CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI19549 (7145)

Formula C₂₇H₄₅O₉P

MW 544.62

InChIKey ZZFVYSIMDVDSAY-UBXIPSODNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 85

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 9

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 1.98

logP 3.0002

PSA 174.56

MR 139.486

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -502.63426

PM7_Total_Energy_ev -6761.50402

PM7_Electronic_Energy_ev -71243.29097

PM7_Dipole_Debye 5.16982

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.336

PM7_LUMO_Energy_ev -0.356

PM7_COSMO_Area_square_ang 476.96

PM7_COSMO_Volue_cubic_ang 646.12

PM7_Electron_Affinity_ev 0.356

PM7_Ionization_Energy_ev 9.336

PM7_Energy_Gap_ev 8.98

PM7_Global_Hardness_ev 4.49

PM7_Global_Softness_ev 0.22271714922049

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -1.1225

PM7_Electrophilicity_ev 2.615113140311804

OPENEYE_Name [(1~{R})-1-[(1~{R})-1-[(3~{S},5~{R},9~{R},10~{R},13~{R},14~{S},17~{S})-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]-1-hydroxy-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)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@]([C@H](OP(=O)(O)O)CCC(O)(C)C)(O)C)C)C

InChI 1/C27H45O9P/c1-23(2,30)10-9-22(36-37(33,34)35)26(5,31)21-8-13-27(32)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-32H,6-14H2,1-5H3,(H2,33,34,35)/f/h33-34H

InChI_3D 1S/C27H45O9P/c1-23(2,30)10-9-22(36-37(33,34)35)26(5,31)21-8-13-27(32)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-32H,6-14H2,1-5H3,(H2,33,34,35)/t16-,17-,19-,21-,22+,24+,25+,26+,27+/m0/s1

AuxInfo 1/1/N:21,22,18,19,20,6,4,5,23,24,9,8,7,10,1,14,11,2,12,3,13,25,27,16,17,26,15,30,28,33,32,31,29,34,35,36,37/E:(1,2)(33,34,35)/F:21,22,18,19,20,6,4,5,23,24,9,8,7,10,1,14,11,2,12,3,13,25,27,16,17,26,15,30,28,33,32,31,34,35,29,36,37/E:(1,2)(33,34)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s4;s6;;s2s4;s3s10;s5;s6s10;s2s7;s9s11s12;s8s13s15;s16;s17;;;;;s23;s23;s13s20s25;s21s22s24;d3;;s14;s15;s26;s27;;;s25;d29s34s35s36;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;s30;s31;s32;s33;s34;s35;/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;4.8555,5.0105,0;4.0908,4.366,0;7.1493,6.9439,0;2.6036,-1.4989,0;2.8019,5.8952,0;-.5953,-1.6456,0;4.605,.5421,0;3.3262,3.7215,0;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;5.1777,4.6282,0;-1.0876,-1.7334,0;5.0878,.4119,0;3.4142,3.2293,0;6.6748,8.1788,0;3.092,7.7745,0;4.8013,7.0142,0;

Duplicates ChEBI19549

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19549.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19549.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19549.sdf

Formula	C₂₇H₄₅O₉P
MW	544.62
InChIKey	ZZFVYSIMDVDSAY-UBXIPSODNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	85
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	9
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	1.98
logP	3.0002
PSA	174.56
MR	139.486
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-502.63426
PM7_Total_Energy_ev	-6761.50402
PM7_Electronic_Energy_ev	-71243.29097
PM7_Dipole_Debye	5.16982
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.336
PM7_LUMO_Energy_ev	-0.356
PM7_COSMO_Area_square_ang	476.96
PM7_COSMO_Volue_cubic_ang	646.12
PM7_Electron_Affinity_ev	0.356
PM7_Ionization_Energy_ev	9.336
PM7_Energy_Gap_ev	8.98
PM7_Global_Hardness_ev	4.49
PM7_Global_Softness_ev	0.22271714922049
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-1.1225
PM7_Electrophilicity_ev	2.615113140311804
OPENEYE_Name	[(1~{R})-1-[(1~{R})-1-[(3~{S},5~{R},9~{R},10~{R},13~{R},14~{S},17~{S})-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]-1-hydroxy-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)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@]([C@H](OP(=O)(O)O)CCC(O)(C)C)(O)C)C)C
InChI	1/C27H45O9P/c1-23(2,30)10-9-22(36-37(33,34)35)26(5,31)21-8-13-27(32)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-32H,6-14H2,1-5H3,(H2,33,34,35)/f/h33-34H
InChI_3D	1S/C27H45O9P/c1-23(2,30)10-9-22(36-37(33,34)35)26(5,31)21-8-13-27(32)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-32H,6-14H2,1-5H3,(H2,33,34,35)/t16-,17-,19-,21-,22+,24+,25+,26+,27+/m0/s1
AuxInfo	1/1/N:21,22,18,19,20,6,4,5,23,24,9,8,7,10,1,14,11,2,12,3,13,25,27,16,17,26,15,30,28,33,32,31,29,34,35,36,37/E:(1,2)(33,34,35)/F:21,22,18,19,20,6,4,5,23,24,9,8,7,10,1,14,11,2,12,3,13,25,27,16,17,26,15,30,28,33,32,31,34,35,29,36,37/E:(1,2)(33,34)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s5;s4;s6;;s2s4;s3s10;s5;s6s10;s2s7;s9s11s12;s8s13s15;s16;s17;;;;;s23;s23;s13s20s25;s21s22s24;d3;;s14;s15;s26;s27;;;s25;d29s34s35s36;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;s30;s31;s32;s33;s34;s35;/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;4.8555,5.0105,0;4.0908,4.366,0;7.1493,6.9439,0;2.6036,-1.4989,0;2.8019,5.8952,0;-.5953,-1.6456,0;4.605,.5421,0;3.3262,3.7215,0;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;5.1777,4.6282,0;-1.0876,-1.7334,0;5.0878,.4119,0;3.4142,3.2293,0;6.6748,8.1788,0;3.092,7.7745,0;4.8013,7.0142,0;
Duplicates	ChEBI19549
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19549.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19549.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000019500-0000019749/ChEBI19549.sdf