33-/m1/s1
AuxInfo	1/1/N:9,10,13,14,17,18,21,22,25,26,29,30,27,28,23,24,19,20,15,16,11,12,31,32,33,1,2,3,4,5,6,7,8,34,35,37,38,39,40,41,36,42,43,46,44,45,47/E:(29,30)(31,32)(37,38)(39,40)(41,42)/F:9,10,13,14,17,18,21,22,25,26,29,30,27,28,23,24,19,20,15,16,11,12,31,32,33,1,2,3,4,5,6,7,8,34,35,37,38,39,40,41,42,36,43,46,44,45,47/E:(29,30)(31,32)(37,38)(39,40)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26s28;;;s31s32;d1;d2;;s3;s4;s5;s6;s7;;s1s31;s2s33;s8;s32;d36s42s45s46;s3;s4;s5;s6;s7;s8;s9;s9;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;s37;s38;s39;s40;s41;s42;/rC: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;9.0842,1.316,0;5.0113,-2.5939,0;2.6413,8.9638,0;2.7956,4.6924,0;8.4399,2.0808,0;5.7761,-1.9496,0;3.2856,8.199,0;3.4399,3.9277,0;7.7956,2.8455,0;6.5409,-1.3053,0;3.9299,7.4342,0;4.0842,3.1629,0;7.1513,3.6103,0;7.3056,-.661,0;4.5742,6.6694,0;4.7285,2.3981,0;6.507,4.3751,0;6.6613,.1038,0;5.2185,5.9047,0;5.3728,1.6333,0;5.8627,5.1399,0;6.017,.8686,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;-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;-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;9.4666,1.6381,0;8.7018,.9938,0;9.4064,.9336,0;5.3334,-2.9763,0;4.6891,-2.2115,0;4.6289,-2.916,0;2.3191,9.3462,0;3.0237,9.2859,0;3.178,5.0146,0;2.4132,4.3703,0;8.0575,1.7586,0;8.8223,2.4029,0;5.4539,-1.5672,0;6.0982,-2.332,0;3.668,8.5211,0;2.9032,7.8768,0;3.8223,4.2498,0;3.0575,3.6055,0;7.4132,2.5234,0;8.178,3.1677,0;6.2187,-.9229,0;6.863,-1.6877,0;4.3123,7.7564,0;3.5475,7.1121,0;4.4666,3.485,0;3.7018,2.8407,0;6.7689,3.2882,0;7.5337,3.9325,0;7.688,-.3389,0;7.6278,-1.0434,0;4.9565,6.9916,0;4.1918,6.3473,0;5.1108,2.7203,0;4.3461,2.076,0;6.1247,4.0529,0;6.8894,4.6972,0;6.279,-.2184,0;7.0437,.4259,0;5.6008,6.2268,0;4.8361,5.5825,0;5.7551,1.9555,0;4.9904,1.3112,0;5.4804,4.8177,0;6.2451,5.462,0;5.6347,.5464,0;6.3994,1.1907,0;.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;-2.9083,4.7905,0;
Duplicates	ChEBI184257_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184257_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184257_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184257_s0.sdf