CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186194_s0_p0 (100742)

Formula C₃₂H₅₅O₁₅P

MW 710.75

InChIKey FZKZEOQHTJPIQC-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 48

Number_Rings 1

Number_Bonds 103

Rotat_Bonds 35

Unbranched_Chain 15

Chiral_Centers 5

ONatoms 15

HB_Donor 6

HB_Acceptor 11

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.93

logP 2.3474

PSA 253.46

MR 174.124

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -765.45906

PM7_Total_Energy_ev -9282.43057

PM7_Electronic_Energy_ev -110602.69917

PM7_Dipole_Debye 4.39763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.281

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 584.18

PM7_COSMO_Volue_cubic_ang 892.64

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 10.281

PM7_Energy_Gap_ev 9.091

PM7_Global_Hardness_ev 4.5455

PM7_Global_Softness_ev 0.21999780002199978

PM7_Chemical_Potential_ev -5.7355

PM7_Electronigativity_ev 5.7355

PM7_Back_Donation_Energy_ev -1.136375

PM7_Electrophilicity_ev 3.618519442305577

OPENEYE_Name [(2~{R})-2-[(~{E})-4,7-dioxohept-5-enoyl]oxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] hexadecanoate

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

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)/C=C/C=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/C32H55O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(35)44-21-24(46-26(36)19-18-23(34)16-15-20-33)22-45-48(42,43)47-32-30(40)28(38)27(37)29(39)31(32)41/h15-16,20,24,27-32,37-41H,2-14,17-19,21-22H2,1H3,(H,42,43)/f/h42H

InChI_3D 1S/C32H55O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(35)44-21-24(46-26(36)19-18-23(34)16-15-20-33)22-45-48(42,43)47-32-30(40)28(38)27(37)29(39)31(32)41/h15-16,20,24,27-32,37-41H,2-14,17-19,21-22H2,1H3,(H,42,43)/b16-15+/t24-,27-,28-,29+,30+,31-,32-/m1/s1

AuxInfo 1/1/N:13,17,19,21,23,25,27,29,28,26,24,22,20,18,1,2,15,14,16,3,30,31,4,32,5,6,7,8,9,10,11,12,33,34,35,36,38,39,40,41,42,37,43,44,47,45,46,48/E:(28,29)(30,31)(38,39)(40,41)(42,43)/F:13,17,19,21,23,25,27,29,28,26,24,22,20,18,1,2,15,14,16,3,30,31,4,32,5,6,7,8,9,10,11,12,33,34,35,36,38,39,40,41,42,43,37,44,47,45,46,48/E:(28,29)(30,31)(38,39)(40,41)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s7;s7;s8;s9;s10s11;;s4;s5;s6s14;s13;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s28;;;s30s31;d3;d4;d5;d6;;s7;s8;s9;s10;s11;;s5s30;s6s32;s12;s31;d37s43s46s47;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;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;s38;s39;s40;s41;s42;s43;/rC:5.7129,2.5737,0;5.0686,3.3385,0;6.6974,2.7493,0;4.0842,3.1629,0;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;3.4399,3.9277,0;2.6413,8.9638,0;2.7956,4.6924,0;12.5834,17.3396,0;3.4061,9.6081,0;11.8186,16.6953,0;4.1708,10.2524,0;11.0538,16.051,0;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;7.0376,3.6896,0;3.744,2.2225,0;.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;5.5428,2.1035,0;5.2387,3.8087,0;7.0195,2.3669,0;-.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;3.0575,3.6055,0;3.8223,4.2498,0;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;3.0839,9.9904,0;3.7282,9.2257,0;12.1408,16.3129,0;11.4965,17.0777,0;3.8487,10.6347,0;4.493,9.87,0;11.376,15.6686,0;10.7317,16.4334,0;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;.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 ChEBI186194_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186194_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186194_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186194_s0_p0.sdf

Formula	C₃₂H₅₅O₁₅P
MW	710.75
InChIKey	FZKZEOQHTJPIQC-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	48
Number_Rings	1
Number_Bonds	103
Rotat_Bonds	35
Unbranched_Chain	15
Chiral_Centers	5
ONatoms	15
HB_Donor	6
HB_Acceptor	11
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.93
logP	2.3474
PSA	253.46
MR	174.124
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-765.45906
PM7_Total_Energy_ev	-9282.43057
PM7_Electronic_Energy_ev	-110602.69917
PM7_Dipole_Debye	4.39763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.281
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	584.18
PM7_COSMO_Volue_cubic_ang	892.64
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	10.281
PM7_Energy_Gap_ev	9.091
PM7_Global_Hardness_ev	4.5455
PM7_Global_Softness_ev	0.21999780002199978
PM7_Chemical_Potential_ev	-5.7355
PM7_Electronigativity_ev	5.7355
PM7_Back_Donation_Energy_ev	-1.136375
PM7_Electrophilicity_ev	3.618519442305577
OPENEYE_Name	[(2~{R})-2-[(~{E})-4,7-dioxohept-5-enoyl]oxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] hexadecanoate
SMILES	C(=CC(=O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC(=O)/C=C/C=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/C32H55O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(35)44-21-24(46-26(36)19-18-23(34)16-15-20-33)22-45-48(42,43)47-32-30(40)28(38)27(37)29(39)31(32)41/h15-16,20,24,27-32,37-41H,2-14,17-19,21-22H2,1H3,(H,42,43)/f/h42H
InChI_3D	1S/C32H55O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25(35)44-21-24(46-26(36)19-18-23(34)16-15-20-33)22-45-48(42,43)47-32-30(40)28(38)27(37)29(39)31(32)41/h15-16,20,24,27-32,37-41H,2-14,17-19,21-22H2,1H3,(H,42,43)/b16-15+/t24-,27-,28-,29+,30+,31-,32-/m1/s1
AuxInfo	1/1/N:13,17,19,21,23,25,27,29,28,26,24,22,20,18,1,2,15,14,16,3,30,31,4,32,5,6,7,8,9,10,11,12,33,34,35,36,38,39,40,41,42,37,43,44,47,45,46,48/E:(28,29)(30,31)(38,39)(40,41)(42,43)/F:13,17,19,21,23,25,27,29,28,26,24,22,20,18,1,2,15,14,16,3,30,31,4,32,5,6,7,8,9,10,11,12,33,34,35,36,38,39,40,41,42,43,37,44,47,45,46,48/E:(28,29)(30,31)(38,39)(40,41)/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;s7;s7;s8;s9;s10s11;;s4;s5;s6s14;s13;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27s28;;;s30s31;d3;d4;d5;d6;;s7;s8;s9;s10;s11;;s5s30;s6s32;s12;s31;d37s43s46s47;s1;s2;s3;s7;s8;s9;s10;s11;s12;s13;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;s38;s39;s40;s41;s42;s43;/rC:5.7129,2.5737,0;5.0686,3.3385,0;6.6974,2.7493,0;4.0842,3.1629,0;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;3.4399,3.9277,0;2.6413,8.9638,0;2.7956,4.6924,0;12.5834,17.3396,0;3.4061,9.6081,0;11.8186,16.6953,0;4.1708,10.2524,0;11.0538,16.051,0;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;7.0376,3.6896,0;3.744,2.2225,0;.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;5.5428,2.1035,0;5.2387,3.8087,0;7.0195,2.3669,0;-.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;3.0575,3.6055,0;3.8223,4.2498,0;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;3.0839,9.9904,0;3.7282,9.2257,0;12.1408,16.3129,0;11.4965,17.0777,0;3.8487,10.6347,0;4.493,9.87,0;11.376,15.6686,0;10.7317,16.4334,0;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;.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	ChEBI186194_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186194_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186194_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186194_s0_p0.sdf