CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190137_s0 (104224)

Formula C₃₉H₇₉O₈P

MW 707.02

InChIKey IWZOWMVCZCJZJF-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 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.57

logP 9.5859

PSA 146.49

MR 204.116

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -586.83831

PM7_Total_Energy_ev -8401.70919

PM7_Electronic_Energy_ev -110419.74944

PM7_Dipole_Debye 3.98953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.063

PM7_LUMO_Energy_ev -0.66

PM7_COSMO_Area_square_ang 700.18

PM7_COSMO_Volue_cubic_ang 1010.88

PM7_Electron_Affinity_ev 0.66

PM7_Ionization_Energy_ev 10.063

PM7_Energy_Gap_ev 9.403

PM7_Global_Hardness_ev 4.7015

PM7_Global_Softness_ev 0.2126980750824205

PM7_Chemical_Potential_ev -5.3615

PM7_Electronigativity_ev 5.3615

PM7_Back_Donation_Energy_ev -1.175375

PM7_Electrophilicity_ev 3.0570756407529514

OPENEYE_Name [(4~{S},8~{S},12~{S},16~{S},20~{S})-4,8,12,16,20-pentamethylheptacosyl] [(1~{R},2~{S},3~{S},4~{R},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate

SMILES C1C(C(C(C(C1OP(=O)(O)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC)O)O)O)CO

Canonical_SMILES CCCCCCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCCO[P@@](=O)(O[C@@H]1C[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)47-36-28-35(29-40)37(41)39(43)38(36)42/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)47-36-28-35(29-40)37(41)39(43)38(36)42/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:7,8,9,10,11,12,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,1,13,35,36,37,38,39,2,3,4,5,6,44,41,42,43,40,45,47,46,48/E:(44,45)/F:7,8,9,10,11,12,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,1,13,35,36,37,38,39,2,3,4,5,6,44,41,42,43,45,40,47,46,48/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;;;;s2;s7;s14;s15;s16;s17;;;;;;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s8s24s25;s9s26s27;s10s28s29;s11s30s31;s12s32s33;;s4;s5;s6;s13;;s3;s34;d40s45s46s47;s1;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s41;s42;s43;s44;s45;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;8.5043,-8.3161,0;8.2804,-1.2486,0;7.5896,2.6913,0;6.8988,6.6312,0;3.4258,9.0681,0;2.9589,5.9405,0;-1.4629,-1.1481,0;8.3316,-7.3311,0;8.1589,-6.3461,0;7.9862,-5.3612,0;7.8135,-4.3762,0;7.6408,-3.3912,0;6.95,.5487,0;6.2593,4.4886,0;5.5685,8.4285,0;1.6286,7.7377,0;2.3194,3.7978,0;7.4681,-2.4062,0;7.1227,-.4363,0;6.7774,1.5337,0;6.432,3.5036,0;6.0866,5.4736,0;5.7412,7.4435,0;4.5835,8.2558,0;2.6136,7.9104,0;1.8013,6.7527,0;2.1467,4.7828,0;2.4921,2.8128,0;7.2954,-1.4213,0;6.6047,2.5186,0;5.9139,6.4586,0;3.5985,8.0831,0;1.974,5.7678,0;3.0101,-.1421,0;-2.5903,1.1954,0;1.2132,2.441,0;-1.1275,3.3488,0;-1.8031,-2.0885,0;3.8224,1.0156,0;1.8525,.6702,0;2.6648,1.8279,0;2.8375,.8429,0;.321,-.3833,0;-.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;8.9968,-8.2297,0;8.0118,-8.4024,0;8.5907,-8.8086,0;8.1941,-.7561,0;8.3668,-1.741,0;8.7729,-1.1622,0;7.5033,3.1838,0;7.676,2.1989,0;8.0821,2.7777,0;6.8125,7.1237,0;7.3913,6.7176,0;6.9852,6.1388,0;2.9333,8.9817,0;3.9183,9.1544,0;3.3395,9.5606,0;3.0453,5.448,0;2.8726,6.433,0;3.4514,6.0268,0;-.9927,-1.3182,0;-1.933,-.978,0;7.8391,-7.4175,0;8.8241,-7.2448,0;7.6664,-6.4325,0;8.6514,-6.2598,0;7.4937,-5.4475,0;8.4787,-5.2748,0;7.321,-4.4625,0;8.306,-4.2898,0;7.1483,-3.4776,0;8.1333,-3.3049,0;6.4576,.4624,0;7.4425,.635,0;5.7668,4.4023,0;6.7518,4.5749,0;5.4821,8.921,0;6.061,8.5148,0;1.5422,8.2302,0;1.1361,7.6514,0;1.8269,3.7115,0;2.8119,3.8842,0;6.9756,-2.4926,0;7.9606,-2.3199,0;7.6152,-.3499,0;6.6303,-.5226,0;6.2849,1.4473,0;7.2698,1.62,0;6.9244,3.59,0;5.9395,3.4173,0;5.5941,5.3872,0;6.5791,5.5599,0;6.2337,7.5299,0;5.2487,7.3572,0;4.6699,7.7633,0;4.4972,8.7483,0;2.5272,8.4029,0;2.6999,7.4179,0;1.3088,6.6664,0;2.2938,6.8391,0;2.6392,4.8691,0;1.6542,4.6964,0;1.9996,2.7265,0;2.9845,2.8992,0;6.803,-1.5076,0;6.1122,2.4323,0;5.4214,6.3722,0;3.6849,7.5906,0;1.4815,5.6814,0;-2.9125,1.5778,0;.8933,2.8253,0;-.9574,3.8189,0;-1.4809,-2.4709,0;4.1434,.6323,0;

Duplicates ChEBI190137_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190137_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190137_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190137_s0.sdf

Formula	C₃₉H₇₉O₈P
MW	707.02
InChIKey	IWZOWMVCZCJZJF-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	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.57
logP	9.5859
PSA	146.49
MR	204.116
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-586.83831
PM7_Total_Energy_ev	-8401.70919
PM7_Electronic_Energy_ev	-110419.74944
PM7_Dipole_Debye	3.98953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.063
PM7_LUMO_Energy_ev	-0.66
PM7_COSMO_Area_square_ang	700.18
PM7_COSMO_Volue_cubic_ang	1010.88
PM7_Electron_Affinity_ev	0.66
PM7_Ionization_Energy_ev	10.063
PM7_Energy_Gap_ev	9.403
PM7_Global_Hardness_ev	4.7015
PM7_Global_Softness_ev	0.2126980750824205
PM7_Chemical_Potential_ev	-5.3615
PM7_Electronigativity_ev	5.3615
PM7_Back_Donation_Energy_ev	-1.175375
PM7_Electrophilicity_ev	3.0570756407529514
OPENEYE_Name	[(4~{S},8~{S},12~{S},16~{S},20~{S})-4,8,12,16,20-pentamethylheptacosyl] [(1~{R},2~{S},3~{S},4~{R},5~{R})-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl] hydrogen phosphate
SMILES	C1C(C(C(C(C1OP(=O)(O)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC)O)O)O)CO
Canonical_SMILES	CCCCCCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@@H](CCCO[P@@](=O)(O[C@@H]1C[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)47-36-28-35(29-40)37(41)39(43)38(36)42/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)47-36-28-35(29-40)37(41)39(43)38(36)42/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:7,8,9,10,11,12,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,1,13,35,36,37,38,39,2,3,4,5,6,44,41,42,43,40,45,47,46,48/E:(44,45)/F:7,8,9,10,11,12,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,1,13,35,36,37,38,39,2,3,4,5,6,44,41,42,43,45,40,47,46,48/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;;;;;;s2;s7;s14;s15;s16;s17;;;;;;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s8s24s25;s9s26s27;s10s28s29;s11s30s31;s12s32s33;;s4;s5;s6;s13;;s3;s34;d40s45s46s47;s1;s1;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;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;s41;s42;s43;s44;s45;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;8.5043,-8.3161,0;8.2804,-1.2486,0;7.5896,2.6913,0;6.8988,6.6312,0;3.4258,9.0681,0;2.9589,5.9405,0;-1.4629,-1.1481,0;8.3316,-7.3311,0;8.1589,-6.3461,0;7.9862,-5.3612,0;7.8135,-4.3762,0;7.6408,-3.3912,0;6.95,.5487,0;6.2593,4.4886,0;5.5685,8.4285,0;1.6286,7.7377,0;2.3194,3.7978,0;7.4681,-2.4062,0;7.1227,-.4363,0;6.7774,1.5337,0;6.432,3.5036,0;6.0866,5.4736,0;5.7412,7.4435,0;4.5835,8.2558,0;2.6136,7.9104,0;1.8013,6.7527,0;2.1467,4.7828,0;2.4921,2.8128,0;7.2954,-1.4213,0;6.6047,2.5186,0;5.9139,6.4586,0;3.5985,8.0831,0;1.974,5.7678,0;3.0101,-.1421,0;-2.5903,1.1954,0;1.2132,2.441,0;-1.1275,3.3488,0;-1.8031,-2.0885,0;3.8224,1.0156,0;1.8525,.6702,0;2.6648,1.8279,0;2.8375,.8429,0;.321,-.3833,0;-.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;8.9968,-8.2297,0;8.0118,-8.4024,0;8.5907,-8.8086,0;8.1941,-.7561,0;8.3668,-1.741,0;8.7729,-1.1622,0;7.5033,3.1838,0;7.676,2.1989,0;8.0821,2.7777,0;6.8125,7.1237,0;7.3913,6.7176,0;6.9852,6.1388,0;2.9333,8.9817,0;3.9183,9.1544,0;3.3395,9.5606,0;3.0453,5.448,0;2.8726,6.433,0;3.4514,6.0268,0;-.9927,-1.3182,0;-1.933,-.978,0;7.8391,-7.4175,0;8.8241,-7.2448,0;7.6664,-6.4325,0;8.6514,-6.2598,0;7.4937,-5.4475,0;8.4787,-5.2748,0;7.321,-4.4625,0;8.306,-4.2898,0;7.1483,-3.4776,0;8.1333,-3.3049,0;6.4576,.4624,0;7.4425,.635,0;5.7668,4.4023,0;6.7518,4.5749,0;5.4821,8.921,0;6.061,8.5148,0;1.5422,8.2302,0;1.1361,7.6514,0;1.8269,3.7115,0;2.8119,3.8842,0;6.9756,-2.4926,0;7.9606,-2.3199,0;7.6152,-.3499,0;6.6303,-.5226,0;6.2849,1.4473,0;7.2698,1.62,0;6.9244,3.59,0;5.9395,3.4173,0;5.5941,5.3872,0;6.5791,5.5599,0;6.2337,7.5299,0;5.2487,7.3572,0;4.6699,7.7633,0;4.4972,8.7483,0;2.5272,8.4029,0;2.6999,7.4179,0;1.3088,6.6664,0;2.2938,6.8391,0;2.6392,4.8691,0;1.6542,4.6964,0;1.9996,2.7265,0;2.9845,2.8992,0;6.803,-1.5076,0;6.1122,2.4323,0;5.4214,6.3722,0;3.6849,7.5906,0;1.4815,5.6814,0;-2.9125,1.5778,0;.8933,2.8253,0;-.9574,3.8189,0;-1.4809,-2.4709,0;4.1434,.6323,0;
Duplicates	ChEBI190137_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190137_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190137_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190137_s0.sdf