CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183831_s0 (98599)

Formula C₂₁H₄₀O₁₆P₂

MW 610.48

InChIKey WBILLVRTQSQUNM-HUHUVBGUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 39

Number_Rings 1

Number_Bonds 79

Rotat_Bonds 27

Unbranched_Chain 5

Chiral_Centers 7

ONatoms 16

HB_Donor 7

HB_Acceptor 11

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 16

Lipinski_Violations 3

XLogP3 0

XLogP -0.36

logP 0.0393

PSA 275.66

MR 132.232

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -887.04402

PM7_Total_Energy_ev -8203.0237

PM7_Electronic_Energy_ev -84247.64912

PM7_Dipole_Debye 6.28744

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.78

PM7_LUMO_Energy_ev -0.506

PM7_COSMO_Area_square_ang 499.56

PM7_COSMO_Volue_cubic_ang 686.56

PM7_Electron_Affinity_ev 0.506

PM7_Ionization_Energy_ev 9.78

PM7_Energy_Gap_ev 9.274

PM7_Global_Hardness_ev 4.637

PM7_Global_Softness_ev 0.21565667457407806

PM7_Chemical_Potential_ev -5.143

PM7_Electronigativity_ev 5.143

PM7_Back_Donation_Energy_ev -1.15925

PM7_Electrophilicity_ev 2.8521079361656243

OPENEYE_Name [(2~{S})-2-hexanoyloxy-3-[hydroxy-[(1~{R},2~{S},3~{S},4~{R},5~{S},6~{R})-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexoxy]phosphoryl]oxy-propyl] hexanoate

SMILES C(=O)(CCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCC

Canonical_SMILES CCCCCC(=O)O[C@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)COC(=O)CCCCC

InChI 1/C21H40O16P2/c1-3-5-7-9-14(22)33-11-13(35-15(23)10-8-6-4-2)12-34-39(31,32)37-21-18(26)16(24)17(25)20(19(21)27)36-38(28,29)30/h13,16-21,24-27H,3-12H2,1-2H3,(H,31,32)(H2,28,29,30)/f/h28-29,31H

InChI_3D 1S/C21H40O16P2/c1-3-5-7-9-14(22)33-11-13(35-15(23)10-8-6-4-2)12-34-39(31,32)37-21-18(26)16(24)17(25)20(19(21)27)36-38(28,29)30/h13,16-21,24-27H,3-12H2,1-2H3,(H,31,32)(H2,28,29,30)/t13-,16-,17+,18-,19+,20-,21+/m0/s1

AuxInfo 1/1/N:9,10,13,14,17,18,15,16,11,12,19,20,21,1,2,3,4,5,6,7,8,22,23,26,27,28,29,24,30,31,25,32,33,37,34,35,36,38,39/E:(28,29,30)(31,32)/F:9,10,13,14,17,18,15,16,11,12,19,20,21,1,2,3,4,5,6,7,8,22,23,26,27,28,29,30,31,24,32,25,33,37,34,35,36,38,39/E:(28,29)/rA:79cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;;;s1;s2;s9;s10;s11;s12;s13s15;s14s16;;;s19s20;d1;d2;;;s3;s4;s5;s6;;;;s1s19;s2s21;s7;s8;s20;d24s30s31s35;d25s32s36s37;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;s26;s27;s28;s29;s30;s31;s32;/rC:1.8765,8.3195,0;2.1513,5.4572,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.2185,5.9047,0;5.3728,1.6333,0;2.6413,8.9638,0;2.7956,4.6924,0;4.5742,6.6694,0;4.7285,2.3981,0;3.2856,8.199,0;3.4399,3.9277,0;3.9299,7.4342,0;4.0842,3.1629,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;3.8224,1.0156,0;-2.5366,3.4692,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;3.0101,-.1421,0;2.6648,1.8279,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;1.8525,.6702,0;-1.1275,3.3488,0;-1.007,4.7578,0;2.8375,.8429,0;-1.7718,4.1135,0;-1.36,.5838,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;4.8361,5.5825,0;5.6008,6.2268,0;5.5406,5.5223,0;5.7551,1.9555,0;4.9904,1.3112,0;5.6949,1.2509,0;3.0237,9.2859,0;2.3191,9.3462,0;2.4132,4.3703,0;3.178,5.0146,0;4.9565,6.9916,0;4.1918,6.3473,0;4.3461,2.076,0;5.1108,2.7203,0;2.9032,7.8768,0;3.668,8.5211,0;3.8223,4.2498,0;3.0575,3.6055,0;4.3123,7.7564,0;3.5475,7.1121,0;3.7018,2.8407,0;4.4666,3.485,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.1526,3.5291,0;3.4798,-.3135,0;2.1951,1.9993,0;-2.9083,4.7905,0;

Duplicates ChEBI183831_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183831_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183831_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183831_s0.sdf

Formula	C₂₁H₄₀O₁₆P₂
MW	610.48
InChIKey	WBILLVRTQSQUNM-HUHUVBGUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	39
Number_Rings	1
Number_Bonds	79
Rotat_Bonds	27
Unbranched_Chain	5
Chiral_Centers	7
ONatoms	16
HB_Donor	7
HB_Acceptor	11
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	16
Lipinski_Violations	3
XLogP3	0
XLogP	-0.36
logP	0.0393
PSA	275.66
MR	132.232
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-887.04402
PM7_Total_Energy_ev	-8203.0237
PM7_Electronic_Energy_ev	-84247.64912
PM7_Dipole_Debye	6.28744
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.78
PM7_LUMO_Energy_ev	-0.506
PM7_COSMO_Area_square_ang	499.56
PM7_COSMO_Volue_cubic_ang	686.56
PM7_Electron_Affinity_ev	0.506
PM7_Ionization_Energy_ev	9.78
PM7_Energy_Gap_ev	9.274
PM7_Global_Hardness_ev	4.637
PM7_Global_Softness_ev	0.21565667457407806
PM7_Chemical_Potential_ev	-5.143
PM7_Electronigativity_ev	5.143
PM7_Back_Donation_Energy_ev	-1.15925
PM7_Electrophilicity_ev	2.8521079361656243
OPENEYE_Name	[(2~{S})-2-hexanoyloxy-3-[hydroxy-[(1~{R},2~{S},3~{S},4~{R},5~{S},6~{R})-2,3,4,6-tetrahydroxy-5-phosphonooxy-cyclohexoxy]phosphoryl]oxy-propyl] hexanoate
SMILES	C(=O)(CCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCC
Canonical_SMILES	CCCCCC(=O)O[C@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)COC(=O)CCCCC
InChI	1/C21H40O16P2/c1-3-5-7-9-14(22)33-11-13(35-15(23)10-8-6-4-2)12-34-39(31,32)37-21-18(26)16(24)17(25)20(19(21)27)36-38(28,29)30/h13,16-21,24-27H,3-12H2,1-2H3,(H,31,32)(H2,28,29,30)/f/h28-29,31H
InChI_3D	1S/C21H40O16P2/c1-3-5-7-9-14(22)33-11-13(35-15(23)10-8-6-4-2)12-34-39(31,32)37-21-18(26)16(24)17(25)20(19(21)27)36-38(28,29)30/h13,16-21,24-27H,3-12H2,1-2H3,(H,31,32)(H2,28,29,30)/t13-,16-,17+,18-,19+,20-,21+/m0/s1
AuxInfo	1/1/N:9,10,13,14,17,18,15,16,11,12,19,20,21,1,2,3,4,5,6,7,8,22,23,26,27,28,29,24,30,31,25,32,33,37,34,35,36,38,39/E:(28,29,30)(31,32)/F:9,10,13,14,17,18,15,16,11,12,19,20,21,1,2,3,4,5,6,7,8,22,23,26,27,28,29,30,31,24,32,25,33,37,34,35,36,38,39/E:(28,29)/rA:79cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;;s4s6;s5s6;;;s1;s2;s9;s10;s11;s12;s13s15;s14s16;;;s19s20;d1;d2;;;s3;s4;s5;s6;;;;s1s19;s2s21;s7;s8;s20;d24s30s31s35;d25s32s36s37;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;s26;s27;s28;s29;s30;s31;s32;/rC:1.8765,8.3195,0;2.1513,5.4572,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;5.2185,5.9047,0;5.3728,1.6333,0;2.6413,8.9638,0;2.7956,4.6924,0;4.5742,6.6694,0;4.7285,2.3981,0;3.2856,8.199,0;3.4399,3.9277,0;3.9299,7.4342,0;4.0842,3.1629,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;3.8224,1.0156,0;-2.5366,3.4692,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;-2.5903,1.1954,0;1.4725,3.1448,0;3.0101,-.1421,0;2.6648,1.8279,0;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;1.8525,.6702,0;-1.1275,3.3488,0;-1.007,4.7578,0;2.8375,.8429,0;-1.7718,4.1135,0;-1.36,.5838,0;-.321,-.3833,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.0376,.0273,0;.3221,2.3928,0;4.8361,5.5825,0;5.6008,6.2268,0;5.5406,5.5223,0;5.7551,1.9555,0;4.9904,1.3112,0;5.6949,1.2509,0;3.0237,9.2859,0;2.3191,9.3462,0;2.4132,4.3703,0;3.178,5.0146,0;4.9565,6.9916,0;4.1918,6.3473,0;4.3461,2.076,0;5.1108,2.7203,0;2.9032,7.8768,0;3.668,8.5211,0;3.8223,4.2498,0;3.0575,3.6055,0;4.3123,7.7564,0;3.5475,7.1121,0;3.7018,2.8407,0;4.4666,3.485,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;-1.9551,-1.2359,0;.9521,-1.8113,0;-2.9125,1.5778,0;1.1526,3.5291,0;3.4798,-.3135,0;2.1951,1.9993,0;-2.9083,4.7905,0;
Duplicates	ChEBI183831_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183831_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183831_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183750-0000183999/ChEBI183831_s0.sdf