CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186194_s0_p7 (100743)

Formula C₃₂H₅₄O₁₅P

MW 709.74

InChIKey FZKZEOQHTJPIQC-LWXOLTQWNA-M

Entry_Date 2023-11-01

Net_Charge -1

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 5

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 2.27

logP 2.3474

PSA 253.46

MR 174.124

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -832.04689

PM7_Total_Energy_ev -9271.85548

PM7_Electronic_Energy_ev -110061.17688

PM7_Dipole_Debye 10.07579

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.524

PM7_LUMO_Energy_ev 1.31

PM7_COSMO_Area_square_ang 586.05

PM7_COSMO_Volue_cubic_ang 872.27

PM7_Electron_Affinity_ev -1.31

PM7_Ionization_Energy_ev 6.524

PM7_Energy_Gap_ev 7.834

PM7_Global_Hardness_ev 3.917

PM7_Global_Softness_ev 0.2552974214960429

PM7_Chemical_Potential_ev -2.607

PM7_Electronigativity_ev 2.607

PM7_Back_Donation_Energy_ev -0.97925

PM7_Electrophilicity_ev 0.8675579525146796

OPENEYE_Name [(2~{R})-2-[(~{E})-4,7-dioxohept-5-enoyl]oxy-3-hexadecanoyloxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

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)/p-1/fC32H54O15P/q-1

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:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.232,11.5983,0;-.9967,10.954,0;-.4076,12.5827,0;-.8212,9.9695,0;-5.9777,7.7618,0;-3.1155,8.0366,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-15.6421,19.2335,0;-1.5859,9.3252,0;-6.622,8.5266,0;-2.3507,8.6809,0;-14.9978,18.4688,0;-7.2663,9.2914,0;-14.3535,17.704,0;-7.9106,10.0562,0;-13.7093,16.9392,0;-8.5549,10.821,0;-13.065,16.1744,0;-9.1992,11.5857,0;-12.4207,15.4096,0;-9.8435,12.3505,0;-11.7764,14.6449,0;-10.4878,13.1153,0;-11.1321,13.8801,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-1.3479,12.9229,0;.1192,9.6293,0;-6.3179,6.8215,0;-4.0559,8.3768,0;-1.007,4.7578,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;-4.9933,7.9374,0;-2.9399,7.0522,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;.2382,11.4282,0;-1.4669,11.1241,0;-.0252,12.9049,0;-.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;-16.0245,18.9114,0;-15.2597,19.5557,0;-15.9643,19.6159,0;-1.2638,8.9428,0;-1.9081,9.7076,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-2.6729,9.0633,0;-2.0286,8.2985,0;-14.6155,18.7909,0;-15.3802,18.1466,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-13.9712,18.0261,0;-14.7359,17.3818,0;-8.293,9.734,0;-7.5282,10.3783,0;-13.3269,17.2613,0;-14.0916,16.617,0;-8.9373,10.4988,0;-8.1725,11.1431,0;-12.6826,16.4966,0;-13.4473,15.8523,0;-9.5816,11.2636,0;-8.8168,11.9079,0;-12.0383,15.7318,0;-12.8031,15.0875,0;-10.2259,12.0284,0;-9.4611,12.6727,0;-11.394,14.967,0;-12.1588,14.3227,0;-10.8702,12.7932,0;-10.1054,13.4374,0;-10.7497,14.2022,0;-11.5145,13.5579,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.0871,6.0857,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;

Duplicates ChEBI186194_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186194_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186194_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186194_s0_p7.sdf

Formula	C₃₂H₅₄O₁₅P
MW	709.74
InChIKey	FZKZEOQHTJPIQC-LWXOLTQWNA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	5
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	2.27
logP	2.3474
PSA	253.46
MR	174.124
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-832.04689
PM7_Total_Energy_ev	-9271.85548
PM7_Electronic_Energy_ev	-110061.17688
PM7_Dipole_Debye	10.07579
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.524
PM7_LUMO_Energy_ev	1.31
PM7_COSMO_Area_square_ang	586.05
PM7_COSMO_Volue_cubic_ang	872.27
PM7_Electron_Affinity_ev	-1.31
PM7_Ionization_Energy_ev	6.524
PM7_Energy_Gap_ev	7.834
PM7_Global_Hardness_ev	3.917
PM7_Global_Softness_ev	0.2552974214960429
PM7_Chemical_Potential_ev	-2.607
PM7_Electronigativity_ev	2.607
PM7_Back_Donation_Energy_ev	-0.97925
PM7_Electrophilicity_ev	0.8675579525146796
OPENEYE_Name	[(2~{R})-2-[(~{E})-4,7-dioxohept-5-enoyl]oxy-3-hexadecanoyloxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
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)/p-1/fC32H54O15P/q-1
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:m/E:m/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:-.232,11.5983,0;-.9967,10.954,0;-.4076,12.5827,0;-.8212,9.9695,0;-5.9777,7.7618,0;-3.1155,8.0366,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-15.6421,19.2335,0;-1.5859,9.3252,0;-6.622,8.5266,0;-2.3507,8.6809,0;-14.9978,18.4688,0;-7.2663,9.2914,0;-14.3535,17.704,0;-7.9106,10.0562,0;-13.7093,16.9392,0;-8.5549,10.821,0;-13.065,16.1744,0;-9.1992,11.5857,0;-12.4207,15.4096,0;-9.8435,12.3505,0;-11.7764,14.6449,0;-10.4878,13.1153,0;-11.1321,13.8801,0;-4.349,7.1727,0;-3.0604,5.6431,0;-3.7047,6.4079,0;-1.3479,12.9229,0;.1192,9.6293,0;-6.3179,6.8215,0;-4.0559,8.3768,0;-1.007,4.7578,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;-4.9933,7.9374,0;-2.9399,7.0522,0;-1.1275,3.3488,0;-2.4161,4.8783,0;-1.7718,4.1135,0;.2382,11.4282,0;-1.4669,11.1241,0;-.0252,12.9049,0;-.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;-16.0245,18.9114,0;-15.2597,19.5557,0;-15.9643,19.6159,0;-1.2638,8.9428,0;-1.9081,9.7076,0;-7.0044,8.2045,0;-6.2396,8.8488,0;-2.6729,9.0633,0;-2.0286,8.2985,0;-14.6155,18.7909,0;-15.3802,18.1466,0;-7.6487,8.9693,0;-6.8839,9.6136,0;-13.9712,18.0261,0;-14.7359,17.3818,0;-8.293,9.734,0;-7.5282,10.3783,0;-13.3269,17.2613,0;-14.0916,16.617,0;-8.9373,10.4988,0;-8.1725,11.1431,0;-12.6826,16.4966,0;-13.4473,15.8523,0;-9.5816,11.2636,0;-8.8168,11.9079,0;-12.0383,15.7318,0;-12.8031,15.0875,0;-10.2259,12.0284,0;-9.4611,12.6727,0;-11.394,14.967,0;-12.1588,14.3227,0;-10.8702,12.7932,0;-10.1054,13.4374,0;-10.7497,14.2022,0;-11.5145,13.5579,0;-4.7314,6.8505,0;-3.9666,7.4948,0;-2.678,5.9652,0;-3.4428,5.321,0;-4.0871,6.0857,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
Duplicates	ChEBI186194_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186194_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186194_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186194_s0_p7.sdf