CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI40454_s0_p0_t0 (12900)

Formula C₁₅H₂₄N₆O₁₂P₂

MW 542.34

InChIKey RWKGFPAOGGTNJU-AWQQPXRPNA-O

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 18

HB_Donor 9

HB_Acceptor 10

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -4.17

logP -1.9039

PSA 296.61

MR 116.342

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -520.16387

PM7_Total_Energy_ev -7181.08857

PM7_Electronic_Energy_ev -66059.89244

PM7_Dipole_Debye 5.12035

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.502

PM7_LUMO_Energy_ev -1.299

PM7_COSMO_Area_square_ang 406.75

PM7_COSMO_Volue_cubic_ang 554.74

PM7_Electron_Affinity_ev 1.299

PM7_Ionization_Energy_ev 9.502

PM7_Energy_Gap_ev 8.203

PM7_Global_Hardness_ev 4.1015

PM7_Global_Softness_ev 0.2438132390588809

PM7_Chemical_Potential_ev -5.4005

PM7_Electronigativity_ev 5.4005

PM7_Back_Donation_Energy_ev -1.025375

PM7_Electrophilicity_ev 3.5554553517005973

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2~{R},3~{R},4~{S})-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate

SMILES c1[n-]c(c-2nc[n+](c2n1)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CN4)O)O)O)O)N

Canonical_SMILES O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OC[C@H]2NC[C@@H]([C@@H]2O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2N

InChI 1/C15H23N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H3-,16,18,19,26,27,28,29)/q-1/p+1/fC15H24N6O12P2/h26,28H,16H2/q

InChI_3D 1S/C15H25N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3,16H2,(H,18,19)(H,26,27)(H,28,29)/t6-,7+,8-,10-,11-,12-,15-/m1/s1

AuxInfo 1/6/N:6,14,15,1,2,11,7,12,3,8,9,10,4,5,13,21,19,16,17,18,20,25,26,27,28,22,29,23,30,31,32,24,33,34,35/E:(26,27)(28,29)/F:6,14,15,1,2,11,7,12,3,8,9,10,4,5,13,21,19,16,17,18,20,25,26,27,28,29,22,30,23,31,32,24,33,34,35/CRV:18-1/rA:59cCCCCCCCCCCCCCCCN-NNNN+NOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;;s9;s8;s9;s10;s11;s12;s1s4;d1s5;d2s3;s6s11;s2d5s13;s4;;;s12s13;s7;s8;s9;s10;;;s14;s15;;d22s29s31s33;d23s30s32s33;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s19;s21;s21;s25;s26;s27;s28;s29;s30;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;-4.7488,-10.838,0;-4.2498,-11.7045,0;-3.2705,-11.4948,0;1.965,-4.3904,0;2.6343,-3.6455,0;-3.1649,-10.4989,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-2.6248,-8.8343,0;.512,-5.6468,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;-4.0831,-10.0913,0;1.8258,-1.8263,0;0,1,0;-2.9588,-6.6233,0;.846,-7.8578,0;1.1523,-2.9869,0;-3.708,-13.3685,0;-1.5205,-11.4951,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6989,-5.9807,0;-.4138,-8.5003,0;-2.3162,-7.8831,0;.2034,-6.598,0;-1.0564,-7.2405,0;-2.0076,-6.9319,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-5.1531,-11.1322,0;-5.0844,-10.4674,0;-4.7067,-11.9078,0;-3.2179,-11.9921,0;1.7146,-4.8232,0;2.969,-4.017,0;-2.6759,-10.6029,0;.5628,-3.8795,0;2.5917,-2.5743,0;-3.1004,-8.68,0;-2.1492,-8.9886,0;.9876,-5.8011,0;.0365,-5.4925,0;-4.1885,-9.6025,0;-.433,1.25,0;.433,1.25,0;-4.0424,-13.7403,0;-1.2706,-11.9281,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-2.0337,-5.6093,0;-.0791,-8.8718,0;

Duplicates ChEBI40454_s0_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40454_s0_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40454_s0_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40454_s0_p0_t0.sdf

Formula	C₁₅H₂₄N₆O₁₂P₂
MW	542.34
InChIKey	RWKGFPAOGGTNJU-AWQQPXRPNA-O
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	18
HB_Donor	9
HB_Acceptor	10
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-4.17
logP	-1.9039
PSA	296.61
MR	116.342
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-520.16387
PM7_Total_Energy_ev	-7181.08857
PM7_Electronic_Energy_ev	-66059.89244
PM7_Dipole_Debye	5.12035
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.502
PM7_LUMO_Energy_ev	-1.299
PM7_COSMO_Area_square_ang	406.75
PM7_COSMO_Volue_cubic_ang	554.74
PM7_Electron_Affinity_ev	1.299
PM7_Ionization_Energy_ev	9.502
PM7_Energy_Gap_ev	8.203
PM7_Global_Hardness_ev	4.1015
PM7_Global_Softness_ev	0.2438132390588809
PM7_Chemical_Potential_ev	-5.4005
PM7_Electronigativity_ev	5.4005
PM7_Back_Donation_Energy_ev	-1.025375
PM7_Electrophilicity_ev	3.5554553517005973
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-ium-1-id-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2~{R},3~{R},4~{S})-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate
SMILES	c1[n-]c(c-2nc[n+](c2n1)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(CN4)O)O)O)O)N
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OC[C@H]2NC[C@@H]([C@@H]2O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1nc[nH]c2N
InChI	1/C15H23N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H3-,16,18,19,26,27,28,29)/q-1/p+1/fC15H24N6O12P2/h26,28H,16H2/q
InChI_3D	1S/C15H25N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3,16H2,(H,18,19)(H,26,27)(H,28,29)/t6-,7+,8-,10-,11-,12-,15-/m1/s1
AuxInfo	1/6/N:6,14,15,1,2,11,7,12,3,8,9,10,4,5,13,21,19,16,17,18,20,25,26,27,28,22,29,23,30,31,32,24,33,34,35/E:(26,27)(28,29)/F:6,14,15,1,2,11,7,12,3,8,9,10,4,5,13,21,19,16,17,18,20,25,26,27,28,29,22,30,23,31,32,24,33,34,35/CRV:18-1/rA:59cCCCCCCCCCCCCCCCN-NNNN+NOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;;s6;s7;;s9;s8;s9;s10;s11;s12;s1s4;d1s5;d2s3;s6s11;s2d5s13;s4;;;s12s13;s7;s8;s9;s10;;;s14;s15;;d22s29s31s33;d23s30s32s33;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s19;s21;s21;s25;s26;s27;s28;s29;s30;/rC:-.868,-1.5137,0;2.4178,-1.0115,0;.868,-.5079,0;;.868,-1.515,0;-4.7488,-10.838,0;-4.2498,-11.7045,0;-3.2705,-11.4948,0;1.965,-4.3904,0;2.6343,-3.6455,0;-3.1649,-10.4989,0;1.0521,-3.9822,0;2.1348,-2.7774,0;-2.6248,-8.8343,0;.512,-5.6468,0;-.868,-.5079,0;0,-2.0116,0;1.8258,-.1969,0;-4.0831,-10.0913,0;1.8258,-1.8263,0;0,1,0;-2.9588,-6.6233,0;.846,-7.8578,0;1.1523,-2.9869,0;-3.708,-13.3685,0;-1.5205,-11.4951,0;3.3809,-5.4188,0;4.0507,-2.6177,0;-1.6989,-5.9807,0;-.4138,-8.5003,0;-2.3162,-7.8831,0;.2034,-6.598,0;-1.0564,-7.2405,0;-2.0076,-6.9319,0;-.1052,-7.5492,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;-5.1531,-11.1322,0;-5.0844,-10.4674,0;-4.7067,-11.9078,0;-3.2179,-11.9921,0;1.7146,-4.8232,0;2.969,-4.017,0;-2.6759,-10.6029,0;.5628,-3.8795,0;2.5917,-2.5743,0;-3.1004,-8.68,0;-2.1492,-8.9886,0;.9876,-5.8011,0;.0365,-5.4925,0;-4.1885,-9.6025,0;-.433,1.25,0;.433,1.25,0;-4.0424,-13.7403,0;-1.2706,-11.9281,0;3.3287,-5.9161,0;4.5074,-2.8213,0;-2.0337,-5.6093,0;-.0791,-8.8718,0;
Duplicates	ChEBI40454_s0_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40454_s0_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40454_s0_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000040250-0000040499/ChEBI40454_s0_p0_t0.sdf