CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19567 (7147)

Formula C₂₇H₄₅O₈P

MW 528.62

InChIKey AOKIBCRWTSJHIE-MJHPXVFFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.98

logP 3.8853

PSA 154.33

MR 138.287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -469.12389

PM7_Total_Energy_ev -6466.87553

PM7_Electronic_Energy_ev -65955.08978

PM7_Dipole_Debye 4.11913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.882

PM7_LUMO_Energy_ev -0.41

PM7_COSMO_Area_square_ang 496.8

PM7_COSMO_Volue_cubic_ang 655.45

PM7_Electron_Affinity_ev 0.41

PM7_Ionization_Energy_ev 9.882

PM7_Energy_Gap_ev 9.472

PM7_Global_Hardness_ev 4.736

PM7_Global_Softness_ev 0.21114864864864866

PM7_Chemical_Potential_ev -5.146

PM7_Electronigativity_ev 5.146

PM7_Back_Donation_Energy_ev -1.184

PM7_Electrophilicity_ev 2.7957470439189187

OPENEYE_Name [(1~{R})-1-[(1~{S})-1-[(3~{S},5~{R},9~{R},10~{R},13~{R},14~{S},17~{R})-3,14-dihydroxy-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-hydroxy-4-methyl-pentyl] dihydrogen phosphate

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

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

InChI 1/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/f/h32-33H

InChI_3D 1S/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1

AuxInfo 1/1/N:20,21,22,18,19,6,4,5,23,24,9,8,7,10,1,25,14,13,11,2,12,3,26,27,16,17,15,30,28,32,31,29,33,34,35,36/E:(2,3)(32,33,34)/F:20,21,22,18,19,6,4,5,23,24,9,8,7,10,1,25,14,13,11,2,12,3,26,27,16,17,15,30,28,32,31,33,34,29,35,36/E:(2,3)(32,33)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s4;s6;;s2s4;s3s10;s5;s6s10;s2s7;s9s11s12;s8s13s15;s16;s17;;;;;s23;s13s20;s23s25;s21s22s24;d3;;s14;s15;s27;;;s26;d29s33s34s35;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;s26;s30;s31;s32;s33;s34;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;5.6201,5.6549,0;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;2.8019,5.8952,0;-.5953,-1.6456,0;4.605,.5421,0;6.5048,7.7085,0;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;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5015,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;5.2978,6.0373,0;5.9423,5.2726,0;6.0625,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;5.1777,4.6282,0;-1.0876,-1.7334,0;5.0878,.4119,0;6.6748,8.1788,0;3.092,7.7745,0;4.8013,7.0142,0;

Duplicates ChEBI19567

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19567.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19567.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19567.sdf

Formula	C₂₇H₄₅O₈P
MW	528.62
InChIKey	AOKIBCRWTSJHIE-MJHPXVFFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.98
logP	3.8853
PSA	154.33
MR	138.287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-469.12389
PM7_Total_Energy_ev	-6466.87553
PM7_Electronic_Energy_ev	-65955.08978
PM7_Dipole_Debye	4.11913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.882
PM7_LUMO_Energy_ev	-0.41
PM7_COSMO_Area_square_ang	496.8
PM7_COSMO_Volue_cubic_ang	655.45
PM7_Electron_Affinity_ev	0.41
PM7_Ionization_Energy_ev	9.882
PM7_Energy_Gap_ev	9.472
PM7_Global_Hardness_ev	4.736
PM7_Global_Softness_ev	0.21114864864864866
PM7_Chemical_Potential_ev	-5.146
PM7_Electronigativity_ev	5.146
PM7_Back_Donation_Energy_ev	-1.184
PM7_Electrophilicity_ev	2.7957470439189187
OPENEYE_Name	[(1~{R})-1-[(1~{S})-1-[(3~{S},5~{R},9~{R},10~{R},13~{R},14~{S},17~{R})-3,14-dihydroxy-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-hydroxy-4-methyl-pentyl] dihydrogen phosphate
SMILES	C1=C2C(CCC3(C2(CCC3C(C)C(CCC(C)(C)O)OP(=O)(O)O)O)C)C4(CCC(CC4C1=O)O)C
Canonical_SMILES	O[C@H]1CC[C@]2([C@@H](C1)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@@H]([C@H](OP(=O)(O)O)CCC(O)(C)C)C)C)C
InChI	1/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/f/h32-33H
InChI_3D	1S/C27H45O8P/c1-16(23(35-36(32,33)34)9-10-24(2,3)30)18-8-13-27(31)20-15-22(29)21-14-17(28)6-11-25(21,4)19(20)7-12-26(18,27)5/h15-19,21,23,28,30-31H,6-14H2,1-5H3,(H2,32,33,34)/t16-,17-,18+,19-,21-,23+,25+,26+,27+/m0/s1
AuxInfo	1/1/N:20,21,22,18,19,6,4,5,23,24,9,8,7,10,1,25,14,13,11,2,12,3,26,27,16,17,15,30,28,32,31,29,33,34,35,36/E:(2,3)(32,33,34)/F:20,21,22,18,19,6,4,5,23,24,9,8,7,10,1,25,14,13,11,2,12,3,26,27,16,17,15,30,28,32,31,33,34,29,35,36/E:(2,3)(32,33)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s4;s6;;s2s4;s3s10;s5;s6s10;s2s7;s9s11s12;s8s13s15;s16;s17;;;;;s23;s13s20;s23s25;s21s22s24;d3;;s14;s15;s27;;;s26;d29s33s34s35;s1;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;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;s26;s30;s31;s32;s33;s34;/rC:3.4748,.0023,0;3.4759,1.0071,0;2.6037,-.4989,0;2.5967,2.5196,0;6.0928,2.5162,0;0,1.0056,0;6.0915,1.5061,0;3.4743,3.0237,0;.8679,1.5135,0;.8679,-.4977,0;2.6012,1.5123,0;1.7371,0,0;5.2187,3.0279,0;;4.3477,1.5084,0;1.7358,1.0056,0;4.349,2.5184,0;2.6037,.5088,0;5.2163,2.0206,0;3.4464,5.1306,0;7.7938,6.1793,0;7.9139,7.5884,0;5.6201,5.6549,0;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;2.8019,5.8952,0;-.5953,-1.6456,0;4.605,.5421,0;6.5048,7.7085,0;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;-.4922,.9178,0;-.1728,1.4748,0;6.5915,1.5054,0;6.0908,1.0061,0;3.1535,3.4072,0;3.796,3.4064,0;.5458,1.8959,0;1.19,1.8959,0;1.1888,-.8812,0;.5468,-.881,0;3.0337,1.7632,0;1.3044,.2505,0;5.5408,3.4103,0;-.4925,.0863,0;2.8521,.9427,0;2.3553,.0749,0;3.0376,.2604,0;4.9674,1.5869,0;5.4652,2.4542,0;5.6499,1.7717,0;3.8287,5.4528,0;3.0641,4.8083,0;3.1241,5.5129,0;7.4115,5.8571,0;8.1761,6.5015,0;8.116,5.797,0;8.2362,7.2061,0;7.5917,7.9707,0;8.2962,7.9107,0;5.2978,6.0373,0;5.9423,5.2726,0;6.0625,6.6817,0;6.7069,5.9171,0;3.7085,4.0437,0;5.1777,4.6282,0;-1.0876,-1.7334,0;5.0878,.4119,0;6.6748,8.1788,0;3.092,7.7745,0;4.8013,7.0142,0;
Duplicates	ChEBI19567
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19567.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19567.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19567.sdf