CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19799 (7169)

Formula C₂₇H₄₅O₁₀P

MW 560.62

InChIKey VQMWDPXOYFYYKP-YNDYHMGXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 83

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 86

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 10

ONatoms 10

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 0.85

logP 1.971

PSA 194.79

MR 140.648

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -547.25326

PM7_Total_Energy_ev -7057.09224

PM7_Electronic_Energy_ev -73622.53974

PM7_Dipole_Debye 6.5664

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.555

PM7_LUMO_Energy_ev -0.548

PM7_COSMO_Area_square_ang 501.77

PM7_COSMO_Volue_cubic_ang 668.2

PM7_Electron_Affinity_ev 0.548

PM7_Ionization_Energy_ev 9.555

PM7_Energy_Gap_ev 9.007

PM7_Global_Hardness_ev 4.5035

PM7_Global_Softness_ev 0.22204951704230044

PM7_Chemical_Potential_ev -5.0515

PM7_Electronigativity_ev 5.0515

PM7_Back_Donation_Energy_ev -1.125875

PM7_Electrophilicity_ev 2.8330911790829356

OPENEYE_Name [(1~{R})-4-hydroxy-1-[(1~{R})-1-hydroxy-1-[(2~{S},3~{R},5~{R},9~{R},10~{R},13~{R},14~{S},17~{S})-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-pentyl] dihydrogen phosphate

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

Canonical_SMILES O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@H](OP(=O)(O)O)CCC(O)(C)C)(O)C)C

InChI 1/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/f/h34-35H

InChI_3D 1S/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1

AuxInfo 1/1/N:21,22,19,18,20,4,5,23,24,7,6,1,8,9,10,2,11,3,13,14,12,25,27,17,16,26,15,28,30,31,34,33,32,29,35,36,37,38/E:(1,2)(34,35,36)/F:21,22,19,18,20,4,5,23,24,7,6,1,8,9,10,2,11,3,13,14,12,25,27,17,16,26,15,28,30,31,34,33,32,35,36,29,37,38/E:(1,2)(34,35)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s4;;;s2s4;s3s8;s5;s8;s9s13;s2s6;s7s12s15;s9s10s11;s16;s17;;;;;s23;s23;s12s20s25;s21s22s24;d3;;s13;s14;s15;s26;s27;;;s25;d29s35s36s37;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s30;s31;s32;s33;s34;s35;s36;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;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;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;4.8555,5.0105,0;4.0908,4.366,0;7.1493,6.9439,0;2.6036,-1.4989,0;2.8019,5.8952,0;-.5953,-1.6456,0;-1.7228,.6983,0;4.605,.5421,0;3.3262,3.7215,0;7.7938,6.1793,0;2.922,7.3043,0;4.3311,7.1842,0;4.211,5.7751,0;3.5665,6.5397,0;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;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;5.1777,4.6282,0;-1.0876,-1.7334,0;-2.045,1.0807,0;5.0878,.4119,0;3.4141,3.2293,0;8.286,6.2672,0;3.092,7.7745,0;4.8013,7.0142,0;

Duplicates ChEBI19799

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19799.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19799.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19799.sdf

Formula	C₂₇H₄₅O₁₀P
MW	560.62
InChIKey	VQMWDPXOYFYYKP-YNDYHMGXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	83
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	86
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	10
ONatoms	10
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	0.85
logP	1.971
PSA	194.79
MR	140.648
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-547.25326
PM7_Total_Energy_ev	-7057.09224
PM7_Electronic_Energy_ev	-73622.53974
PM7_Dipole_Debye	6.5664
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.555
PM7_LUMO_Energy_ev	-0.548
PM7_COSMO_Area_square_ang	501.77
PM7_COSMO_Volue_cubic_ang	668.2
PM7_Electron_Affinity_ev	0.548
PM7_Ionization_Energy_ev	9.555
PM7_Energy_Gap_ev	9.007
PM7_Global_Hardness_ev	4.5035
PM7_Global_Softness_ev	0.22204951704230044
PM7_Chemical_Potential_ev	-5.0515
PM7_Electronigativity_ev	5.0515
PM7_Back_Donation_Energy_ev	-1.125875
PM7_Electrophilicity_ev	2.8330911790829356
OPENEYE_Name	[(1~{R})-4-hydroxy-1-[(1~{R})-1-hydroxy-1-[(2~{S},3~{R},5~{R},9~{R},10~{R},13~{R},14~{S},17~{S})-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-pentyl] dihydrogen phosphate
SMILES	C1=C2C(CCC3(C2(CCC3C(C)(C(CCC(C)(C)O)OP(=O)(O)O)O)O)C)C4(CC(C(CC4C1=O)O)O)C
Canonical_SMILES	O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@]([C@H](OP(=O)(O)O)CCC(O)(C)C)(O)C)C
InChI	1/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/f/h34-35H
InChI_3D	1S/C27H45O10P/c1-23(2,31)9-8-22(37-38(34,35)36)26(5,32)21-7-11-27(33)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-33H,6-11,13-14H2,1-5H3,(H2,34,35,36)/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
AuxInfo	1/1/N:21,22,19,18,20,4,5,23,24,7,6,1,8,9,10,2,11,3,13,14,12,25,27,17,16,26,15,28,30,31,34,33,32,29,35,36,37,38/E:(1,2)(34,35,36)/F:21,22,19,18,20,4,5,23,24,7,6,1,8,9,10,2,11,3,13,14,12,25,27,17,16,26,15,28,30,31,34,33,32,35,36,29,37,38/E:(1,2)(34,35)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s5;s4;;;s2s4;s3s8;s5;s8;s9s13;s2s6;s7s12s15;s9s10s11;s16;s17;;;;;s23;s23;s12s20s25;s21s22s24;d3;;s13;s14;s15;s26;s27;;;s25;d29s35s36s37;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s30;s31;s32;s33;s34;s35;s36;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;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;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;4.8555,5.0105,0;4.0908,4.366,0;7.1493,6.9439,0;2.6036,-1.4989,0;2.8019,5.8952,0;-.5953,-1.6456,0;-1.7228,.6983,0;4.605,.5421,0;3.3262,3.7215,0;7.7938,6.1793,0;2.922,7.3043,0;4.3311,7.1842,0;4.211,5.7751,0;3.5665,6.5397,0;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;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;5.1777,4.6282,0;-1.0876,-1.7334,0;-2.045,1.0807,0;5.0878,.4119,0;3.4141,3.2293,0;8.286,6.2672,0;3.092,7.7745,0;4.8013,7.0142,0;
Duplicates	ChEBI19799
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19799.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19799.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019750-0000019999/ChEBI19799.sdf