CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190138_s0 (104225)

Formula C₃₉H₇₉O₈P

MW 707.02

InChIKey LLTWLOYZJCWIOT-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 48

Number_Rings 1

Number_Bonds 127

Rotat_Bonds 35

Unbranched_Chain 7

Chiral_Centers 10

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.3

logP 9.0332

PSA 146.49

MR 204.116

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -561.82964

PM7_Total_Energy_ev -8400.72065

PM7_Electronic_Energy_ev -108632.81757

PM7_Dipole_Debye 3.43502

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.742

PM7_LUMO_Energy_ev 0.199

PM7_COSMO_Area_square_ang 699.08

PM7_COSMO_Volue_cubic_ang 984.51

PM7_Electron_Affinity_ev -0.199

PM7_Ionization_Energy_ev 9.742

PM7_Energy_Gap_ev 9.941

PM7_Global_Hardness_ev 4.9705

PM7_Global_Softness_ev 0.20118700331958556

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -1.242625

PM7_Electrophilicity_ev 2.2902336032592294

OPENEYE_Name [(4~{S},8~{S},12~{S},16~{S},20~{S})-4,8,12,16,20-pentamethylheptacosoxy]-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]methyl]phosphinic acid

SMILES C1(C(C(OC(C1O)CP(=O)(O)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC)CO)O)O

Canonical_SMILES CCCCCCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCCO[P@@](=O)(C[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)C)C)C)C)C

InChI 1/C39H79O8P/c1-7-8-9-10-11-17-30(2)18-12-19-31(3)20-13-21-32(4)22-14-23-33(5)24-15-25-34(6)26-16-27-46-48(44,45)29-36-38(42)39(43)37(41)35(28-40)47-36/h30-43H,7-29H2,1-6H3,(H,44,45)/f/h44H

InChI_3D 1S/C39H79O8P/c1-7-8-9-10-11-17-30(2)18-12-19-31(3)20-13-21-32(4)22-14-23-33(5)24-15-25-34(6)26-16-27-46-48(44,45)29-36-38(42)39(43)37(41)35(28-40)47-36/h30-43H,7-29H2,1-6H3,(H,44,45)/t30-,31-,32-,33-,34-,35+,36-,37+,38+,39-/m0/s1

AuxInfo 1/1/N:6,7,8,9,10,11,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,12,13,35,36,37,38,39,4,5,2,3,1,45,43,44,42,40,46,47,41,48/E:(44,45)/F:6,7,8,9,10,11,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,12,13,35,36,37,38,39,4,5,2,3,1,45,43,44,42,46,40,47,41,48/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;;;;;s4;s5;s6;s14;s15;s16;s17;;;;;;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s7s24s25;s8s26s27;s9s28s29;s10s30s31;s11s32s33;;s4s5;s1;s2;s3;s12;;s34;s13d40s46s47;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;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;s36;s37;s38;s39;s42;s43;s44;s45;s46;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2009,-12.412,0;6.5592,-6.1893,0;6.0654,-1.7445,0;9.3249,1.3174,0;8.8311,5.7622,0;5.0777,7.1451,0;-1.4725,3.1448,0;1.4725,3.1448,0;3.5466,-11.4736,0;3.8923,-10.5353,0;4.238,-9.5969,0;4.5837,-8.6586,0;4.9295,-7.7203,0;6.3123,-3.9669,0;7.6952,-.2135,0;9.078,3.5398,0;6.6087,5.5153,0;2.8554,6.8982,0;5.2752,-6.7819,0;5.9666,-4.9052,0;6.658,-3.0286,0;7.3495,-1.1519,0;8.0409,.7248,0;8.7323,2.6015,0;9.4237,4.4782,0;7.5471,5.1696,0;5.6704,5.861,0;3.7937,6.5524,0;2.5096,5.9598,0;5.6209,-5.8436,0;7.0037,-2.0902,0;8.3866,1.6631,0;8.4854,4.8239,0;4.732,6.2067,0;.8799,4.4288,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.7566,3.7374,0;2.1639,5.0215,0;1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.7317,-12.2391,0;3.6701,-12.5848,0;3.028,-12.8811,0;6.7321,-5.7201,0;6.3864,-6.6585,0;7.0284,-6.3622,0;5.8925,-2.2137,0;6.2383,-1.2753,0;5.5962,-1.5717,0;9.1521,.8483,0;9.4978,1.7866,0;9.7941,1.1446,0;8.3619,5.9351,0;9.3003,5.5894,0;9.004,6.2314,0;4.6086,7.3179,0;5.5469,6.9722,0;5.2506,7.6142,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.9417,2.9719,0;1.0033,3.3177,0;4.0158,-11.6465,0;3.0774,-11.3008,0;4.3615,-10.7081,0;3.4231,-10.3624,0;4.7072,-9.7698,0;3.7689,-9.4241,0;4.1146,-8.4857,0;5.0529,-8.8315,0;4.4603,-7.5474,0;5.3986,-7.8931,0;6.7815,-4.1398,0;5.8431,-3.794,0;7.226,-.0407,0;8.1643,-.3864,0;8.6089,3.7127,0;9.5472,3.367,0;6.4359,5.0461,0;6.7816,5.9845,0;3.0282,7.3673,0;2.3862,7.071,0;4.806,-6.6091,0;5.7443,-6.9548,0;6.4358,-5.0781,0;5.4974,-4.7324,0;6.1889,-2.8557,0;7.1272,-3.2014,0;7.8186,-1.3247,0;6.8803,-.979,0;7.5717,.8977,0;8.5101,.5519,0;9.2015,2.4286,0;8.2631,2.7743,0;9.8929,4.3053,0;9.5966,4.9473,0;7.7199,5.6388,0;7.3742,4.7004,0;5.4975,5.3918,0;5.8432,6.3302,0;3.9666,7.0216,0;3.6208,6.0833,0;2.9788,5.787,0;2.0405,6.1327,0;5.1517,-5.6707,0;7.4729,-2.2631,0;7.9174,1.836,0;8.3125,4.3547,0;4.5592,5.7376,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.1408,4.0573,0;

Duplicates ChEBI190138_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190138_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190138_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190138_s0.sdf

Formula	C₃₉H₇₉O₈P
MW	707.02
InChIKey	LLTWLOYZJCWIOT-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	48
Number_Rings	1
Number_Bonds	127
Rotat_Bonds	35
Unbranched_Chain	7
Chiral_Centers	10
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.3
logP	9.0332
PSA	146.49
MR	204.116
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-561.82964
PM7_Total_Energy_ev	-8400.72065
PM7_Electronic_Energy_ev	-108632.81757
PM7_Dipole_Debye	3.43502
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.742
PM7_LUMO_Energy_ev	0.199
PM7_COSMO_Area_square_ang	699.08
PM7_COSMO_Volue_cubic_ang	984.51
PM7_Electron_Affinity_ev	-0.199
PM7_Ionization_Energy_ev	9.742
PM7_Energy_Gap_ev	9.941
PM7_Global_Hardness_ev	4.9705
PM7_Global_Softness_ev	0.20118700331958556
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-1.242625
PM7_Electrophilicity_ev	2.2902336032592294
OPENEYE_Name	[(4~{S},8~{S},12~{S},16~{S},20~{S})-4,8,12,16,20-pentamethylheptacosoxy]-[[(2~{R},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]methyl]phosphinic acid
SMILES	C1(C(C(OC(C1O)CP(=O)(O)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC)CO)O)O
Canonical_SMILES	CCCCCCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCCO[P@@](=O)(C[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)C)C)C)C)C
InChI	1/C39H79O8P/c1-7-8-9-10-11-17-30(2)18-12-19-31(3)20-13-21-32(4)22-14-23-33(5)24-15-25-34(6)26-16-27-46-48(44,45)29-36-38(42)39(43)37(41)35(28-40)47-36/h30-43H,7-29H2,1-6H3,(H,44,45)/f/h44H
InChI_3D	1S/C39H79O8P/c1-7-8-9-10-11-17-30(2)18-12-19-31(3)20-13-21-32(4)22-14-23-33(5)24-15-25-34(6)26-16-27-46-48(44,45)29-36-38(42)39(43)37(41)35(28-40)47-36/h30-43H,7-29H2,1-6H3,(H,44,45)/t30-,31-,32-,33-,34-,35+,36-,37+,38+,39-/m0/s1
AuxInfo	1/1/N:6,7,8,9,10,11,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,12,13,35,36,37,38,39,4,5,2,3,1,45,43,44,42,40,46,47,41,48/E:(44,45)/F:6,7,8,9,10,11,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,12,13,35,36,37,38,39,4,5,2,3,1,45,43,44,42,46,40,47,41,48/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;;;;;s4;s5;s6;s14;s15;s16;s17;;;;;;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s7s24s25;s8s26s27;s9s28s29;s10s30s31;s11s32s33;;s4s5;s1;s2;s3;s12;;s34;s13d40s46s47;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;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;s36;s37;s38;s39;s42;s43;s44;s45;s46;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2009,-12.412,0;6.5592,-6.1893,0;6.0654,-1.7445,0;9.3249,1.3174,0;8.8311,5.7622,0;5.0777,7.1451,0;-1.4725,3.1448,0;1.4725,3.1448,0;3.5466,-11.4736,0;3.8923,-10.5353,0;4.238,-9.5969,0;4.5837,-8.6586,0;4.9295,-7.7203,0;6.3123,-3.9669,0;7.6952,-.2135,0;9.078,3.5398,0;6.6087,5.5153,0;2.8554,6.8982,0;5.2752,-6.7819,0;5.9666,-4.9052,0;6.658,-3.0286,0;7.3495,-1.1519,0;8.0409,.7248,0;8.7323,2.6015,0;9.4237,4.4782,0;7.5471,5.1696,0;5.6704,5.861,0;3.7937,6.5524,0;2.5096,5.9598,0;5.6209,-5.8436,0;7.0037,-2.0902,0;8.3866,1.6631,0;8.4854,4.8239,0;4.732,6.2067,0;.8799,4.4288,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.7566,3.7374,0;2.1639,5.0215,0;1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.7317,-12.2391,0;3.6701,-12.5848,0;3.028,-12.8811,0;6.7321,-5.7201,0;6.3864,-6.6585,0;7.0284,-6.3622,0;5.8925,-2.2137,0;6.2383,-1.2753,0;5.5962,-1.5717,0;9.1521,.8483,0;9.4978,1.7866,0;9.7941,1.1446,0;8.3619,5.9351,0;9.3003,5.5894,0;9.004,6.2314,0;4.6086,7.3179,0;5.5469,6.9722,0;5.2506,7.6142,0;-1.9417,2.9719,0;-1.0033,3.3177,0;1.9417,2.9719,0;1.0033,3.3177,0;4.0158,-11.6465,0;3.0774,-11.3008,0;4.3615,-10.7081,0;3.4231,-10.3624,0;4.7072,-9.7698,0;3.7689,-9.4241,0;4.1146,-8.4857,0;5.0529,-8.8315,0;4.4603,-7.5474,0;5.3986,-7.8931,0;6.7815,-4.1398,0;5.8431,-3.794,0;7.226,-.0407,0;8.1643,-.3864,0;8.6089,3.7127,0;9.5472,3.367,0;6.4359,5.0461,0;6.7816,5.9845,0;3.0282,7.3673,0;2.3862,7.071,0;4.806,-6.6091,0;5.7443,-6.9548,0;6.4358,-5.0781,0;5.4974,-4.7324,0;6.1889,-2.8557,0;7.1272,-3.2014,0;7.8186,-1.3247,0;6.8803,-.979,0;7.5717,.8977,0;8.5101,.5519,0;9.2015,2.4286,0;8.2631,2.7743,0;9.8929,4.3053,0;9.5966,4.9473,0;7.7199,5.6388,0;7.3742,4.7004,0;5.4975,5.3918,0;5.8432,6.3302,0;3.9666,7.0216,0;3.6208,6.0833,0;2.9788,5.787,0;2.0405,6.1327,0;5.1517,-5.6707,0;7.4729,-2.2631,0;7.9174,1.836,0;8.3125,4.3547,0;4.5592,5.7376,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;3.1408,4.0573,0;
Duplicates	ChEBI190138_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190138_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190138_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190138_s0.sdf