CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190211_s0 (104307)

Formula C₃₉H₇₅O₁₃P

MW 782.99

InChIKey UMIAPNWODRNDTA-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 53

Number_Rings 1

Number_Bonds 128

Rotat_Bonds 42

Unbranched_Chain 15

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 8.88

logP 6.9441

PSA 219.32

MR 207.847

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -777.99915

PM7_Total_Energy_ev -9824.14241

PM7_Electronic_Energy_ev -127360.75468

PM7_Dipole_Debye 6.122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.935

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 702.06

PM7_COSMO_Volue_cubic_ang 1069.26

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 9.935

PM7_Energy_Gap_ev 9.532

PM7_Global_Hardness_ev 4.766

PM7_Global_Softness_ev 0.209819555182543

PM7_Chemical_Potential_ev -5.169

PM7_Electronigativity_ev 5.169

PM7_Back_Donation_Energy_ev -1.1915

PM7_Electrophilicity_ev 2.8030382920688206

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

SMILES C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)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/C39H75O13P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-20-17-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h31,34-39,42-46H,3-30H2,1-2H3,(H,47,48)/f/h47H

InChI_3D 1S/C39H75O13P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-20-17-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h31,34-39,42-46H,3-30H2,1-2H3,(H,47,48)/t31-,34-,35-,36+,37+,38-,39-/m1/s1

AuxInfo 1/1/N:10,9,14,13,18,17,22,21,26,25,30,29,34,33,36,35,32,31,27,28,23,24,19,20,15,16,11,12,37,38,39,1,2,3,4,5,6,7,8,40,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)(47,48)/F:10,9,14,13,18,17,22,21,26,25,30,29,34,33,36,35,32,31,27,28,23,24,19,20,15,16,11,12,37,38,39,1,2,3,4,5,6,7,8,40,41,43,44,45,46,47,48,42,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s32;s30;s31;s34s35;;;s37s38;d1;d2;;s3;s4;s5;s6;s7;;s1s37;s2s39;s8;s38;d42s48s51s52;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s43;s44;s45;s46;s47;s48;/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;10.5271,-4.4849,0;13.3482,17.9839,0;2.6413,8.9638,0;2.7956,4.6924,0;9.8828,-3.7201,0;12.5834,17.3396,0;3.4061,9.6081,0;3.4399,3.9277,0;9.2385,-2.9553,0;11.8186,16.6953,0;4.1708,10.2524,0;4.0842,3.1629,0;8.5942,-2.1906,0;11.0538,16.051,0;4.9356,10.8966,0;4.7285,2.3981,0;7.9499,-1.4258,0;10.2891,15.4067,0;5.7004,11.5409,0;5.3728,1.6333,0;7.3056,-.661,0;9.5243,14.7624,0;6.4652,12.1852,0;6.017,.8686,0;6.6613,.1038,0;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;.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;10.1447,-4.807,0;10.9095,-4.1627,0;10.8493,-4.8673,0;13.026,18.3663,0;13.6703,17.6015,0;13.7306,18.306,0;2.3191,9.3462,0;2.9634,8.5814,0;2.4132,4.3703,0;3.178,5.0146,0;10.2652,-3.398,0;9.5004,-4.0423,0;12.9056,16.9572,0;12.2613,17.722,0;3.0839,9.9904,0;3.7282,9.2257,0;3.0575,3.6055,0;3.8223,4.2498,0;9.6209,-2.6332,0;8.8561,-3.2775,0;12.1408,16.3129,0;11.4965,17.0777,0;3.8487,10.6347,0;4.493,9.87,0;3.7018,2.8407,0;4.4666,3.485,0;8.9766,-1.8684,0;8.2118,-2.5127,0;11.376,15.6686,0;10.7317,16.4334,0;4.6135,11.279,0;5.2578,10.5143,0;4.3461,2.076,0;5.1108,2.7203,0;8.3323,-1.1036,0;7.5675,-1.7479,0;10.6112,15.0243,0;9.9669,15.7891,0;5.3782,11.9233,0;6.0225,11.1585,0;4.9904,1.3112,0;5.7551,1.9555,0;7.688,-.3389,0;6.9232,-.9831,0;9.8464,14.38,0;9.2021,15.1448,0;6.143,12.5676,0;6.7873,11.8028,0;5.6347,.5464,0;6.3994,1.1907,0;7.0437,.4259,0;6.279,-.2184,0;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;.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 ChEBI190211_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190211_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190211_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190211_s0.sdf

Formula	C₃₉H₇₅O₁₃P
MW	782.99
InChIKey	UMIAPNWODRNDTA-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	53
Number_Rings	1
Number_Bonds	128
Rotat_Bonds	42
Unbranched_Chain	15
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	8.88
logP	6.9441
PSA	219.32
MR	207.847
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-777.99915
PM7_Total_Energy_ev	-9824.14241
PM7_Electronic_Energy_ev	-127360.75468
PM7_Dipole_Debye	6.122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.935
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	702.06
PM7_COSMO_Volue_cubic_ang	1069.26
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	9.935
PM7_Energy_Gap_ev	9.532
PM7_Global_Hardness_ev	4.766
PM7_Global_Softness_ev	0.209819555182543
PM7_Chemical_Potential_ev	-5.169
PM7_Electronigativity_ev	5.169
PM7_Back_Donation_Energy_ev	-1.1915
PM7_Electrophilicity_ev	2.8030382920688206
OPENEYE_Name	[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-tetradecanoyloxy-propyl] hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)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/C39H75O13P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-20-17-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h31,34-39,42-46H,3-30H2,1-2H3,(H,47,48)/f/h47H
InChI_3D	1S/C39H75O13P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-20-17-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h31,34-39,42-46H,3-30H2,1-2H3,(H,47,48)/t31-,34-,35-,36+,37+,38-,39-/m1/s1
AuxInfo	1/1/N:10,9,14,13,18,17,22,21,26,25,30,29,34,33,36,35,32,31,27,28,23,24,19,20,15,16,11,12,37,38,39,1,2,3,4,5,6,7,8,40,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)(47,48)/F:10,9,14,13,18,17,22,21,26,25,30,29,34,33,36,35,32,31,27,28,23,24,19,20,15,16,11,12,37,38,39,1,2,3,4,5,6,7,8,40,41,43,44,45,46,47,48,42,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)/rA:128cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s32;s30;s31;s34s35;;;s37s38;d1;d2;;s3;s4;s5;s6;s7;;s1s37;s2s39;s8;s38;d42s48s51s52;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s43;s44;s45;s46;s47;s48;/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;10.5271,-4.4849,0;13.3482,17.9839,0;2.6413,8.9638,0;2.7956,4.6924,0;9.8828,-3.7201,0;12.5834,17.3396,0;3.4061,9.6081,0;3.4399,3.9277,0;9.2385,-2.9553,0;11.8186,16.6953,0;4.1708,10.2524,0;4.0842,3.1629,0;8.5942,-2.1906,0;11.0538,16.051,0;4.9356,10.8966,0;4.7285,2.3981,0;7.9499,-1.4258,0;10.2891,15.4067,0;5.7004,11.5409,0;5.3728,1.6333,0;7.3056,-.661,0;9.5243,14.7624,0;6.4652,12.1852,0;6.017,.8686,0;6.6613,.1038,0;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;.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;10.1447,-4.807,0;10.9095,-4.1627,0;10.8493,-4.8673,0;13.026,18.3663,0;13.6703,17.6015,0;13.7306,18.306,0;2.3191,9.3462,0;2.9634,8.5814,0;2.4132,4.3703,0;3.178,5.0146,0;10.2652,-3.398,0;9.5004,-4.0423,0;12.9056,16.9572,0;12.2613,17.722,0;3.0839,9.9904,0;3.7282,9.2257,0;3.0575,3.6055,0;3.8223,4.2498,0;9.6209,-2.6332,0;8.8561,-3.2775,0;12.1408,16.3129,0;11.4965,17.0777,0;3.8487,10.6347,0;4.493,9.87,0;3.7018,2.8407,0;4.4666,3.485,0;8.9766,-1.8684,0;8.2118,-2.5127,0;11.376,15.6686,0;10.7317,16.4334,0;4.6135,11.279,0;5.2578,10.5143,0;4.3461,2.076,0;5.1108,2.7203,0;8.3323,-1.1036,0;7.5675,-1.7479,0;10.6112,15.0243,0;9.9669,15.7891,0;5.3782,11.9233,0;6.0225,11.1585,0;4.9904,1.3112,0;5.7551,1.9555,0;7.688,-.3389,0;6.9232,-.9831,0;9.8464,14.38,0;9.2021,15.1448,0;6.143,12.5676,0;6.7873,11.8028,0;5.6347,.5464,0;6.3994,1.1907,0;7.0437,.4259,0;6.279,-.2184,0;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;.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	ChEBI190211_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190211_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190211_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190211_s0.sdf