CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189034_s0 (103308)

Formula C₃₅H₆₅O₁₃P

MW 724.86

InChIKey NPNBTLIOMUVOAF-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 49

Number_Rings 1

Number_Bonds 114

Rotat_Bonds 37

Unbranched_Chain 13

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 5.84

logP 5.1597

PSA 219.32

MR 188.145

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -738.20604

PM7_Total_Energy_ev -9196.6084

PM7_Electronic_Energy_ev -118622.66027

PM7_Dipole_Debye 5.61657

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.51

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 610.32

PM7_COSMO_Volue_cubic_ang 943.66

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 9.51

PM7_Energy_Gap_ev 8.859

PM7_Global_Hardness_ev 4.4295

PM7_Global_Softness_ev 0.2257591150242691

PM7_Chemical_Potential_ev -5.0805

PM7_Electronigativity_ev 5.0805

PM7_Back_Donation_Energy_ev -1.107375

PM7_Electrophilicity_ev 2.9135884693532

OPENEYE_Name [(1~{R})-1-(dodecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (~{Z})-tetradec-9-enoate

SMILES C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCC

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)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/C35H65O13P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(37)47-27(25-45-28(36)23-21-19-17-15-12-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)42/h9,11,27,30-35,38-42H,3-8,10,12-26H2,1-2H3,(H,43,44)/f/h43H

InChI_3D 1S/C35H65O13P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(37)47-27(25-45-28(36)23-21-19-17-15-12-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)42/h9,11,27,30-35,38-42H,3-8,10,12-26H2,1-2H3,(H,43,44)/b11-9-/t27-,30-,31-,32+,33+,34-,35-/m1/s1

AuxInfo 1/1/N:11,12,17,18,19,23,13,27,1,30,2,32,14,20,31,24,29,28,25,26,21,22,15,16,33,34,35,3,4,5,6,7,8,9,10,36,37,39,40,41,42,43,38,44,45,48,46,47,49/E:(31,32)(33,34)(39,40)(41,42)(43,44)/F:11,12,17,18,19,23,13,27,1,30,2,32,14,20,31,24,29,28,25,26,21,22,15,16,33,34,35,3,4,5,6,7,8,9,10,36,37,39,40,41,42,43,44,38,45,48,46,47,49/E:(31,32)(33,34)(39,40)(41,42)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30s31;;;s33s34;d3;d4;;s5;s6;s7;s8;s9;;s3s33;s4s35;s10;s34;d38s44s47s48;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;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;s34;s35;s39;s40;s41;s42;s43;s44;/rC:6.9655,-1.6014,0;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;3.0276,-2.3037,0;9.0842,1.316,0;5.981,-1.7769,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;4.0121,-2.1281,0;8.4399,2.0808,0;4.9965,-1.9525,0;6.017,.8686,0;3.2856,8.199,0;3.4399,3.9277,0;7.7956,2.8455,0;5.3728,1.6333,0;3.9299,7.4342,0;4.0842,3.1629,0;7.1513,3.6103,0;4.7285,2.3981,0;4.5742,6.6694,0;6.507,4.3751,0;5.2185,5.9047,0;5.8627,5.1399,0;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;7.2876,-1.9838,0;7.7979,-.5732,0;-.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;2.9398,-1.8115,0;3.1154,-2.7959,0;2.5354,-2.3915,0;9.4666,1.6381,0;8.7018,.9938,0;9.4064,.9336,0;5.8932,-1.2847,0;6.0688,-2.2692,0;6.279,-.2184,0;7.0437,.4259,0;2.3191,9.3462,0;3.0237,9.2859,0;3.178,5.0146,0;2.4132,4.3703,0;4.0999,-2.6204,0;3.9243,-1.6359,0;8.0575,1.7586,0;8.8223,2.4029,0;4.9087,-1.4603,0;5.0843,-2.4448,0;5.6347,.5464,0;6.3994,1.1907,0;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;4.9904,1.3112,0;5.7551,1.9555,0;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;4.3461,2.076,0;5.1108,2.7203,0;4.9565,6.9916,0;4.1918,6.3473,0;6.1247,4.0529,0;6.8894,4.6972,0;5.6008,6.2268,0;4.8361,5.5825,0;5.4804,4.8177,0;6.2451,5.462,0;.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 ChEBI189034_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189034_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189034_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189034_s0.sdf

Formula	C₃₅H₆₅O₁₃P
MW	724.86
InChIKey	NPNBTLIOMUVOAF-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	49
Number_Rings	1
Number_Bonds	114
Rotat_Bonds	37
Unbranched_Chain	13
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	5.84
logP	5.1597
PSA	219.32
MR	188.145
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-738.20604
PM7_Total_Energy_ev	-9196.6084
PM7_Electronic_Energy_ev	-118622.66027
PM7_Dipole_Debye	5.61657
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.51
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	610.32
PM7_COSMO_Volue_cubic_ang	943.66
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	9.51
PM7_Energy_Gap_ev	8.859
PM7_Global_Hardness_ev	4.4295
PM7_Global_Softness_ev	0.2257591150242691
PM7_Chemical_Potential_ev	-5.0805
PM7_Electronigativity_ev	5.0805
PM7_Back_Donation_Energy_ev	-1.107375
PM7_Electrophilicity_ev	2.9135884693532
OPENEYE_Name	[(1~{R})-1-(dodecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (~{Z})-tetradec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)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/C35H65O13P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(37)47-27(25-45-28(36)23-21-19-17-15-12-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)42/h9,11,27,30-35,38-42H,3-8,10,12-26H2,1-2H3,(H,43,44)/f/h43H
InChI_3D	1S/C35H65O13P/c1-3-5-7-9-11-13-14-16-18-20-22-24-29(37)47-27(25-45-28(36)23-21-19-17-15-12-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)42/h9,11,27,30-35,38-42H,3-8,10,12-26H2,1-2H3,(H,43,44)/b11-9-/t27-,30-,31-,32+,33+,34-,35-/m1/s1
AuxInfo	1/1/N:11,12,17,18,19,23,13,27,1,30,2,32,14,20,31,24,29,28,25,26,21,22,15,16,33,34,35,3,4,5,6,7,8,9,10,36,37,39,40,41,42,43,38,44,45,48,46,47,49/E:(31,32)(33,34)(39,40)(41,42)(43,44)/F:11,12,17,18,19,23,13,27,1,30,2,32,14,20,31,24,29,28,25,26,21,22,15,16,33,34,35,3,4,5,6,7,8,9,10,36,37,39,40,41,42,43,44,38,45,48,46,47,49/E:(31,32)(33,34)(39,40)(41,42)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30s31;;;s33s34;d3;d4;;s5;s6;s7;s8;s9;;s3s33;s4s35;s10;s34;d38s44s47s48;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;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;s34;s35;s39;s40;s41;s42;s43;s44;/rC:6.9655,-1.6014,0;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;3.0276,-2.3037,0;9.0842,1.316,0;5.981,-1.7769,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;4.0121,-2.1281,0;8.4399,2.0808,0;4.9965,-1.9525,0;6.017,.8686,0;3.2856,8.199,0;3.4399,3.9277,0;7.7956,2.8455,0;5.3728,1.6333,0;3.9299,7.4342,0;4.0842,3.1629,0;7.1513,3.6103,0;4.7285,2.3981,0;4.5742,6.6694,0;6.507,4.3751,0;5.2185,5.9047,0;5.8627,5.1399,0;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;7.2876,-1.9838,0;7.7979,-.5732,0;-.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;2.9398,-1.8115,0;3.1154,-2.7959,0;2.5354,-2.3915,0;9.4666,1.6381,0;8.7018,.9938,0;9.4064,.9336,0;5.8932,-1.2847,0;6.0688,-2.2692,0;6.279,-.2184,0;7.0437,.4259,0;2.3191,9.3462,0;3.0237,9.2859,0;3.178,5.0146,0;2.4132,4.3703,0;4.0999,-2.6204,0;3.9243,-1.6359,0;8.0575,1.7586,0;8.8223,2.4029,0;4.9087,-1.4603,0;5.0843,-2.4448,0;5.6347,.5464,0;6.3994,1.1907,0;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;4.9904,1.3112,0;5.7551,1.9555,0;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;4.3461,2.076,0;5.1108,2.7203,0;4.9565,6.9916,0;4.1918,6.3473,0;6.1247,4.0529,0;6.8894,4.6972,0;5.6008,6.2268,0;4.8361,5.5825,0;5.4804,4.8177,0;6.2451,5.462,0;.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	ChEBI189034_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189034_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189034_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189034_s0.sdf