CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184903_s0 (99590)

Formula C₃₉H₇₅O₁₂P

MW 766.99

InChIKey OTTCOSADOIDDFV-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 52

Number_Rings 1

Number_Bonds 127

Rotat_Bonds 41

Unbranched_Chain 18

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 8.39

logP 7.1935

PSA 202.25

MR 207.173

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -704.7135

PM7_Total_Energy_ev -9527.63362

PM7_Electronic_Energy_ev -117196.07787

PM7_Dipole_Debye 4.11384

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.415

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 770.21

PM7_COSMO_Volue_cubic_ang 1071.73

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 9.415

PM7_Energy_Gap_ev 9.106

PM7_Global_Hardness_ev 4.553

PM7_Global_Softness_ev 0.21963540522732264

PM7_Chemical_Potential_ev -4.862

PM7_Electronigativity_ev 4.862

PM7_Back_Donation_Energy_ev -1.13825

PM7_Electrophilicity_ev 2.595985504063255

OPENEYE_Name [(1~{R})-1-(hexadecoxymethyl)-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(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCC

Canonical_SMILES CCCCCCCCCCCCCCCCOC[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/C39H75O12P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-48-30-32(50-33(40)28-26-24-22-20-18-14-12-10-8-6-4-2)31-49-52(46,47)51-39-37(44)35(42)34(41)36(43)38(39)45/h10,12,32,34-39,41-45H,3-9,11,13-31H2,1-2H3,(H,46,47)/f/h46H

InChI_3D 1S/C39H75O12P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-48-30-32(50-33(40)28-26-24-22-20-18-14-12-10-8-6-4-2)31-49-52(46,47)51-39-37(44)35(42)34(41)36(43)38(39)45/h10,12,32,34-39,41-45H,3-9,11,13-31H2,1-2H3,(H,46,47)/b12-10-/t32-,34-,35-,36+,37+,38-,39-/m1/s1

AuxInfo 1/1/N:11,10,16,15,20,17,23,12,25,1,26,2,27,13,28,29,30,18,31,21,32,24,33,22,34,19,35,14,36,37,38,39,3,4,5,6,7,8,9,40,42,43,44,45,46,41,47,50,51,48,49,52/E:(35,36)(37,38)(42,43)(44,45)(46,47)/F:11,10,16,15,20,17,23,12,25,1,26,2,27,13,28,29,30,18,31,21,32,24,33,22,34,19,35,14,36,37,38,39,3,4,5,6,7,8,9,40,42,43,44,45,46,47,41,50,51,48,49,52/E:(35,36)(37,38)(42,43)(44,45)/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;;s1;s2;s3;s10;s11;s12s15;s13;s14;s16;s18;s19;s20;s21s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;;s37s38;d3;;s4;s5;s6;s7;s8;;s3s39;s9;s36s37;s38;d41s47s49s51;s1;s2;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s42;s43;s44;s45;s46;s47;/rC:6.9655,-1.6014,0;7.3056,-.661,0;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;14.2885,17.6437,0;5.981,-1.7769,0;6.6613,.1038,0;2.7956,4.6924,0;4.0121,-2.1281,0;13.5238,16.9994,0;4.9965,-1.9525,0;6.017,.8686,0;3.4399,3.9277,0;12.759,16.3551,0;5.3728,1.6333,0;4.0842,3.1629,0;11.9942,15.7108,0;4.7285,2.3981,0;11.2294,15.0665,0;10.4646,14.4222,0;9.6999,13.7779,0;8.9351,13.1337,0;8.1703,12.4894,0;7.4055,11.8451,0;6.6408,11.2008,0;5.876,10.5565,0;5.1112,9.9122,0;4.3464,9.2679,0;3.5816,8.6236,0;2.8169,7.9793,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;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;1.1668,5.2816,0;-1.1275,3.3488,0;2.0521,7.335,0;-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;13.9664,18.0261,0;14.6107,17.2613,0;14.6709,17.9659,0;5.8932,-1.2847,0;6.0688,-2.2692,0;6.279,-.2184,0;7.0437,.4259,0;3.178,5.0146,0;2.4132,4.3703,0;4.0999,-2.6204,0;3.9243,-1.6359,0;13.8459,16.617,0;13.2016,17.3818,0;4.9087,-1.4603,0;5.0843,-2.4448,0;5.6347,.5464,0;6.3994,1.1907,0;3.8223,4.2498,0;3.0575,3.6055,0;13.0811,15.9727,0;12.4368,16.7375,0;4.9904,1.3112,0;5.7551,1.9555,0;4.4666,3.485,0;3.7018,2.8407,0;12.3163,15.3284,0;11.6721,16.0932,0;4.3461,2.076,0;5.1108,2.7203,0;11.5516,14.6841,0;10.9073,15.4489,0;10.7868,14.0398,0;10.1425,14.8046,0;10.022,13.3956,0;9.3777,14.1603,0;9.2572,12.7513,0;8.6129,13.516,0;8.4925,12.107,0;7.8482,12.8717,0;7.7277,11.4627,0;7.0834,12.2275,0;6.9629,10.8184,0;6.3186,11.5832,0;6.1981,10.1741,0;5.5538,10.9389,0;5.4333,9.5298,0;4.7891,10.2946,0;4.6686,8.8855,0;4.0243,9.6503,0;3.9038,8.2412,0;3.2595,9.006,0;3.139,7.5969,0;2.4947,8.3617,0;.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 ChEBI184903_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184903_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184903_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184903_s0.sdf

Formula	C₃₉H₇₅O₁₂P
MW	766.99
InChIKey	OTTCOSADOIDDFV-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	52
Number_Rings	1
Number_Bonds	127
Rotat_Bonds	41
Unbranched_Chain	18
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	8.39
logP	7.1935
PSA	202.25
MR	207.173
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-704.7135
PM7_Total_Energy_ev	-9527.63362
PM7_Electronic_Energy_ev	-117196.07787
PM7_Dipole_Debye	4.11384
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.415
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	770.21
PM7_COSMO_Volue_cubic_ang	1071.73
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	9.415
PM7_Energy_Gap_ev	9.106
PM7_Global_Hardness_ev	4.553
PM7_Global_Softness_ev	0.21963540522732264
PM7_Chemical_Potential_ev	-4.862
PM7_Electronigativity_ev	4.862
PM7_Back_Donation_Energy_ev	-1.13825
PM7_Electrophilicity_ev	2.595985504063255
OPENEYE_Name	[(1~{R})-1-(hexadecoxymethyl)-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(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[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/C39H75O12P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-48-30-32(50-33(40)28-26-24-22-20-18-14-12-10-8-6-4-2)31-49-52(46,47)51-39-37(44)35(42)34(41)36(43)38(39)45/h10,12,32,34-39,41-45H,3-9,11,13-31H2,1-2H3,(H,46,47)/f/h46H
InChI_3D	1S/C39H75O12P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-48-30-32(50-33(40)28-26-24-22-20-18-14-12-10-8-6-4-2)31-49-52(46,47)51-39-37(44)35(42)34(41)36(43)38(39)45/h10,12,32,34-39,41-45H,3-9,11,13-31H2,1-2H3,(H,46,47)/b12-10-/t32-,34-,35-,36+,37+,38-,39-/m1/s1
AuxInfo	1/1/N:11,10,16,15,20,17,23,12,25,1,26,2,27,13,28,29,30,18,31,21,32,24,33,22,34,19,35,14,36,37,38,39,3,4,5,6,7,8,9,40,42,43,44,45,46,41,47,50,51,48,49,52/E:(35,36)(37,38)(42,43)(44,45)(46,47)/F:11,10,16,15,20,17,23,12,25,1,26,2,27,13,28,29,30,18,31,21,32,24,33,22,34,19,35,14,36,37,38,39,3,4,5,6,7,8,9,40,42,43,44,45,46,47,41,50,51,48,49,52/E:(35,36)(37,38)(42,43)(44,45)/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;;s1;s2;s3;s10;s11;s12s15;s13;s14;s16;s18;s19;s20;s21s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;;;s37s38;d3;;s4;s5;s6;s7;s8;;s3s39;s9;s36s37;s38;d41s47s49s51;s1;s2;s4;s5;s6;s7;s8;s9;s10;s10;s10;s11;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;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s42;s43;s44;s45;s46;s47;/rC:6.9655,-1.6014,0;7.3056,-.661,0;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;14.2885,17.6437,0;5.981,-1.7769,0;6.6613,.1038,0;2.7956,4.6924,0;4.0121,-2.1281,0;13.5238,16.9994,0;4.9965,-1.9525,0;6.017,.8686,0;3.4399,3.9277,0;12.759,16.3551,0;5.3728,1.6333,0;4.0842,3.1629,0;11.9942,15.7108,0;4.7285,2.3981,0;11.2294,15.0665,0;10.4646,14.4222,0;9.6999,13.7779,0;8.9351,13.1337,0;8.1703,12.4894,0;7.4055,11.8451,0;6.6408,11.2008,0;5.876,10.5565,0;5.1112,9.9122,0;4.3464,9.2679,0;3.5816,8.6236,0;2.8169,7.9793,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;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;1.1668,5.2816,0;-1.1275,3.3488,0;2.0521,7.335,0;-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;13.9664,18.0261,0;14.6107,17.2613,0;14.6709,17.9659,0;5.8932,-1.2847,0;6.0688,-2.2692,0;6.279,-.2184,0;7.0437,.4259,0;3.178,5.0146,0;2.4132,4.3703,0;4.0999,-2.6204,0;3.9243,-1.6359,0;13.8459,16.617,0;13.2016,17.3818,0;4.9087,-1.4603,0;5.0843,-2.4448,0;5.6347,.5464,0;6.3994,1.1907,0;3.8223,4.2498,0;3.0575,3.6055,0;13.0811,15.9727,0;12.4368,16.7375,0;4.9904,1.3112,0;5.7551,1.9555,0;4.4666,3.485,0;3.7018,2.8407,0;12.3163,15.3284,0;11.6721,16.0932,0;4.3461,2.076,0;5.1108,2.7203,0;11.5516,14.6841,0;10.9073,15.4489,0;10.7868,14.0398,0;10.1425,14.8046,0;10.022,13.3956,0;9.3777,14.1603,0;9.2572,12.7513,0;8.6129,13.516,0;8.4925,12.107,0;7.8482,12.8717,0;7.7277,11.4627,0;7.0834,12.2275,0;6.9629,10.8184,0;6.3186,11.5832,0;6.1981,10.1741,0;5.5538,10.9389,0;5.4333,9.5298,0;4.7891,10.2946,0;4.6686,8.8855,0;4.0243,9.6503,0;3.9038,8.2412,0;3.2595,9.006,0;3.139,7.5969,0;2.4947,8.3617,0;.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	ChEBI184903_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184903_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184903_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184903_s0.sdf