CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16049_s0 (5362)

Formula C₁₅H₂₅N₃O₁₄P₂

MW 533.32

InChIKey RWADKBYXJQWQLV-NHPKOYQJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 17

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -2.55

logP -1.6526

PSA 285.1

MR 108.691

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -670.10664

PM7_Total_Energy_ev -7228.28661

PM7_Electronic_Energy_ev -66180.33918

PM7_Dipole_Debye 5.20166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.329

PM7_LUMO_Energy_ev -1.504

PM7_COSMO_Area_square_ang 392.91

PM7_COSMO_Volue_cubic_ang 543.1

PM7_Electron_Affinity_ev 1.504

PM7_Ionization_Energy_ev 9.329

PM7_Energy_Gap_ev 7.825

PM7_Global_Hardness_ev 3.9125

PM7_Global_Softness_ev 0.25559105431309903

PM7_Chemical_Potential_ev -5.4165

PM7_Electronigativity_ev 5.4165

PM7_Back_Donation_Energy_ev -0.978125

PM7_Electrophilicity_ev 3.7493255271565493

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~{S},3~{R},5~{R},6~{R})-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl] hydrogen phosphate

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

Canonical_SMILES O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(O[C@@H]2O[C@H](C)[C@@H](C[C@H]2O)O)O)O)O[C@H]([C@@H]1O)n1ccc([nH]c1=O)N

InChI 1/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H4,16,17,23,24,25,26,27)/f/h24,26H,16H2

InChI_3D 1S/C15H26N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H3,16,17,23)/t6-,7-,8-,9-,11-,12-,13-,14+/m1/s1

AuxInfo 1/6/N:14,1,2,5,15,10,6,7,11,3,8,9,12,13,4,18,16,17,24,25,26,27,19,21,29,20,28,31,23,22,30,32,34,33/E:(24,25)(26,27)/F:14,1,2,5,15,10,6,7,11,3,8,9,12,13,4,18,16,17,24,25,26,27,19,29,21,28,20,31,23,22,30,32,34,33/rA:59cCCCCCCCCCCCCCCCN-N+NOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s5;s5;;s8;s6;s8;s9;s7;s10;s11;s3s4;d2s4s12;s3;d4;;;s11s12;s10s13;s6;s7;s8;s9;;;s13;s15;;d20s28s30s32;d21s29s31s32;s1;s2;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s18;s18;s24;s25;s26;s27;s28;s29;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-6.1552,-1.119,0;-6.5013,-.1808,0;-5.1706,-1.2941,0;.2075,4.7442,0;1.0743,4.2426,0;-5.8563,.5902,0;-.5345,4.074,0;.8674,3.2626,0;-4.5256,-.5231,0;-7.3748,1.46,0;-2.0522,3.2028,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.9238,.9704,0;-4.2846,3.0743,0;-.1318,3.1583,0;-4.8652,.4229,0;-8.0139,-1.0609,0;-3.6547,-2.1684,0;1.2364,6.1598,0;2.739,3.7027,0;-2.2932,-.3947,0;-4.654,1.7092,0;-3.6584,-.0253,0;-2.9195,2.7049,0;-3.2889,1.3398,0;-2.7911,.4725,0;-3.7868,2.2071,0;-.4327,-.2506,0;-.4337,1.2538,0;-6.155,-1.619,0;-6.6474,-1.207,0;-6.8236,.2015,0;-5.3419,-1.7639,0;-.1643,5.0785,0;1.2778,4.6993,0;-5.6878,1.0609,0;-.8282,4.4786,0;1.3647,3.2107,0;-4.2044,-.9063,0;-7.6234,1.0261,0;-7.1263,1.8939,0;-7.8087,1.7085,0;-2.3012,3.6364,0;-1.8033,2.7691,0;.4344,-1.7476,0;1.3004,-1.7476,0;-8.4478,-.8124,0;-3.6544,-2.6684,0;1.0331,6.6166,0;3.1104,4.0375,0;-2.5443,-.8271,0;-5.0864,1.9603,0;

Duplicates ChEBI16049_s0;ChEBI17259_s0;ChEBI17338_s0;ChEBI70799_s0;ChEBI70802_s0;ChEBI88237_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16049_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16049_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16049_s0.sdf

Formula	C₁₅H₂₅N₃O₁₄P₂
MW	533.32
InChIKey	RWADKBYXJQWQLV-NHPKOYQJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	17
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-2.55
logP	-1.6526
PSA	285.1
MR	108.691
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-670.10664
PM7_Total_Energy_ev	-7228.28661
PM7_Electronic_Energy_ev	-66180.33918
PM7_Dipole_Debye	5.20166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.329
PM7_LUMO_Energy_ev	-1.504
PM7_COSMO_Area_square_ang	392.91
PM7_COSMO_Volue_cubic_ang	543.1
PM7_Electron_Affinity_ev	1.504
PM7_Ionization_Energy_ev	9.329
PM7_Energy_Gap_ev	7.825
PM7_Global_Hardness_ev	3.9125
PM7_Global_Softness_ev	0.25559105431309903
PM7_Chemical_Potential_ev	-5.4165
PM7_Electronigativity_ev	5.4165
PM7_Back_Donation_Energy_ev	-0.978125
PM7_Electrophilicity_ev	3.7493255271565493
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~{S},3~{R},5~{R},6~{R})-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl] hydrogen phosphate
SMILES	c1c[n+](c(=O)[n-]c1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OC3C(CC(C(O3)C)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](CO[P@](=O)(O[P@](=O)(O[C@@H]2O[C@H](C)[C@@H](C[C@H]2O)O)O)O)O[C@H]([C@@H]1O)n1ccc([nH]c1=O)N
InChI	1/C15H25N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H4,16,17,23,24,25,26,27)/f/h24,26H,16H2
InChI_3D	1S/C15H26N3O14P2/c1-6-7(19)4-8(20)14(29-6)31-34(26,27)32-33(24,25)28-5-9-11(21)12(22)13(30-9)18-3-2-10(16)17-15(18)23/h2-3,6-9,11-14,19-22H,4-5H2,1H3,(H,24,25)(H,26,27)(H3,16,17,23)/t6-,7-,8-,9-,11-,12-,13-,14+/m1/s1
AuxInfo	1/6/N:14,1,2,5,15,10,6,7,11,3,8,9,12,13,4,18,16,17,24,25,26,27,19,21,29,20,28,31,23,22,30,32,34,33/E:(24,25)(26,27)/F:14,1,2,5,15,10,6,7,11,3,8,9,12,13,4,18,16,17,24,25,26,27,19,29,21,28,20,31,23,22,30,32,34,33/rA:59cCCCCCCCCCCCCCCCN-N+NOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;s5;s5;;s8;s6;s8;s9;s7;s10;s11;s3s4;d2s4s12;s3;d4;;;s11s12;s10s13;s6;s7;s8;s9;;;s13;s15;;d20s28s30s32;d21s29s31s32;s1;s2;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s14;s14;s15;s15;s18;s18;s24;s25;s26;s27;s28;s29;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-6.1552,-1.119,0;-6.5013,-.1808,0;-5.1706,-1.2941,0;.2075,4.7442,0;1.0743,4.2426,0;-5.8563,.5902,0;-.5345,4.074,0;.8674,3.2626,0;-4.5256,-.5231,0;-7.3748,1.46,0;-2.0522,3.2028,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-1.9238,.9704,0;-4.2846,3.0743,0;-.1318,3.1583,0;-4.8652,.4229,0;-8.0139,-1.0609,0;-3.6547,-2.1684,0;1.2364,6.1598,0;2.739,3.7027,0;-2.2932,-.3947,0;-4.654,1.7092,0;-3.6584,-.0253,0;-2.9195,2.7049,0;-3.2889,1.3398,0;-2.7911,.4725,0;-3.7868,2.2071,0;-.4327,-.2506,0;-.4337,1.2538,0;-6.155,-1.619,0;-6.6474,-1.207,0;-6.8236,.2015,0;-5.3419,-1.7639,0;-.1643,5.0785,0;1.2778,4.6993,0;-5.6878,1.0609,0;-.8282,4.4786,0;1.3647,3.2107,0;-4.2044,-.9063,0;-7.6234,1.0261,0;-7.1263,1.8939,0;-7.8087,1.7085,0;-2.3012,3.6364,0;-1.8033,2.7691,0;.4344,-1.7476,0;1.3004,-1.7476,0;-8.4478,-.8124,0;-3.6544,-2.6684,0;1.0331,6.6166,0;3.1104,4.0375,0;-2.5443,-.8271,0;-5.0864,1.9603,0;
Duplicates	ChEBI16049_s0;ChEBI17259_s0;ChEBI17338_s0;ChEBI70799_s0;ChEBI70802_s0;ChEBI88237_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16049_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16049_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16049_s0.sdf