CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187503_s0 (101926)

Formula C₃₄H₅₉O₁₅P

MW 738.8

InChIKey CGAIQONKZABOKA-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 50

Number_Rings 1

Number_Bonds 109

Rotat_Bonds 37

Unbranched_Chain 17

Chiral_Centers 6

ONatoms 15

HB_Donor 7

HB_Acceptor 11

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 2.84

logP 2.6954

PSA 256.62

MR 184.226

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -766.60356

PM7_Total_Energy_ev -9581.84111

PM7_Electronic_Energy_ev -118910.79932

PM7_Dipole_Debye 5.81163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.844

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 615.41

PM7_COSMO_Volue_cubic_ang 956.3

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 9.844

PM7_Energy_Gap_ev 8.886

PM7_Global_Hardness_ev 4.443

PM7_Global_Softness_ev 0.22507314877335133

PM7_Chemical_Potential_ev -5.401

PM7_Electronigativity_ev 5.401

PM7_Back_Donation_Energy_ev -1.11075

PM7_Electrophilicity_ev 3.282782016655413

OPENEYE_Name [(2~{R})-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate

SMILES C(=CC(CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)C=O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC[C@H](/C=C/C=O)O)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C34H59O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(37)46-23-26(48-28(38)21-20-25(36)18-17-22-35)24-47-50(44,45)49-34-32(42)30(40)29(39)31(41)33(34)43/h9-10,17-18,22,25-26,29-34,36,39-43H,2-8,11-16,19-21,23-24H2,1H3,(H,44,45)/f/h44H

InChI_3D 1S/C34H59O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(37)46-23-26(48-28(38)21-20-25(36)18-17-22-35)24-47-50(44,45)49-34-32(42)30(40)29(39)31(41)33(34)43/h9-10,17-18,22,25-26,29-34,36,39-43H,2-8,11-16,19-21,23-24H2,1H3,(H,44,45)/b10-9-,18-17+/t25-,26+,29-,30-,31+,32+,33-,34-/m0/s1

AuxInfo 1/1/N:14,19,24,28,30,26,21,16,4,3,15,20,25,29,27,22,1,2,17,23,18,5,31,32,33,34,6,7,8,9,10,11,12,13,35,44,36,37,39,40,41,42,43,38,45,46,49,47,48,50/E:(30,31)(32,33)(40,41)(42,43)(44,45)/F:14,19,24,28,30,26,21,16,4,3,15,20,25,29,27,22,1,2,17,23,18,5,31,32,33,34,6,7,8,9,10,11,12,13,35,44,36,37,39,40,41,42,43,45,38,46,49,47,48,50/E:(30,31)(32,33)(40,41)(42,43)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s8;s8;s9;s10;s11s12;;s3;s4;s6;s7;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25s27;s26s28;;;s2s23;s31s32;d5;d6;d7;;s8;s9;s10;s11;s12;s33;;s6s31;s7s34;s13;s32;d38s45s48s49;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;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;s34;s39;s40;s41;s42;s43;s44;s45;/rC:5.7129,2.5737,0;4.7285,2.3981,0;7.9947,13.4738,0;8.9351,13.1336,0;6.3572,1.8089,0;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;15.0533,18.288,0;7.23,12.8295,0;9.6999,13.7779,0;2.6413,8.9638,0;2.7956,4.6924,0;14.2885,17.6437,0;6.4652,12.1852,0;10.4647,14.4222,0;3.4061,9.6081,0;3.4399,3.9277,0;13.5238,16.9994,0;5.7004,11.5409,0;11.2294,15.0665,0;4.1708,10.2524,0;12.759,16.3551,0;4.9356,10.8966,0;11.9942,15.7108,0;1.2873,6.6907,0;-.2422,5.4021,0;4.0842,3.1629,0;.5225,6.0464,0;6.017,.8686,0;.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;3.3194,2.5186,0;-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;5.883,3.0439,0;4.5584,1.9279,0;7.9069,13.9661,0;9.0229,12.6414,0;6.8494,1.8967,0;-.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;14.7312,18.6704,0;15.3755,17.9056,0;15.4357,18.6101,0;7.5521,12.4471,0;6.9078,13.2119,0;9.3777,14.1603,0;10.022,13.3956,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;14.6107,17.2613,0;13.9664,18.0261,0;6.7873,11.8028,0;6.143,12.5676,0;10.1425,14.8046,0;10.7868,14.0398,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;13.8459,16.617,0;13.2016,17.3818,0;6.0225,11.1585,0;5.3782,11.9233,0;10.9073,15.4489,0;11.5516,14.6841,0;3.8487,10.6347,0;4.493,9.87,0;13.0811,15.9727,0;12.4368,16.7375,0;5.2578,10.5143,0;4.6135,11.279,0;11.6721,16.0932,0;12.3164,15.3284,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;4.4666,3.485,0;.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;3.4072,2.0264,0;-2.9083,4.7905,0;

Duplicates ChEBI187503_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187503_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187503_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187503_s0.sdf

Formula	C₃₄H₅₉O₁₅P
MW	738.8
InChIKey	CGAIQONKZABOKA-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	50
Number_Rings	1
Number_Bonds	109
Rotat_Bonds	37
Unbranched_Chain	17
Chiral_Centers	6
ONatoms	15
HB_Donor	7
HB_Acceptor	11
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	2.84
logP	2.6954
PSA	256.62
MR	184.226
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-766.60356
PM7_Total_Energy_ev	-9581.84111
PM7_Electronic_Energy_ev	-118910.79932
PM7_Dipole_Debye	5.81163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.844
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	615.41
PM7_COSMO_Volue_cubic_ang	956.3
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	9.844
PM7_Energy_Gap_ev	8.886
PM7_Global_Hardness_ev	4.443
PM7_Global_Softness_ev	0.22507314877335133
PM7_Chemical_Potential_ev	-5.401
PM7_Electronigativity_ev	5.401
PM7_Back_Donation_Energy_ev	-1.11075
PM7_Electrophilicity_ev	3.282782016655413
OPENEYE_Name	[(2~{R})-2-[(~{E},4~{R})-4-hydroxy-7-oxo-hept-5-enoyl]oxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CC(CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CC[C@H](/C=C/C=O)O)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C34H59O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(37)46-23-26(48-28(38)21-20-25(36)18-17-22-35)24-47-50(44,45)49-34-32(42)30(40)29(39)31(41)33(34)43/h9-10,17-18,22,25-26,29-34,36,39-43H,2-8,11-16,19-21,23-24H2,1H3,(H,44,45)/f/h44H
InChI_3D	1S/C34H59O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(37)46-23-26(48-28(38)21-20-25(36)18-17-22-35)24-47-50(44,45)49-34-32(42)30(40)29(39)31(41)33(34)43/h9-10,17-18,22,25-26,29-34,36,39-43H,2-8,11-16,19-21,23-24H2,1H3,(H,44,45)/b10-9-,18-17+/t25-,26+,29-,30-,31+,32+,33-,34-/m0/s1
AuxInfo	1/1/N:14,19,24,28,30,26,21,16,4,3,15,20,25,29,27,22,1,2,17,23,18,5,31,32,33,34,6,7,8,9,10,11,12,13,35,44,36,37,39,40,41,42,43,38,45,46,49,47,48,50/E:(30,31)(32,33)(40,41)(42,43)(44,45)/F:14,19,24,28,30,26,21,16,4,3,15,20,25,29,27,22,1,2,17,23,18,5,31,32,33,34,6,7,8,9,10,11,12,13,35,44,36,37,39,40,41,42,43,45,38,46,49,47,48,50/E:(30,31)(32,33)(40,41)(42,43)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;;;;s8;s8;s9;s10;s11s12;;s3;s4;s6;s7;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25s27;s26s28;;;s2s23;s31s32;d5;d6;d7;;s8;s9;s10;s11;s12;s33;;s6s31;s7s34;s13;s32;d38s45s48s49;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;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;s34;s39;s40;s41;s42;s43;s44;s45;/rC:5.7129,2.5737,0;4.7285,2.3981,0;7.9947,13.4738,0;8.9351,13.1336,0;6.3572,1.8089,0;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;15.0533,18.288,0;7.23,12.8295,0;9.6999,13.7779,0;2.6413,8.9638,0;2.7956,4.6924,0;14.2885,17.6437,0;6.4652,12.1852,0;10.4647,14.4222,0;3.4061,9.6081,0;3.4399,3.9277,0;13.5238,16.9994,0;5.7004,11.5409,0;11.2294,15.0665,0;4.1708,10.2524,0;12.759,16.3551,0;4.9356,10.8966,0;11.9942,15.7108,0;1.2873,6.6907,0;-.2422,5.4021,0;4.0842,3.1629,0;.5225,6.0464,0;6.017,.8686,0;.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;3.3194,2.5186,0;-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;5.883,3.0439,0;4.5584,1.9279,0;7.9069,13.9661,0;9.0229,12.6414,0;6.8494,1.8967,0;-.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;14.7312,18.6704,0;15.3755,17.9056,0;15.4357,18.6101,0;7.5521,12.4471,0;6.9078,13.2119,0;9.3777,14.1603,0;10.022,13.3956,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;14.6107,17.2613,0;13.9664,18.0261,0;6.7873,11.8028,0;6.143,12.5676,0;10.1425,14.8046,0;10.7868,14.0398,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;13.8459,16.617,0;13.2016,17.3818,0;6.0225,11.1585,0;5.3782,11.9233,0;10.9073,15.4489,0;11.5516,14.6841,0;3.8487,10.6347,0;4.493,9.87,0;13.0811,15.9727,0;12.4368,16.7375,0;5.2578,10.5143,0;4.6135,11.279,0;11.6721,16.0932,0;12.3164,15.3284,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;4.4666,3.485,0;.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;3.4072,2.0264,0;-2.9083,4.7905,0;
Duplicates	ChEBI187503_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187503_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187503_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187503_s0.sdf