CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19954 (7183)

Formula C₂₉H₄₇O₁₀P

MW 586.66

InChIKey MYOZIWALDKJCBG-QQYWGXKINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 90

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.55

logP 3.4269

PSA 180.63

MR 149.186

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -554.49411

PM7_Total_Energy_ev -7330.28598

PM7_Electronic_Energy_ev -77522.66338

PM7_Dipole_Debye 3.25333

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.935

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 538.44

PM7_COSMO_Volue_cubic_ang 704.32

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 9.935

PM7_Energy_Gap_ev 9.48

PM7_Global_Hardness_ev 4.74

PM7_Global_Softness_ev 0.2109704641350211

PM7_Chemical_Potential_ev -5.195

PM7_Electronigativity_ev 5.195

PM7_Back_Donation_Energy_ev -1.185

PM7_Electrophilicity_ev 2.8468380801687765

OPENEYE_Name [(2~{S},3~{R},5~{R},9~{R},10~{R},13~{R},14~{S},17~{R})-17-[(1~{S},2~{R})-2,5-dihydroxy-1,5-dimethyl-hexyl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] acetate

SMILES C1=C2C(CCC3(C2(CCC3C(C)C(CCC(C)(C)O)O)O)C)C4(CC(C(CC4C1=O)OC(=O)C)OP(=O)(O)O)C

Canonical_SMILES CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@@H]([C@]2(C[C@@H]1OP(=O)(O)O)C)CC[C@]1([C@@]3(O)CC[C@@H]1[C@@H]([C@@H](CCC(O)(C)C)O)C)C

InChI 1/C29H47O10P/c1-16(22(31)9-10-26(3,4)33)18-8-12-29(34)20-13-23(32)21-14-24(38-17(2)30)25(39-40(35,36)37)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21-22,24-25,31,33-34H,7-12,14-15H2,1-6H3,(H2,35,36,37)/f/h35-36H

InChI_3D 1S/C29H47O10P/c1-16(22(31)9-10-26(3,4)33)18-8-12-29(34)20-13-23(32)21-14-24(38-17(2)30)25(39-40(35,36)37)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21-22,24-25,31,33-34H,7-12,14-15H2,1-6H3,(H2,35,36,37)/t16-,18+,19-,21-,22+,24+,25-,27+,28+,29+/m0/s1

AuxInfo 1/1/N:22,19,23,24,21,20,5,6,25,26,8,7,1,9,10,27,4,13,11,2,12,28,3,14,15,29,18,17,16,31,34,30,35,33,32,36,37,38,39,40/E:(3,4)(35,36,37)/F:22,19,23,24,21,20,5,6,25,26,8,7,1,9,10,27,4,13,11,2,12,28,3,14,15,29,18,17,16,31,34,30,35,33,36,37,32,38,39,40/E:(3,4)(35,36)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s5;;;s2s5;s3s9;s6;s9;s10s14;s2s7;s8s13s16;s10s11s12;s4;s17;s18;;;;;s25;s13s22;s25s27;s23s24s26;d3;d4;;s16;s28;s29;;;s4s14;s15;d32s36s37s39;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s33;s34;s35;s36;s37;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;.049,-2.4104,0;2.5967,2.5196,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;0,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;1.7358,1.0056,0;-.2912,-3.3508,0;5.2163,2.0206,0;2.6037,.5088,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;5.6201,5.655,0;6.3847,6.2994,0;4.0908,4.366,0;4.8555,5.0105,0;7.1493,6.9439,0;2.6036,-1.4989,0;1.0334,-2.2348,0;-3.6917,.3472,0;4.605,.5421,0;4.211,5.7751,0;7.7938,6.1793,0;-2.8829,1.5072,0;-2.5317,-.4617,0;-.5953,-1.6456,0;-1.7228,.6983,0;-2.7073,.5228,0;3.9075,-.2483,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;-.1728,1.4748,0;.179,-3.5209,0;-.7614,-3.1807,0;-.4613,-3.821,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;5.2978,6.0373,0;5.9423,5.2726,0;6.0624,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;5.1777,4.6282,0;5.0878,.4119,0;4.3809,6.2453,0;8.286,6.2672,0;-3.353,1.6773,0;-2.0615,-.6318,0;

Duplicates ChEBI19954

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19954.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19954.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19954.sdf

Formula	C₂₉H₄₇O₁₀P
MW	586.66
InChIKey	MYOZIWALDKJCBG-QQYWGXKINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	90
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.55
logP	3.4269
PSA	180.63
MR	149.186
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-554.49411
PM7_Total_Energy_ev	-7330.28598
PM7_Electronic_Energy_ev	-77522.66338
PM7_Dipole_Debye	3.25333
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.935
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	538.44
PM7_COSMO_Volue_cubic_ang	704.32
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	9.935
PM7_Energy_Gap_ev	9.48
PM7_Global_Hardness_ev	4.74
PM7_Global_Softness_ev	0.2109704641350211
PM7_Chemical_Potential_ev	-5.195
PM7_Electronigativity_ev	5.195
PM7_Back_Donation_Energy_ev	-1.185
PM7_Electrophilicity_ev	2.8468380801687765
OPENEYE_Name	[(2~{S},3~{R},5~{R},9~{R},10~{R},13~{R},14~{S},17~{R})-17-[(1~{S},2~{R})-2,5-dihydroxy-1,5-dimethyl-hexyl]-14-hydroxy-10,13-dimethyl-6-oxo-2-phosphonooxy-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] acetate
SMILES	C1=C2C(CCC3(C2(CCC3C(C)C(CCC(C)(C)O)O)O)C)C4(CC(C(CC4C1=O)OC(=O)C)OP(=O)(O)O)C
Canonical_SMILES	CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@@H]([C@]2(C[C@@H]1OP(=O)(O)O)C)CC[C@]1([C@@]3(O)CC[C@@H]1[C@@H]([C@@H](CCC(O)(C)C)O)C)C
InChI	1/C29H47O10P/c1-16(22(31)9-10-26(3,4)33)18-8-12-29(34)20-13-23(32)21-14-24(38-17(2)30)25(39-40(35,36)37)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21-22,24-25,31,33-34H,7-12,14-15H2,1-6H3,(H2,35,36,37)/f/h35-36H
InChI_3D	1S/C29H47O10P/c1-16(22(31)9-10-26(3,4)33)18-8-12-29(34)20-13-23(32)21-14-24(38-17(2)30)25(39-40(35,36)37)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21-22,24-25,31,33-34H,7-12,14-15H2,1-6H3,(H2,35,36,37)/t16-,18+,19-,21-,22+,24+,25-,27+,28+,29+/m0/s1
AuxInfo	1/1/N:22,19,23,24,21,20,5,6,25,26,8,7,1,9,10,27,4,13,11,2,12,28,3,14,15,29,18,17,16,31,34,30,35,33,32,36,37,38,39,40/E:(3,4)(35,36,37)/F:22,19,23,24,21,20,5,6,25,26,8,7,1,9,10,27,4,13,11,2,12,28,3,14,15,29,18,17,16,31,34,30,35,33,36,37,32,38,39,40/E:(3,4)(35,36)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s6;s5;;;s2s5;s3s9;s6;s9;s10s14;s2s7;s8s13s16;s10s11s12;s4;s17;s18;;;;;s25;s13s22;s25s27;s23s24s26;d3;d4;;s16;s28;s29;;;s4s14;s15;d32s36s37s39;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s28;s33;s34;s35;s36;s37;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;.049,-2.4104,0;2.5967,2.5196,0;6.0928,2.5162,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,-.4977,0;.8679,1.5135,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;0,1.0056,0;4.3477,1.5084,0;4.349,2.5184,0;1.7358,1.0056,0;-.2912,-3.3508,0;5.2163,2.0206,0;2.6037,.5088,0;3.4464,5.1306,0;6.5048,7.7085,0;7.9139,7.5884,0;5.6201,5.655,0;6.3847,6.2994,0;4.0908,4.366,0;4.8555,5.0105,0;7.1493,6.9439,0;2.6036,-1.4989,0;1.0334,-2.2348,0;-3.6917,.3472,0;4.605,.5421,0;4.211,5.7751,0;7.7938,6.1793,0;-2.8829,1.5072,0;-2.5317,-.4617,0;-.5953,-1.6456,0;-1.7228,.6983,0;-2.7073,.5228,0;3.9075,-.2483,0;2.1045,2.4317,0;2.4257,2.9894,0;6.2659,2.9853,0;6.585,2.428,0;6.5915,1.5055,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;1.1888,-.8812,0;.5468,-.881,0;.5458,1.8959,0;1.19,1.8959,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;-.1728,1.4748,0;.179,-3.5209,0;-.7614,-3.1807,0;-.4613,-3.821,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;2.8521,.9427,0;3.0376,.2604,0;2.3553,.0749,0;3.0641,4.8083,0;3.8287,5.4528,0;3.1241,5.5129,0;6.1225,7.3863,0;6.8871,8.0308,0;6.1826,8.0908,0;7.5917,7.9707,0;8.2362,7.2061,0;8.2962,7.9107,0;5.2978,6.0373,0;5.9423,5.2726,0;6.0624,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;5.1777,4.6282,0;5.0878,.4119,0;4.3809,6.2453,0;8.286,6.2672,0;-3.353,1.6773,0;-2.0615,-.6318,0;
Duplicates	ChEBI19954
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19954.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19954.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19954.sdf