CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188310_s0_p7 (102660)

Formula C₃₈H₆₈O₁₃P

MW 763.92

InChIKey SOLDYOYSQMOETK-KMAIPBJINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 121

Number_Heavy_Atoms 52

Number_Rings 1

Number_Bonds 121

Rotat_Bonds 39

Unbranched_Chain 16

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 13

Lipinski_Violations 3

XLogP3 0

XLogP 6

logP 6.106

PSA 219.32

MR 202.092

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -790.91265

PM7_Total_Energy_ev -9607.89529

PM7_Electronic_Energy_ev -128035.50289

PM7_Dipole_Debye 12.33845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.305

PM7_LUMO_Energy_ev 2.831

PM7_COSMO_Area_square_ang 618.21

PM7_COSMO_Volue_cubic_ang 1019.32

PM7_Electron_Affinity_ev -2.831

PM7_Ionization_Energy_ev 6.305

PM7_Energy_Gap_ev 9.136

PM7_Global_Hardness_ev 4.568

PM7_Global_Softness_ev 0.21891418563922943

PM7_Chemical_Potential_ev -1.737

PM7_Electronigativity_ev 1.737

PM7_Back_Donation_Energy_ev -1.142

PM7_Electrophilicity_ev 0.3302505472854641

OPENEYE_Name [(2~{R})-3-dodecanoyloxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate

SMILES C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O

Canonical_SMILES CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)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/C38H69O13P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(40)50-30(28-48-31(39)26-24-22-20-18-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h9,11,14-15,30,33-38,41-45H,3-8,10,12-13,16-29H2,1-2H3,(H,46,47)/p-1/fC38H68O13P/q-1

InChI_3D 1S/C38H69O13P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(40)50-30(28-48-31(39)26-24-22-20-18-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h9,11,14-15,30,33-38,41-45H,3-8,10,12-13,16-29H2,1-2H3,(H,46,47)/b11-9-,15-14-/t30-,33-,34-,35+,36+,37-,38-/m1/s1

AuxInfo 1/1/N:13,14,20,21,22,26,16,30,3,33,1,35,15,2,4,17,23,34,27,32,31,28,29,24,25,18,19,36,37,38,5,6,7,8,9,10,11,12,39,40,42,43,44,45,46,41,47,48,51,49,50,52/E:(34,35)(36,37)(42,43)(44,45)(46,47)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;s8;s9;s10s11;;;s1s2;s3;s4;s5;s6;s13;s14;s16s20;s17;s18;s19;s21;s23;s24;s25;s26;s27s29;s28;s30;s32;s33s34;;;s36s37;d5;d6;;s7;s8;s9;s10;s11;;s5s36;s6s38;s12;s37;d41s47s50s51;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s13;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s42;s43;s44;s45;s46;/rC:4.8399,14.8905,0;3.3104,13.6019,0;4.6643,15.8749,0;3.486,12.6174,0;-5.4945,7.1883,0;-2.6323,7.4631,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;7.7235,18.4521,0;-9.2364,-3.1557,0;4.0751,14.2462,0;5.4291,16.5192,0;2.7212,11.9731,0;-5.8347,6.2479,0;-1.8675,8.1073,0;6.9587,17.8078,0;-8.8962,-2.2154,0;6.1939,17.1635,0;1.9564,11.3288,0;-6.1749,5.3075,0;-1.1027,8.7516,0;-8.5561,-1.275,0;1.1916,10.6845,0;-6.515,4.3672,0;-.3379,9.3959,0;-8.2159,-.3346,0;.4268,10.0402,0;-6.8552,3.4268,0;-7.8757,.6057,0;-7.1954,2.4864,0;-7.5355,1.5461,0;-3.8658,6.5991,0;-2.5772,5.0695,0;-3.2215,5.8343,0;-6.1388,7.953,0;-3.5726,7.8032,0;-.5238,4.1843,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.0534,2.8957,0;-4.5101,7.3639,0;-2.4567,6.4786,0;-.6443,2.7752,0;-1.9329,4.3047,0;-1.2886,3.54,0;5.3101,14.7204,0;2.8402,13.772,0;4.1942,16.045,0;3.9561,12.4473,0;-.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;8.0456,18.0697,0;7.4013,18.8345,0;8.1058,18.7742,0;-9.7066,-2.9857,0;-8.7662,-3.3258,0;-9.4065,-3.6259,0;3.753,14.6285,0;4.3973,13.8638,0;5.7513,16.1368,0;5.107,16.9016,0;3.0433,11.5907,0;2.399,12.3555,0;-6.3049,6.418,0;-5.3645,6.0778,0;-2.1896,8.4897,0;-1.5453,7.725,0;6.6365,18.1902,0;7.2808,17.4254,0;-8.426,-2.3855,0;-9.3664,-2.0453,0;6.516,16.7811,0;5.8717,17.5459,0;2.2785,10.9464,0;1.6343,11.7112,0;-6.645,5.4776,0;-5.7047,5.1375,0;-1.4249,9.134,0;-.7806,8.3692,0;-8.0859,-1.4451,0;-9.0262,-1.1049,0;1.5138,10.3021,0;.8695,11.0669,0;-6.9852,4.5373,0;-6.0448,4.1971,0;-.6601,9.7783,0;-.0158,9.0135,0;-7.7457,-.5047,0;-8.6861,-.1646,0;.749,9.6578,0;.1047,10.4226,0;-7.3254,3.5969,0;-6.385,3.2567,0;-7.4055,.4356,0;-8.3459,.7758,0;-7.6656,2.6565,0;-6.7252,2.3164,0;-7.0654,1.376,0;-8.0057,1.7162,0;-4.2481,6.2769,0;-3.4834,6.9212,0;-2.1948,5.3917,0;-2.9596,4.7474,0;-3.6039,5.5121,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;

Duplicates ChEBI188310_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188310_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188310_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188310_s0_p7.sdf

Formula	C₃₈H₆₈O₁₃P
MW	763.92
InChIKey	SOLDYOYSQMOETK-KMAIPBJINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	121
Number_Heavy_Atoms	52
Number_Rings	1
Number_Bonds	121
Rotat_Bonds	39
Unbranched_Chain	16
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	13
Lipinski_Violations	3
XLogP3	0
XLogP	6
logP	6.106
PSA	219.32
MR	202.092
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-790.91265
PM7_Total_Energy_ev	-9607.89529
PM7_Electronic_Energy_ev	-128035.50289
PM7_Dipole_Debye	12.33845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.305
PM7_LUMO_Energy_ev	2.831
PM7_COSMO_Area_square_ang	618.21
PM7_COSMO_Volue_cubic_ang	1019.32
PM7_Electron_Affinity_ev	-2.831
PM7_Ionization_Energy_ev	6.305
PM7_Energy_Gap_ev	9.136
PM7_Global_Hardness_ev	4.568
PM7_Global_Softness_ev	0.21891418563922943
PM7_Chemical_Potential_ev	-1.737
PM7_Electronigativity_ev	1.737
PM7_Back_Donation_Energy_ev	-1.142
PM7_Electrophilicity_ev	0.3302505472854641
OPENEYE_Name	[(2~{R})-3-dodecanoyloxy-2-[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxy-propyl] [(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)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/C38H69O13P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(40)50-30(28-48-31(39)26-24-22-20-18-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h9,11,14-15,30,33-38,41-45H,3-8,10,12-13,16-29H2,1-2H3,(H,46,47)/p-1/fC38H68O13P/q-1
InChI_3D	1S/C38H69O13P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-32(40)50-30(28-48-31(39)26-24-22-20-18-12-10-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h9,11,14-15,30,33-38,41-45H,3-8,10,12-13,16-29H2,1-2H3,(H,46,47)/b11-9-,15-14-/t30-,33-,34-,35+,36+,37-,38-/m1/s1
AuxInfo	1/1/N:13,14,20,21,22,26,16,30,3,33,1,35,15,2,4,17,23,34,27,32,31,28,29,24,25,18,19,36,37,38,5,6,7,8,9,10,11,12,39,40,42,43,44,45,46,41,47,48,51,49,50,52/E:(34,35)(36,37)(42,43)(44,45)(46,47)/F:m/E:m/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;s7;s7;s8;s9;s10s11;;;s1s2;s3;s4;s5;s6;s13;s14;s16s20;s17;s18;s19;s21;s23;s24;s25;s26;s27s29;s28;s30;s32;s33s34;;;s36s37;d5;d6;;s7;s8;s9;s10;s11;;s5s36;s6s38;s12;s37;d41s47s50s51;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s13;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;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s42;s43;s44;s45;s46;/rC:4.8399,14.8905,0;3.3104,13.6019,0;4.6643,15.8749,0;3.486,12.6174,0;-5.4945,7.1883,0;-2.6323,7.4631,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;7.7235,18.4521,0;-9.2364,-3.1557,0;4.0751,14.2462,0;5.4291,16.5192,0;2.7212,11.9731,0;-5.8347,6.2479,0;-1.8675,8.1073,0;6.9587,17.8078,0;-8.8962,-2.2154,0;6.1939,17.1635,0;1.9564,11.3288,0;-6.1749,5.3075,0;-1.1027,8.7516,0;-8.5561,-1.275,0;1.1916,10.6845,0;-6.515,4.3672,0;-.3379,9.3959,0;-8.2159,-.3346,0;.4268,10.0402,0;-6.8552,3.4268,0;-7.8757,.6057,0;-7.1954,2.4864,0;-7.5355,1.5461,0;-3.8658,6.5991,0;-2.5772,5.0695,0;-3.2215,5.8343,0;-6.1388,7.953,0;-3.5726,7.8032,0;-.5238,4.1843,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.0534,2.8957,0;-4.5101,7.3639,0;-2.4567,6.4786,0;-.6443,2.7752,0;-1.9329,4.3047,0;-1.2886,3.54,0;5.3101,14.7204,0;2.8402,13.772,0;4.1942,16.045,0;3.9561,12.4473,0;-.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;8.0456,18.0697,0;7.4013,18.8345,0;8.1058,18.7742,0;-9.7066,-2.9857,0;-8.7662,-3.3258,0;-9.4065,-3.6259,0;3.753,14.6285,0;4.3973,13.8638,0;5.7513,16.1368,0;5.107,16.9016,0;3.0433,11.5907,0;2.399,12.3555,0;-6.3049,6.418,0;-5.3645,6.0778,0;-2.1896,8.4897,0;-1.5453,7.725,0;6.6365,18.1902,0;7.2808,17.4254,0;-8.426,-2.3855,0;-9.3664,-2.0453,0;6.516,16.7811,0;5.8717,17.5459,0;2.2785,10.9464,0;1.6343,11.7112,0;-6.645,5.4776,0;-5.7047,5.1375,0;-1.4249,9.134,0;-.7806,8.3692,0;-8.0859,-1.4451,0;-9.0262,-1.1049,0;1.5138,10.3021,0;.8695,11.0669,0;-6.9852,4.5373,0;-6.0448,4.1971,0;-.6601,9.7783,0;-.0158,9.0135,0;-7.7457,-.5047,0;-8.6861,-.1646,0;.749,9.6578,0;.1047,10.4226,0;-7.3254,3.5969,0;-6.385,3.2567,0;-7.4055,.4356,0;-8.3459,.7758,0;-7.6656,2.6565,0;-6.7252,2.3164,0;-7.0654,1.376,0;-8.0057,1.7162,0;-4.2481,6.2769,0;-3.4834,6.9212,0;-2.1948,5.3917,0;-2.9596,4.7474,0;-3.6039,5.5121,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;
Duplicates	ChEBI188310_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188310_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188310_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188310_s0_p7.sdf