CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187076_s0 (101524)

Formula C₃₈H₇₃O₁₂P

MW 752.96

InChIKey QZZCOUPLXWEJPV-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 124

Number_Heavy_Atoms 51

Number_Rings 1

Number_Bonds 124

Rotat_Bonds 40

Unbranched_Chain 18

Chiral_Centers 5

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 8.38

logP 7.151

PSA 202.25

MR 202.366

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -703.69227

PM7_Total_Energy_ev -9377.71965

PM7_Electronic_Energy_ev -120740.18056

PM7_Dipole_Debye 5.77966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.465

PM7_LUMO_Energy_ev -0.353

PM7_COSMO_Area_square_ang 683.11

PM7_COSMO_Volue_cubic_ang 1033.15

PM7_Electron_Affinity_ev 0.353

PM7_Ionization_Energy_ev 9.465

PM7_Energy_Gap_ev 9.112

PM7_Global_Hardness_ev 4.556

PM7_Global_Softness_ev 0.21949078138718173

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -1.139

PM7_Electrophilicity_ev 2.6446752633889377

OPENEYE_Name [(1~{R})-1-[[(~{Z})-hexadec-1-enoxy]methyl]-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] tridecanoate

SMILES C(=COCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCC)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCCC)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/C38H73O12P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-47-29-31(49-32(39)27-25-23-21-19-14-12-10-8-6-4-2)30-48-51(45,46)50-38-36(43)34(41)33(40)35(42)37(38)44/h26,28,31,33-38,40-44H,3-25,27,29-30H2,1-2H3,(H,45,46)/f/h45H

InChI_3D 1S/C38H73O12P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-47-29-31(49-32(39)27-25-23-21-19-14-12-10-8-6-4-2)30-48-51(45,46)50-38-36(43)34(41)33(40)35(42)37(38)44/h26,28,31,33-38,40-44H,3-25,27,29-30H2,1-2H3,(H,45,46)/b28-26-/t31-,33-,34-,35+,36+,37-,38-/m1/s1

AuxInfo 1/1/N:11,10,15,14,19,18,23,22,27,26,31,30,34,33,35,32,28,24,29,20,25,16,21,12,17,1,13,2,36,37,38,3,4,5,6,7,8,9,39,41,42,43,44,45,40,46,47,50,48,49,51/E:(34,35)(36,37)(41,42)(43,44)(45,46)/F:11,10,15,14,19,18,23,22,27,26,31,30,34,33,35,32,28,24,29,20,25,16,21,12,17,1,13,2,36,37,38,3,4,5,6,7,8,9,39,41,42,43,44,45,46,40,47,50,48,49,51/E:(34,35)(36,37)(41,42)(43,44)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;;s1;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;s31;s32s34;;;s36s37;d3;;s4;s5;s6;s7;s8;;s2s36;s3s38;s9;s37;d40s46s49s50;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;s41;s42;s43;s44;s45;s46;/rC:3.1245,8.3902,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.9116,-3.5708,0;16.2896,3.6278,0;4.0649,8.05,0;3.2788,4.1189,0;2.6764,-2.9265,0;15.3492,3.968,0;5.0052,7.7098,0;3.9231,3.3541,0;3.4412,-2.2822,0;14.4089,4.3081,0;5.9456,7.3697,0;4.5674,2.5893,0;4.2059,-1.6379,0;13.4685,4.6483,0;6.886,7.0295,0;5.2117,1.8245,0;4.9707,-.9936,0;12.5281,4.9885,0;7.8263,6.6893,0;5.856,1.0598,0;5.7355,-.3493,0;11.5878,5.3286,0;8.7667,6.3492,0;6.5003,.295,0;10.6474,5.6688,0;9.707,6.009,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;3.0367,8.8824,0;1.8895,7.916,0;-.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;1.5894,-3.1884,0;2.2337,-3.9532,0;1.5292,-3.8929,0;16.1195,3.1576,0;16.4597,4.098,0;16.7598,3.4577,0;3.8948,7.5798,0;4.2349,8.5202,0;3.6612,4.441,0;2.8964,3.7967,0;2.9985,-3.3089,0;2.3542,-2.5441,0;15.5193,4.4381,0;15.1791,3.4978,0;4.8351,7.2397,0;5.1753,8.18,0;4.3055,3.6762,0;3.5407,3.0319,0;3.7633,-2.6646,0;3.119,-1.8998,0;14.579,4.7783,0;14.2388,3.838,0;5.7755,6.8995,0;6.1157,7.8399,0;4.9498,2.9115,0;4.185,2.2672,0;3.8838,-1.2555,0;4.5281,-2.0203,0;13.6386,5.1185,0;13.2984,4.1781,0;6.7159,6.5593,0;7.056,7.4997,0;5.5941,2.1467,0;4.8293,1.5024,0;4.6486,-.6112,0;5.2929,-1.376,0;12.6982,5.4587,0;12.3581,4.5183,0;7.6562,6.2191,0;7.9964,7.1595,0;6.2384,1.3819,0;5.4736,.7376,0;5.4133,.0331,0;6.0576,-.7317,0;11.7579,5.7988,0;11.4177,4.8585,0;8.5966,5.879,0;8.9368,6.8193,0;6.8224,-.0874,0;6.8827,.6171,0;10.8175,6.139,0;10.4773,5.1986,0;9.537,5.5388,0;9.8771,6.4792,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;

Duplicates ChEBI187076_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187076_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187076_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187076_s0.sdf

Formula	C₃₈H₇₃O₁₂P
MW	752.96
InChIKey	QZZCOUPLXWEJPV-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	124
Number_Heavy_Atoms	51
Number_Rings	1
Number_Bonds	124
Rotat_Bonds	40
Unbranched_Chain	18
Chiral_Centers	5
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	8.38
logP	7.151
PSA	202.25
MR	202.366
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-703.69227
PM7_Total_Energy_ev	-9377.71965
PM7_Electronic_Energy_ev	-120740.18056
PM7_Dipole_Debye	5.77966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.465
PM7_LUMO_Energy_ev	-0.353
PM7_COSMO_Area_square_ang	683.11
PM7_COSMO_Volue_cubic_ang	1033.15
PM7_Electron_Affinity_ev	0.353
PM7_Ionization_Energy_ev	9.465
PM7_Energy_Gap_ev	9.112
PM7_Global_Hardness_ev	4.556
PM7_Global_Softness_ev	0.21949078138718173
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-1.139
PM7_Electrophilicity_ev	2.6446752633889377
OPENEYE_Name	[(1~{R})-1-[[(~{Z})-hexadec-1-enoxy]methyl]-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] tridecanoate
SMILES	C(=COCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCC)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@@H](OC(=O)CCCCCCCCCCCC)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/C38H73O12P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-47-29-31(49-32(39)27-25-23-21-19-14-12-10-8-6-4-2)30-48-51(45,46)50-38-36(43)34(41)33(40)35(42)37(38)44/h26,28,31,33-38,40-44H,3-25,27,29-30H2,1-2H3,(H,45,46)/f/h45H
InChI_3D	1S/C38H73O12P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-47-29-31(49-32(39)27-25-23-21-19-14-12-10-8-6-4-2)30-48-51(45,46)50-38-36(43)34(41)33(40)35(42)37(38)44/h26,28,31,33-38,40-44H,3-25,27,29-30H2,1-2H3,(H,45,46)/b28-26-/t31-,33-,34-,35+,36+,37-,38-/m1/s1
AuxInfo	1/1/N:11,10,15,14,19,18,23,22,27,26,31,30,34,33,35,32,28,24,29,20,25,16,21,12,17,1,13,2,36,37,38,3,4,5,6,7,8,9,39,41,42,43,44,45,40,46,47,50,48,49,51/E:(34,35)(36,37)(41,42)(43,44)(45,46)/F:11,10,15,14,19,18,23,22,27,26,31,30,34,33,35,32,28,24,29,20,25,16,21,12,17,1,13,2,36,37,38,3,4,5,6,7,8,9,39,41,42,43,44,45,46,40,47,50,48,49,51/E:(34,35)(36,37)(41,42)(43,44)/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;s4;s4;s5;s6;s7s8;;;s1;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29s30;s31;s32s34;;;s36s37;d3;;s4;s5;s6;s7;s8;;s2s36;s3s38;s9;s37;d40s46s49s50;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;s41;s42;s43;s44;s45;s46;/rC:3.1245,8.3902,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.9116,-3.5708,0;16.2896,3.6278,0;4.0649,8.05,0;3.2788,4.1189,0;2.6764,-2.9265,0;15.3492,3.968,0;5.0052,7.7098,0;3.9231,3.3541,0;3.4412,-2.2822,0;14.4089,4.3081,0;5.9456,7.3697,0;4.5674,2.5893,0;4.2059,-1.6379,0;13.4685,4.6483,0;6.886,7.0295,0;5.2117,1.8245,0;4.9707,-.9936,0;12.5281,4.9885,0;7.8263,6.6893,0;5.856,1.0598,0;5.7355,-.3493,0;11.5878,5.3286,0;8.7667,6.3492,0;6.5003,.295,0;10.6474,5.6688,0;9.707,6.009,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;3.0367,8.8824,0;1.8895,7.916,0;-.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;1.5894,-3.1884,0;2.2337,-3.9532,0;1.5292,-3.8929,0;16.1195,3.1576,0;16.4597,4.098,0;16.7598,3.4577,0;3.8948,7.5798,0;4.2349,8.5202,0;3.6612,4.441,0;2.8964,3.7967,0;2.9985,-3.3089,0;2.3542,-2.5441,0;15.5193,4.4381,0;15.1791,3.4978,0;4.8351,7.2397,0;5.1753,8.18,0;4.3055,3.6762,0;3.5407,3.0319,0;3.7633,-2.6646,0;3.119,-1.8998,0;14.579,4.7783,0;14.2388,3.838,0;5.7755,6.8995,0;6.1157,7.8399,0;4.9498,2.9115,0;4.185,2.2672,0;3.8838,-1.2555,0;4.5281,-2.0203,0;13.6386,5.1185,0;13.2984,4.1781,0;6.7159,6.5593,0;7.056,7.4997,0;5.5941,2.1467,0;4.8293,1.5024,0;4.6486,-.6112,0;5.2929,-1.376,0;12.6982,5.4587,0;12.3581,4.5183,0;7.6562,6.2191,0;7.9964,7.1595,0;6.2384,1.3819,0;5.4736,.7376,0;5.4133,.0331,0;6.0576,-.7317,0;11.7579,5.7988,0;11.4177,4.8585,0;8.5966,5.879,0;8.9368,6.8193,0;6.8224,-.0874,0;6.8827,.6171,0;10.8175,6.139,0;10.4773,5.1986,0;9.537,5.5388,0;9.8771,6.4792,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
Duplicates	ChEBI187076_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187076_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187076_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187076_s0.sdf