CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28942_s0 (8502)

Formula C₁₅H₂₅N₃O₁₆P₂

MW 565.32

InChIKey LPDVOGSOHMFOFB-BNWFQBBXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 19

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP -4.29

logP -3.7094

PSA 325.56

MR 111.014

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -761.9179

PM7_Total_Energy_ev -7819.07886

PM7_Electronic_Energy_ev -72553.10657

PM7_Dipole_Debye 7.59905

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.396

PM7_LUMO_Energy_ev -1.273

PM7_COSMO_Area_square_ang 409.37

PM7_COSMO_Volue_cubic_ang 552.29

PM7_Electron_Affinity_ev 1.273

PM7_Ionization_Energy_ev 9.396

PM7_Energy_Gap_ev 8.123

PM7_Global_Hardness_ev 4.0615

PM7_Global_Softness_ev 0.24621445278837867

PM7_Chemical_Potential_ev -5.3345

PM7_Electronigativity_ev 5.3345

PM7_Back_Donation_Energy_ev -1.015375

PM7_Electrophilicity_ev 3.503248830481349

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-ium-3-id-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate

SMILES c1c[n+](c(=O)[n-]c1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O

Canonical_SMILES OC[C@H]1O[C@H](O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc([nH]c2=O)N)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H4,16,17,25,26,27,28,29)/f/h26,28H,16H2

InChI_3D 1S/C15H26N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H3,16,17,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1

AuxInfo 1/6/N:1,2,15,14,11,10,3,6,7,5,8,9,12,13,4,18,16,17,29,25,26,24,27,28,19,21,31,20,30,33,22,23,32,34,36,35/E:(26,27)(28,29)/F:1,2,15,14,11,10,3,6,7,5,8,9,12,13,4,18,16,17,29,25,26,24,27,28,19,31,21,30,20,33,22,23,32,34,36,35/rA:61cCCCCCCCCCCCCCCCN-N+NOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s5;;s7;s5;s7;s6;s8;s9;s10;s11;s3s4;d2s4s12;s3;d4;;;s10s12;s11s13;s5;s6;s7;s8;s9;s15;;;s13;s14;;d20s30s32s34;d21s31s33s34;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s18;s18;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-8.1466,1.6,0;-8.4927,2.5383,0;.2075,3.9942,0;1.0743,3.4926,0;-7.162,1.425,0;-.5345,3.324,0;-7.8477,3.3092,0;.8674,2.5126,0;-6.517,2.1959,0;-2.0522,2.4528,0;-7.258,4.9569,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.2803,4.0589,0;-3.2889,.5898,0;-.1318,2.4083,0;-6.8566,3.142,0;-8.1458,-.15,0;-10.0053,1.6582,0;1.2364,5.4098,0;2.739,2.9527,0;-5.646,.5507,0;-6.9211,5.8984,0;-3.9152,3.6895,0;-4.654,.9592,0;-5.6497,2.6938,0;-2.9195,1.9549,0;-4.2846,2.3243,0;-4.7825,3.1916,0;-3.7868,1.4571,0;-.4327,-.2506,0;-.4337,1.2538,0;-8.6388,1.512,0;-8.815,2.9205,0;-.1643,4.3285,0;1.2778,3.9493,0;-7.3333,.9552,0;-.8282,3.7286,0;-8.2816,3.5578,0;1.3647,2.4607,0;-6.1958,1.8127,0;-1.8033,2.0191,0;-2.3012,2.8864,0;-7.7288,5.1254,0;-6.7873,4.7884,0;.4344,-1.7476,0;1.3004,-1.7476,0;-8.5786,-.4002,0;-10.4391,1.9067,0;1.0331,5.8666,0;3.1103,3.2875,0;-5.6458,.0507,0;-7.2445,6.2797,0;-3.914,4.1895,0;-4.6553,.4592,0;

Duplicates ChEBI28942_s0;ChEBI35242_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28942_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28942_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28942_s0.sdf

Formula	C₁₅H₂₅N₃O₁₆P₂
MW	565.32
InChIKey	LPDVOGSOHMFOFB-BNWFQBBXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	19
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	-4.29
logP	-3.7094
PSA	325.56
MR	111.014
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-761.9179
PM7_Total_Energy_ev	-7819.07886
PM7_Electronic_Energy_ev	-72553.10657
PM7_Dipole_Debye	7.59905
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.396
PM7_LUMO_Energy_ev	-1.273
PM7_COSMO_Area_square_ang	409.37
PM7_COSMO_Volue_cubic_ang	552.29
PM7_Electron_Affinity_ev	1.273
PM7_Ionization_Energy_ev	9.396
PM7_Energy_Gap_ev	8.123
PM7_Global_Hardness_ev	4.0615
PM7_Global_Softness_ev	0.24621445278837867
PM7_Chemical_Potential_ev	-5.3345
PM7_Electronigativity_ev	5.3345
PM7_Back_Donation_Energy_ev	-1.015375
PM7_Electrophilicity_ev	3.503248830481349
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(4-amino-2-oxo-pyrimidin-1-ium-3-id-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] hydrogen phosphate
SMILES	c1c[n+](c(=O)[n-]c1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Canonical_SMILES	OC[C@H]1O[C@H](O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc([nH]c2=O)N)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H25N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H4,16,17,25,26,27,28,29)/f/h26,28H,16H2
InChI_3D	1S/C15H26N3O16P2/c16-7-1-2-18(15(25)17-7)13-11(23)9(21)6(31-13)4-30-35(26,27)34-36(28,29)33-14-12(24)10(22)8(20)5(3-19)32-14/h1-2,5-6,8-14,19-24H,3-4H2,(H,26,27)(H,28,29)(H3,16,17,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
AuxInfo	1/6/N:1,2,15,14,11,10,3,6,7,5,8,9,12,13,4,18,16,17,29,25,26,24,27,28,19,21,31,20,30,33,22,23,32,34,36,35/E:(26,27)(28,29)/F:1,2,15,14,11,10,3,6,7,5,8,9,12,13,4,18,16,17,29,25,26,24,27,28,19,31,21,30,20,33,22,23,32,34,36,35/rA:61cCCCCCCCCCCCCCCCN-N+NOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s5;;s7;s5;s7;s6;s8;s9;s10;s11;s3s4;d2s4s12;s3;d4;;;s10s12;s11s13;s5;s6;s7;s8;s9;s15;;;s13;s14;;d20s30s32s34;d21s31s33s34;s1;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s18;s18;s24;s25;s26;s27;s28;s29;s30;s31;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-8.1466,1.6,0;-8.4927,2.5383,0;.2075,3.9942,0;1.0743,3.4926,0;-7.162,1.425,0;-.5345,3.324,0;-7.8477,3.3092,0;.8674,2.5126,0;-6.517,2.1959,0;-2.0522,2.4528,0;-7.258,4.9569,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-5.2803,4.0589,0;-3.2889,.5898,0;-.1318,2.4083,0;-6.8566,3.142,0;-8.1458,-.15,0;-10.0053,1.6582,0;1.2364,5.4098,0;2.739,2.9527,0;-5.646,.5507,0;-6.9211,5.8984,0;-3.9152,3.6895,0;-4.654,.9592,0;-5.6497,2.6938,0;-2.9195,1.9549,0;-4.2846,2.3243,0;-4.7825,3.1916,0;-3.7868,1.4571,0;-.4327,-.2506,0;-.4337,1.2538,0;-8.6388,1.512,0;-8.815,2.9205,0;-.1643,4.3285,0;1.2778,3.9493,0;-7.3333,.9552,0;-.8282,3.7286,0;-8.2816,3.5578,0;1.3647,2.4607,0;-6.1958,1.8127,0;-1.8033,2.0191,0;-2.3012,2.8864,0;-7.7288,5.1254,0;-6.7873,4.7884,0;.4344,-1.7476,0;1.3004,-1.7476,0;-8.5786,-.4002,0;-10.4391,1.9067,0;1.0331,5.8666,0;3.1103,3.2875,0;-5.6458,.0507,0;-7.2445,6.2797,0;-3.914,4.1895,0;-4.6553,.4592,0;
Duplicates	ChEBI28942_s0;ChEBI35242_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28942_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28942_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28942_s0.sdf