CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182976_s0 (97864)

Formula C₂₁H₃₉O₁₃P

MW 530.51

InChIKey BYCNULBOTLVAKR-PKRZOPRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 1

Number_Bonds 74

Rotat_Bonds 24

Unbranched_Chain 5

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 3

XLogP3 0

XLogP -0.02

logP -0.0777

PSA 219.32

MR 121.321

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -679.96727

PM7_Total_Energy_ev -7124.90207

PM7_Electronic_Energy_ev -71182.47083

PM7_Dipole_Debye 5.39412

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.113

PM7_LUMO_Energy_ev -0.746

PM7_COSMO_Area_square_ang 445.34

PM7_COSMO_Volue_cubic_ang 648.89

PM7_Electron_Affinity_ev 0.746

PM7_Ionization_Energy_ev 10.113

PM7_Energy_Gap_ev 9.367

PM7_Global_Hardness_ev 4.6835

PM7_Global_Softness_ev 0.2135155332550443

PM7_Chemical_Potential_ev -5.4295

PM7_Electronigativity_ev 5.4295

PM7_Back_Donation_Energy_ev -1.170875

PM7_Electrophilicity_ev 3.147162405252482

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

SMILES C(=O)(CCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)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)O)O)O)COC(=O)CCCCC

InChI 1/C21H39O13P/c1-3-5-7-9-14(22)31-11-13(33-15(23)10-8-6-4-2)12-32-35(29,30)34-21-19(27)17(25)16(24)18(26)20(21)28/h13,16-21,24-28H,3-12H2,1-2H3,(H,29,30)/f/h29H

InChI_3D 1S/C21H39O13P/c1-3-5-7-9-14(22)31-11-13(33-15(23)10-8-6-4-2)12-32-35(29,30)34-21-19(27)17(25)16(24)18(26)20(21)28/h13,16-21,24-28H,3-12H2,1-2H3,(H,29,30)/t13-,16-,17-,18+,19+,20+,21-/m1/s1

AuxInfo 1/1/N:9,10,13,14,17,18,15,16,11,12,19,20,21,1,2,3,4,5,6,7,8,22,23,25,26,27,28,29,24,30,31,34,32,33,35/E:(17,18)(19,20)(25,26)(27,28)(29,30)/F:9,10,13,14,17,18,15,16,11,12,19,20,21,1,2,3,4,5,6,7,8,22,23,25,26,27,28,29,30,24,31,34,32,33,35/E:(17,18)(19,20)(25,26)(27,28)/rA:74cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;s1;s2;s9;s10;s11;s12;s13s15;s14s16;;;s19s20;d1;d2;;s3;s4;s5;s6;s7;;s1s19;s2s21;s8;s20;d24s30s33s34;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;s25;s26;s27;s28;s29;s30;/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;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;-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;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;.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 ChEBI182976_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182976_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182976_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182976_s0.sdf

Formula	C₂₁H₃₉O₁₃P
MW	530.51
InChIKey	BYCNULBOTLVAKR-PKRZOPRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	1
Number_Bonds	74
Rotat_Bonds	24
Unbranched_Chain	5
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	3
XLogP3	0
XLogP	-0.02
logP	-0.0777
PSA	219.32
MR	121.321
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-679.96727
PM7_Total_Energy_ev	-7124.90207
PM7_Electronic_Energy_ev	-71182.47083
PM7_Dipole_Debye	5.39412
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.113
PM7_LUMO_Energy_ev	-0.746
PM7_COSMO_Area_square_ang	445.34
PM7_COSMO_Volue_cubic_ang	648.89
PM7_Electron_Affinity_ev	0.746
PM7_Ionization_Energy_ev	10.113
PM7_Energy_Gap_ev	9.367
PM7_Global_Hardness_ev	4.6835
PM7_Global_Softness_ev	0.2135155332550443
PM7_Chemical_Potential_ev	-5.4295
PM7_Electronigativity_ev	5.4295
PM7_Back_Donation_Energy_ev	-1.170875
PM7_Electrophilicity_ev	3.147162405252482
OPENEYE_Name	[(2~{R})-2-hexanoyloxy-3-[hydroxy-[(2~{S},3~{R},5~{S},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] hexanoate
SMILES	C(=O)(CCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)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)O)O)O)COC(=O)CCCCC
InChI	1/C21H39O13P/c1-3-5-7-9-14(22)31-11-13(33-15(23)10-8-6-4-2)12-32-35(29,30)34-21-19(27)17(25)16(24)18(26)20(21)28/h13,16-21,24-28H,3-12H2,1-2H3,(H,29,30)/f/h29H
InChI_3D	1S/C21H39O13P/c1-3-5-7-9-14(22)31-11-13(33-15(23)10-8-6-4-2)12-32-35(29,30)34-21-19(27)17(25)16(24)18(26)20(21)28/h13,16-21,24-28H,3-12H2,1-2H3,(H,29,30)/t13-,16-,17-,18+,19+,20+,21-/m1/s1
AuxInfo	1/1/N:9,10,13,14,17,18,15,16,11,12,19,20,21,1,2,3,4,5,6,7,8,22,23,25,26,27,28,29,24,30,31,34,32,33,35/E:(17,18)(19,20)(25,26)(27,28)(29,30)/F:9,10,13,14,17,18,15,16,11,12,19,20,21,1,2,3,4,5,6,7,8,22,23,25,26,27,28,29,30,24,31,34,32,33,35/E:(17,18)(19,20)(25,26)(27,28)/rA:74cCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;s1;s2;s9;s10;s11;s12;s13s15;s14s16;;;s19s20;d1;d2;;s3;s4;s5;s6;s7;;s1s19;s2s21;s8;s20;d24s30s33s34;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;s25;s26;s27;s28;s29;s30;/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;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;-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;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;.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	ChEBI182976_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182976_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182976_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182976_s0.sdf