CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185932_s0 (100514)

Formula C₃₀H₅₉O₁₂P

MW 642.76

InChIKey LNYWGWKZLIMANB-GLAYEKRENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 102

Number_Heavy_Atoms 43

Number_Rings 1

Number_Bonds 102

Rotat_Bonds 34

Unbranched_Chain 20

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.85

logP 3.6426

PSA 213.25

MR 164.461

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -686.59926

PM7_Total_Energy_ev -8206.00391

PM7_Electronic_Energy_ev -93592.81625

PM7_Dipole_Debye 4.07132

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.886

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 592.04

PM7_COSMO_Volue_cubic_ang 847.76

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 9.886

PM7_Energy_Gap_ev 9.214

PM7_Global_Hardness_ev 4.607

PM7_Global_Softness_ev 0.21706099413935315

PM7_Chemical_Potential_ev -5.279

PM7_Electronigativity_ev 5.279

PM7_Back_Donation_Energy_ev -1.15175

PM7_Electrophilicity_ev 3.0245106359887126

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

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCC(=O)OC[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)O

InChI 1/C30H59O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)40-21-23(31)22-41-43(38,39)42-30-28(36)26(34)25(33)27(35)29(30)37/h23,25-31,33-37H,2-22H2,1H3,(H,38,39)/f/h38H

InChI_3D 1S/C30H59O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)40-21-23(31)22-41-43(38,39)42-30-28(36)26(34)25(33)27(35)29(30)37/h23,25-31,33-37H,2-22H2,1H3,(H,38,39)/t23-,25-,26-,27+,28+,29-,30-/m1/s1

AuxInfo 1/1/N:8,10,12,14,16,18,20,22,24,26,27,25,23,21,19,17,15,13,11,9,28,29,30,1,2,3,4,5,6,7,38,31,33,34,35,36,37,32,39,40,42,41,43/E:(26,27)(28,29)(34,35)(36,37)(38,39)/F:8,10,12,14,16,18,20,22,24,26,27,25,23,21,19,17,15,13,11,9,28,29,30,1,2,3,4,5,6,7,38,31,33,34,35,36,37,39,32,40,42,41,43/E:(26,27)(28,29)(34,35)(36,37)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;;;s28s29;d1;;s2;s3;s4;s5;s6;s30;;s1s28;s7;s29;d32s39s41s42;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;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;s33;s34;s35;s36;s37;s38;s39;/rC:1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;17.1721,21.2053,0;2.6413,8.9638,0;16.4073,20.561,0;3.4061,9.6081,0;15.6425,19.9167,0;4.1708,10.2524,0;14.8777,19.2725,0;4.9356,10.8966,0;14.113,18.6282,0;5.7004,11.5409,0;13.3482,17.9839,0;6.4652,12.1852,0;12.5834,17.3396,0;7.23,12.8295,0;11.8186,16.6953,0;7.9947,13.4738,0;11.0538,16.051,0;8.7595,14.1181,0;10.2891,15.4067,0;9.5243,14.7624,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;-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;1.1668,5.2816,0;-2.4161,4.8783,0;2.0521,7.335,0;-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;16.8499,21.5877,0;17.4942,20.8229,0;17.5545,21.5275,0;2.3191,9.3462,0;2.9634,8.5814,0;16.7294,20.1786,0;16.0852,20.9434,0;3.0839,9.9904,0;3.7282,9.2257,0;15.9647,19.5344,0;15.3204,20.2991,0;3.8487,10.6347,0;4.493,9.87,0;15.1999,18.8901,0;14.5556,19.6548,0;4.6135,11.279,0;5.2578,10.5143,0;14.4351,18.2458,0;13.7908,19.0105,0;5.3782,11.9233,0;6.0225,11.1585,0;13.6703,17.6015,0;13.026,18.3663,0;6.143,12.5676,0;6.7873,11.8028,0;12.9056,16.9572,0;12.2613,17.722,0;6.9078,13.2119,0;7.5521,12.4471,0;12.1408,16.3129,0;11.4965,17.0777,0;7.6726,13.8562,0;8.3169,13.0914,0;11.376,15.6686,0;10.7317,16.4334,0;8.4374,14.5005,0;9.0817,13.7357,0;10.6112,15.0243,0;9.9669,15.7891,0;9.2021,15.1448,0;9.8464,14.38,0;.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;1.6591,5.3694,0;-2.9083,4.7905,0;

Duplicates ChEBI185932_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185932_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185932_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185932_s0.sdf

Formula	C₃₀H₅₉O₁₂P
MW	642.76
InChIKey	LNYWGWKZLIMANB-GLAYEKRENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	102
Number_Heavy_Atoms	43
Number_Rings	1
Number_Bonds	102
Rotat_Bonds	34
Unbranched_Chain	20
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.85
logP	3.6426
PSA	213.25
MR	164.461
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-686.59926
PM7_Total_Energy_ev	-8206.00391
PM7_Electronic_Energy_ev	-93592.81625
PM7_Dipole_Debye	4.07132
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.886
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	592.04
PM7_COSMO_Volue_cubic_ang	847.76
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	9.886
PM7_Energy_Gap_ev	9.214
PM7_Global_Hardness_ev	4.607
PM7_Global_Softness_ev	0.21706099413935315
PM7_Chemical_Potential_ev	-5.279
PM7_Electronigativity_ev	5.279
PM7_Back_Donation_Energy_ev	-1.15175
PM7_Electrophilicity_ev	3.0245106359887126
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] henicosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)OC[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)O
InChI	1/C30H59O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)40-21-23(31)22-41-43(38,39)42-30-28(36)26(34)25(33)27(35)29(30)37/h23,25-31,33-37H,2-22H2,1H3,(H,38,39)/f/h38H
InChI_3D	1S/C30H59O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(32)40-21-23(31)22-41-43(38,39)42-30-28(36)26(34)25(33)27(35)29(30)37/h23,25-31,33-37H,2-22H2,1H3,(H,38,39)/t23-,25-,26-,27+,28+,29-,30-/m1/s1
AuxInfo	1/1/N:8,10,12,14,16,18,20,22,24,26,27,25,23,21,19,17,15,13,11,9,28,29,30,1,2,3,4,5,6,7,38,31,33,34,35,36,37,32,39,40,42,41,43/E:(26,27)(28,29)(34,35)(36,37)(38,39)/F:8,10,12,14,16,18,20,22,24,26,27,25,23,21,19,17,15,13,11,9,28,29,30,1,2,3,4,5,6,7,38,31,33,34,35,36,37,39,32,40,42,41,43/E:(26,27)(28,29)(34,35)(36,37)/rA:102cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s26;;;s28s29;d1;;s2;s3;s4;s5;s6;s30;;s1s28;s7;s29;d32s39s41s42;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s10;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;s33;s34;s35;s36;s37;s38;s39;/rC:1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;17.1721,21.2053,0;2.6413,8.9638,0;16.4073,20.561,0;3.4061,9.6081,0;15.6425,19.9167,0;4.1708,10.2524,0;14.8777,19.2725,0;4.9356,10.8966,0;14.113,18.6282,0;5.7004,11.5409,0;13.3482,17.9839,0;6.4652,12.1852,0;12.5834,17.3396,0;7.23,12.8295,0;11.8186,16.6953,0;7.9947,13.4738,0;11.0538,16.051,0;8.7595,14.1181,0;10.2891,15.4067,0;9.5243,14.7624,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;-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;1.1668,5.2816,0;-2.4161,4.8783,0;2.0521,7.335,0;-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;16.8499,21.5877,0;17.4942,20.8229,0;17.5545,21.5275,0;2.3191,9.3462,0;2.9634,8.5814,0;16.7294,20.1786,0;16.0852,20.9434,0;3.0839,9.9904,0;3.7282,9.2257,0;15.9647,19.5344,0;15.3204,20.2991,0;3.8487,10.6347,0;4.493,9.87,0;15.1999,18.8901,0;14.5556,19.6548,0;4.6135,11.279,0;5.2578,10.5143,0;14.4351,18.2458,0;13.7908,19.0105,0;5.3782,11.9233,0;6.0225,11.1585,0;13.6703,17.6015,0;13.026,18.3663,0;6.143,12.5676,0;6.7873,11.8028,0;12.9056,16.9572,0;12.2613,17.722,0;6.9078,13.2119,0;7.5521,12.4471,0;12.1408,16.3129,0;11.4965,17.0777,0;7.6726,13.8562,0;8.3169,13.0914,0;11.376,15.6686,0;10.7317,16.4334,0;8.4374,14.5005,0;9.0817,13.7357,0;10.6112,15.0243,0;9.9669,15.7891,0;9.2021,15.1448,0;9.8464,14.38,0;.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;1.6591,5.3694,0;-2.9083,4.7905,0;
Duplicates	ChEBI185932_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185932_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185932_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185932_s0.sdf