CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193055_s0 (106499)

Formula C₂₉H₄₈O₁₂P

MW 619.66

InChIKey OKEQUIXTUXJQNT-DXZNFRCCNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 91

Number_Heavy_Atoms 42

Number_Rings 1

Number_Bonds 91

Rotat_Bonds 29

Unbranched_Chain 19

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 0.67

logP 2.3565

PSA 213.25

MR 157.758

ABS 0.11

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -640.86629

PM7_Total_Energy_ev -7933.97545

PM7_Electronic_Energy_ev -86176.93325

PM7_Dipole_Debye 12.59204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.104

PM7_LUMO_Energy_ev 2.62

PM7_COSMO_Area_square_ang 545.74

PM7_COSMO_Volue_cubic_ang 777.98

PM7_Electron_Affinity_ev -2.62

PM7_Ionization_Energy_ev 6.104

PM7_Energy_Gap_ev 8.724

PM7_Global_Hardness_ev 4.362

PM7_Global_Softness_ev 0.22925263640531865

PM7_Chemical_Potential_ev -1.742

PM7_Electronigativity_ev 1.742

PM7_Back_Donation_Energy_ev -1.0905

PM7_Electrophilicity_ev 0.3478408986703347

OPENEYE_Name [(2~{R})-3-hydroxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] [(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

SMILES C(=CCC=CCCCC(=O)OC(CO)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=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)CO

InChI 1/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/p-1/fC29H48O12P/q-1

InChI_3D 1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-/t22-,24-,25-,26+,27-,28-,29-/m1/s1

AuxInfo 1/1/N:16,23,26,25,21,8,6,19,4,2,17,1,3,18,5,7,20,24,22,27,28,29,9,10,11,12,13,14,15,38,31,33,34,35,36,37,30,32,41,39,40,42/E:(25,26)(27,28)(33,34)(35,36)(37,38)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s10;s10;s11;s12;s13s14;;s1s2;s3s5;s4s6;s7;s8;s9;s16;s20s22;s21;s23s25;;;s27s28;;d9;;s10;s11;s12;s13;s14;s27;s9s29;s15;s28;s30d32s40s41;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;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;s33;s34;s35;s36;s37;s38;/rC:-9.1641,-.3045,0;-10.6937,-1.5931,0;-9.3397,.6799,0;-10.5181,-2.5776,0;-7.8101,1.9685,0;-12.0476,-3.8662,0;-7.9857,2.953,0;-11.8721,-4.8506,0;-4.9266,5.5302,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-15.696,-8.0721,0;-9.9289,-.9488,0;-8.5749,1.3242,0;-11.2829,-3.2219,0;-7.2209,3.5973,0;-12.6368,-5.4949,0;-5.6914,4.8859,0;-14.9312,-7.4278,0;-6.4562,4.2416,0;-13.4016,-6.1392,0;-14.1664,-6.7835,0;-3.8658,6.5991,0;-2.5772,5.0695,0;-3.2215,5.8343,0;-.5238,4.1843,0;-5.1022,6.5146,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-4.5101,7.3639,0;-3.9862,5.19,0;-.6443,2.7752,0;-1.9329,4.3047,0;-1.2886,3.54,0;-8.6939,-.4746,0;-11.1639,-1.423,0;-9.8099,.85,0;-10.0479,-2.7477,0;-7.34,1.7984,0;-12.5178,-3.6961,0;-8.4559,3.1231,0;-11.4019,-5.0207,0;-.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;-16.0181,-7.6897,0;-15.3738,-8.4545,0;-16.0783,-8.3942,0;-10.251,-.5664,0;-9.6067,-1.3312,0;-8.2528,.9419,0;-8.8971,1.7066,0;-11.605,-2.8395,0;-10.9607,-3.6042,0;-6.8988,3.2149,0;-7.5431,3.9797,0;-12.959,-5.1125,0;-12.3147,-5.8773,0;-6.0135,5.2683,0;-5.3692,4.5035,0;-14.609,-7.8102,0;-15.2533,-7.0454,0;-6.134,3.8592,0;-6.7783,4.624,0;-13.7238,-5.7568,0;-13.0795,-6.5216,0;-13.8442,-7.1659,0;-14.4885,-6.4011,0;-3.4834,6.9212,0;-4.2481,6.2769,0;-2.9596,4.7474,0;-2.1948,5.3917,0;-2.8391,6.1564,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-4.34,7.834,0;

Duplicates ChEBI193055_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193055_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193055_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193055_s0.sdf

Formula	C₂₉H₄₈O₁₂P
MW	619.66
InChIKey	OKEQUIXTUXJQNT-DXZNFRCCNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	91
Number_Heavy_Atoms	42
Number_Rings	1
Number_Bonds	91
Rotat_Bonds	29
Unbranched_Chain	19
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	0.67
logP	2.3565
PSA	213.25
MR	157.758
ABS	0.11
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-640.86629
PM7_Total_Energy_ev	-7933.97545
PM7_Electronic_Energy_ev	-86176.93325
PM7_Dipole_Debye	12.59204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.104
PM7_LUMO_Energy_ev	2.62
PM7_COSMO_Area_square_ang	545.74
PM7_COSMO_Volue_cubic_ang	777.98
PM7_Electron_Affinity_ev	-2.62
PM7_Ionization_Energy_ev	6.104
PM7_Energy_Gap_ev	8.724
PM7_Global_Hardness_ev	4.362
PM7_Global_Softness_ev	0.22925263640531865
PM7_Chemical_Potential_ev	-1.742
PM7_Electronigativity_ev	1.742
PM7_Back_Donation_Energy_ev	-1.0905
PM7_Electrophilicity_ev	0.3478408986703347
OPENEYE_Name	[(2~{R})-3-hydroxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxy-propyl] [(2~{R},3~{R},5~{S},6~{R})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES	C(=CCC=CCCCC(=O)OC(CO)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=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)CO
InChI	1/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/p-1/fC29H48O12P/q-1
InChI_3D	1S/C29H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(31)40-22(20-30)21-39-42(37,38)41-29-27(35)25(33)24(32)26(34)28(29)36/h6-7,9-10,12-13,15-16,22,24-30,32-36H,2-5,8,11,14,17-21H2,1H3,(H,37,38)/b7-6-,10-9-,13-12-,16-15-/t22-,24-,25-,26+,27-,28-,29-/m1/s1
AuxInfo	1/1/N:16,23,26,25,21,8,6,19,4,2,17,1,3,18,5,7,20,24,22,27,28,29,9,10,11,12,13,14,15,38,31,33,34,35,36,37,30,32,41,39,40,42/E:(25,26)(27,28)(33,34)(35,36)(37,38)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-OOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;s10;s10;s11;s12;s13s14;;s1s2;s3s5;s4s6;s7;s8;s9;s16;s20s22;s21;s23s25;;;s27s28;;d9;;s10;s11;s12;s13;s14;s27;s9s29;s15;s28;s30d32s40s41;s1;s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14;s15;s16;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;s33;s34;s35;s36;s37;s38;/rC:-9.1641,-.3045,0;-10.6937,-1.5931,0;-9.3397,.6799,0;-10.5181,-2.5776,0;-7.8101,1.9685,0;-12.0476,-3.8662,0;-7.9857,2.953,0;-11.8721,-4.8506,0;-4.9266,5.5302,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-15.696,-8.0721,0;-9.9289,-.9488,0;-8.5749,1.3242,0;-11.2829,-3.2219,0;-7.2209,3.5973,0;-12.6368,-5.4949,0;-5.6914,4.8859,0;-14.9312,-7.4278,0;-6.4562,4.2416,0;-13.4016,-6.1392,0;-14.1664,-6.7835,0;-3.8658,6.5991,0;-2.5772,5.0695,0;-3.2215,5.8343,0;-.5238,4.1843,0;-5.1022,6.5146,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-4.5101,7.3639,0;-3.9862,5.19,0;-.6443,2.7752,0;-1.9329,4.3047,0;-1.2886,3.54,0;-8.6939,-.4746,0;-11.1639,-1.423,0;-9.8099,.85,0;-10.0479,-2.7477,0;-7.34,1.7984,0;-12.5178,-3.6961,0;-8.4559,3.1231,0;-11.4019,-5.0207,0;-.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;-16.0181,-7.6897,0;-15.3738,-8.4545,0;-16.0783,-8.3942,0;-10.251,-.5664,0;-9.6067,-1.3312,0;-8.2528,.9419,0;-8.8971,1.7066,0;-11.605,-2.8395,0;-10.9607,-3.6042,0;-6.8988,3.2149,0;-7.5431,3.9797,0;-12.959,-5.1125,0;-12.3147,-5.8773,0;-6.0135,5.2683,0;-5.3692,4.5035,0;-14.609,-7.8102,0;-15.2533,-7.0454,0;-6.134,3.8592,0;-6.7783,4.624,0;-13.7238,-5.7568,0;-13.0795,-6.5216,0;-13.8442,-7.1659,0;-14.4885,-6.4011,0;-3.4834,6.9212,0;-4.2481,6.2769,0;-2.9596,4.7474,0;-2.1948,5.3917,0;-2.8391,6.1564,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-4.34,7.834,0;
Duplicates	ChEBI193055_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193055_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193055_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193055_s0.sdf