CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187483_s0 (101906)

Formula C₃₄H₆₅O₁₃P

MW 712.85

InChIKey JJJSCQBZLBNEIB-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 48

Number_Rings 1

Number_Bonds 113

Rotat_Bonds 37

Unbranched_Chain 12

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 6.41

logP 4.9936

PSA 219.32

MR 183.812

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -756.55112

PM7_Total_Energy_ev -9074.28152

PM7_Electronic_Energy_ev -117599.73934

PM7_Dipole_Debye 5.05157

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.812

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 588.38

PM7_COSMO_Volue_cubic_ang 927.53

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 9.812

PM7_Energy_Gap_ev 9.08

PM7_Global_Hardness_ev 4.54

PM7_Global_Softness_ev 0.22026431718061673

PM7_Chemical_Potential_ev -5.272

PM7_Electronigativity_ev 5.272

PM7_Back_Donation_Energy_ev -1.135

PM7_Electrophilicity_ev 3.0610114537444932

OPENEYE_Name [(1~{R})-1-(dodecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] tridecanoate

SMILES C(=O)(CCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC(=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)COC(=O)CCCCCCCCCCC

InChI 1/C34H65O13P/c1-3-5-7-9-11-13-15-17-19-21-23-28(36)46-26(24-44-27(35)22-20-18-16-14-12-10-8-6-4-2)25-45-48(42,43)47-34-32(40)30(38)29(37)31(39)33(34)41/h26,29-34,37-41H,3-25H2,1-2H3,(H,42,43)/f/h42H

InChI_3D 1S/C34H65O13P/c1-3-5-7-9-11-13-15-17-19-21-23-28(36)46-26(24-44-27(35)22-20-18-16-14-12-10-8-6-4-2)25-45-48(42,43)47-34-32(40)30(38)29(37)31(39)33(34)41/h26,29-34,37-41H,3-25H2,1-2H3,(H,42,43)/t26-,29-,30-,31+,32+,33-,34-/m1/s1

AuxInfo 1/1/N:10,9,14,13,18,17,22,21,26,25,30,29,31,27,28,23,24,19,20,15,16,11,12,32,33,34,1,2,3,4,5,6,7,8,35,36,38,39,40,41,42,37,43,44,47,45,46,48/E:(30,31)(32,33)(38,39)(40,41)(42,43)/F:10,9,14,13,18,17,22,21,26,25,30,29,31,27,28,23,24,19,20,15,16,11,12,32,33,34,1,2,3,4,5,6,7,8,35,36,38,39,40,41,42,43,37,44,47,45,46,48/E:(30,31)(32,33)(38,39)(40,41)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26;s28s30;;;s32s33;d1;d2;;s3;s4;s5;s6;s7;;s1s32;s2s34;s8;s33;d37s43s46s47;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;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;s30;s31;s31;s32;s32;s33;s33;s34;s38;s39;s40;s41;s42;s43;/rC:2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;9.5674,.7424,0;1.9116,-3.5708,0;3.1245,8.3902,0;3.2788,4.1189,0;8.9231,1.5072,0;2.6764,-2.9265,0;3.7688,7.6254,0;3.9231,3.3541,0;8.2788,2.272,0;3.4412,-2.2822,0;4.4131,6.8606,0;4.5674,2.5893,0;7.6346,3.0367,0;4.2059,-1.6379,0;5.0574,6.0958,0;5.2117,1.8245,0;6.9903,3.8015,0;4.9707,-.9936,0;5.7017,5.3311,0;5.856,1.0598,0;6.346,4.5663,0;5.7355,-.3493,0;6.5003,.295,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-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;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;-.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;9.9498,1.0645,0;9.185,.4202,0;9.8896,.36,0;1.5894,-3.1884,0;2.2337,-3.9532,0;1.5292,-3.8929,0;2.8024,8.7726,0;3.5069,8.7123,0;3.6612,4.441,0;2.8964,3.7967,0;8.5408,1.185,0;9.3055,1.8293,0;2.9985,-3.3089,0;2.3542,-2.5441,0;4.1512,7.9475,0;3.3864,7.3033,0;4.3055,3.6762,0;3.5407,3.0319,0;7.8965,1.9498,0;8.6612,2.5941,0;3.7633,-2.6646,0;3.119,-1.8998,0;4.7955,7.1828,0;4.0307,6.5385,0;4.9498,2.9115,0;4.185,2.2672,0;7.2522,2.7146,0;8.0169,3.3589,0;3.8838,-1.2555,0;4.5281,-2.0203,0;5.4398,6.418,0;4.675,5.7737,0;5.5941,2.1467,0;4.8293,1.5024,0;6.6079,3.4794,0;7.3726,4.1237,0;4.6486,-.6112,0;5.2929,-1.376,0;6.0841,5.6532,0;5.3193,5.0089,0;6.2384,1.3819,0;5.4736,.7376,0;5.9636,4.2441,0;6.7284,4.8884,0;5.4133,.0331,0;6.0576,-.7317,0;6.8224,-.0874,0;6.8827,.6171,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;

Duplicates ChEBI187483_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187483_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187483_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187483_s0.sdf

Formula	C₃₄H₆₅O₁₃P
MW	712.85
InChIKey	JJJSCQBZLBNEIB-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	48
Number_Rings	1
Number_Bonds	113
Rotat_Bonds	37
Unbranched_Chain	12
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	6.41
logP	4.9936
PSA	219.32
MR	183.812
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-756.55112
PM7_Total_Energy_ev	-9074.28152
PM7_Electronic_Energy_ev	-117599.73934
PM7_Dipole_Debye	5.05157
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.812
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	588.38
PM7_COSMO_Volue_cubic_ang	927.53
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	9.812
PM7_Energy_Gap_ev	9.08
PM7_Global_Hardness_ev	4.54
PM7_Global_Softness_ev	0.22026431718061673
PM7_Chemical_Potential_ev	-5.272
PM7_Electronigativity_ev	5.272
PM7_Back_Donation_Energy_ev	-1.135
PM7_Electrophilicity_ev	3.0610114537444932
OPENEYE_Name	[(1~{R})-1-(dodecanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] tridecanoate
SMILES	C(=O)(CCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=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)COC(=O)CCCCCCCCCCC
InChI	1/C34H65O13P/c1-3-5-7-9-11-13-15-17-19-21-23-28(36)46-26(24-44-27(35)22-20-18-16-14-12-10-8-6-4-2)25-45-48(42,43)47-34-32(40)30(38)29(37)31(39)33(34)41/h26,29-34,37-41H,3-25H2,1-2H3,(H,42,43)/f/h42H
InChI_3D	1S/C34H65O13P/c1-3-5-7-9-11-13-15-17-19-21-23-28(36)46-26(24-44-27(35)22-20-18-16-14-12-10-8-6-4-2)25-45-48(42,43)47-34-32(40)30(38)29(37)31(39)33(34)41/h26,29-34,37-41H,3-25H2,1-2H3,(H,42,43)/t26-,29-,30-,31+,32+,33-,34-/m1/s1
AuxInfo	1/1/N:10,9,14,13,18,17,22,21,26,25,30,29,31,27,28,23,24,19,20,15,16,11,12,32,33,34,1,2,3,4,5,6,7,8,35,36,38,39,40,41,42,37,43,44,47,45,46,48/E:(30,31)(32,33)(38,39)(40,41)(42,43)/F:10,9,14,13,18,17,22,21,26,25,30,29,31,27,28,23,24,19,20,15,16,11,12,32,33,34,1,2,3,4,5,6,7,8,35,36,38,39,40,41,42,43,37,44,47,45,46,48/E:(30,31)(32,33)(38,39)(40,41)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s27;s26;s28s30;;;s32s33;d1;d2;;s3;s4;s5;s6;s7;;s1s32;s2s34;s8;s33;d37s43s46s47;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;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;s30;s31;s31;s32;s32;s33;s33;s34;s38;s39;s40;s41;s42;s43;/rC:2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;9.5674,.7424,0;1.9116,-3.5708,0;3.1245,8.3902,0;3.2788,4.1189,0;8.9231,1.5072,0;2.6764,-2.9265,0;3.7688,7.6254,0;3.9231,3.3541,0;8.2788,2.272,0;3.4412,-2.2822,0;4.4131,6.8606,0;4.5674,2.5893,0;7.6346,3.0367,0;4.2059,-1.6379,0;5.0574,6.0958,0;5.2117,1.8245,0;6.9903,3.8015,0;4.9707,-.9936,0;5.7017,5.3311,0;5.856,1.0598,0;6.346,4.5663,0;5.7355,-.3493,0;6.5003,.295,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-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;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;-.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;9.9498,1.0645,0;9.185,.4202,0;9.8896,.36,0;1.5894,-3.1884,0;2.2337,-3.9532,0;1.5292,-3.8929,0;2.8024,8.7726,0;3.5069,8.7123,0;3.6612,4.441,0;2.8964,3.7967,0;8.5408,1.185,0;9.3055,1.8293,0;2.9985,-3.3089,0;2.3542,-2.5441,0;4.1512,7.9475,0;3.3864,7.3033,0;4.3055,3.6762,0;3.5407,3.0319,0;7.8965,1.9498,0;8.6612,2.5941,0;3.7633,-2.6646,0;3.119,-1.8998,0;4.7955,7.1828,0;4.0307,6.5385,0;4.9498,2.9115,0;4.185,2.2672,0;7.2522,2.7146,0;8.0169,3.3589,0;3.8838,-1.2555,0;4.5281,-2.0203,0;5.4398,6.418,0;4.675,5.7737,0;5.5941,2.1467,0;4.8293,1.5024,0;6.6079,3.4794,0;7.3726,4.1237,0;4.6486,-.6112,0;5.2929,-1.376,0;6.0841,5.6532,0;5.3193,5.0089,0;6.2384,1.3819,0;5.4736,.7376,0;5.9636,4.2441,0;6.7284,4.8884,0;5.4133,.0331,0;6.0576,-.7317,0;6.8224,-.0874,0;6.8827,.6171,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
Duplicates	ChEBI187483_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187483_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187483_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187483_s0.sdf