CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18014_s0 (6767)

Formula C₁₇H₂₆N₃O₁₅P

MW 543.38

InChIKey RKFRZXNIYQEKOZ-PTDKTJRMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 17

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 18

HB_Donor 10

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 18

Lipinski_Violations 3

XLogP3 0

XLogP -5.23

logP -3.9815

PSA 306.52

MR 111.528

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -658.45033

PM7_Total_Energy_ev -7605.1129

PM7_Electronic_Energy_ev -70123.1208

PM7_Dipole_Debye 3.4392

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 429.17

PM7_COSMO_Volue_cubic_ang 560.52

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 8.37

PM7_Global_Hardness_ev 4.185

PM7_Global_Softness_ev 0.23894862604540024

PM7_Chemical_Potential_ev -5.294

PM7_Electronigativity_ev 5.294

PM7_Back_Donation_Energy_ev -1.04625

PM7_Electrophilicity_ev 3.3484391875746713

OPENEYE_Name (2~{S},4~{R},5~{R},6~{R})-2-[[(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]oxy-6-[(1~{R})-1,2-dihydroxyethyl]-4,5-dihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1c[n+](c(=O)[n-]c1N)C2C(C(C(O2)COP(=O)(O)OC3(CC(C(C(O3)C(CO)O)O)O)C(=O)O)O)O

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

InChI 1/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H4,18,19,27,28,29,30,31)/f/h27,30H,18H2

InChI_3D 1S/C17H27N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H3,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1

AuxInfo 1/6/N:1,2,6,16,15,7,17,11,3,8,9,10,12,13,5,4,14,20,18,19,31,27,32,28,29,30,22,26,21,23,33,35,24,25,34,36/E:(27,28)(30,31)/F:1,2,6,16,15,7,17,11,3,8,9,10,12,13,5,4,14,20,18,19,31,27,32,28,29,30,26,22,21,33,23,35,24,25,34,36/rA:62cCCCCCCCCCCCCCCCCCN-N+NOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;s6;s7;;s9;s9;s8;s10;s5s6;s11;;s12s16;s3s4;d2s4s13;s3;d4;d5;;s11s13;s12s14;s5;s7;s8;s9;s10;s16;s17;;s14;s15;d23s33s34s35;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s20;s20;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-6.5096,1.0292,0;-5.526,-.6824,0;-5.8713,-1.6209,0;-6.8557,-1.7969,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;-7.5014,-1.0265,0;.8674,2.5126,0;-6.1718,.088,0;-2.0522,2.4528,0;-9.8877,.3403,0;-9.0199,-.1567,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-7.4936,1.2072,0;-4.2846,2.3243,0;-.1318,2.4083,0;-7.1627,-.0802,0;-5.8634,1.7924,0;-5.8705,-3.3709,0;-8.3708,-2.6726,0;1.2364,5.4098,0;2.739,2.9527,0;-10.7554,.8374,0;-9.517,-1.0244,0;-3.2889,.5898,0;-4.654,.9592,0;-2.9195,1.9549,0;-3.7868,1.4571,0;-.4327,-.2506,0;-.4337,1.2538,0;-5.0936,-.9334,0;-5.2041,-.2998,0;-5.379,-1.7085,0;-6.684,-2.2665,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;-7.8223,-1.41,0;1.3647,2.4607,0;-1.8033,2.0191,0;-2.3012,2.8864,0;-10.1362,-.0935,0;-9.6392,.7742,0;-8.7714,.2771,0;.4344,-1.7476,0;1.3004,-1.7476,0;-6.0323,2.263,0;-5.4374,-3.6207,0;-8.3706,-3.1726,0;1.0331,5.8666,0;3.1103,3.2875,0;-11.1876,.5859,0;-9.2655,-1.4566,0;-2.7889,.5886,0;

Duplicates ChEBI18014_s0;ChEBI86284_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18014_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18014_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18014_s0.sdf

Formula	C₁₇H₂₆N₃O₁₅P
MW	543.38
InChIKey	RKFRZXNIYQEKOZ-PTDKTJRMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	17
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	18
HB_Donor	10
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	18
Lipinski_Violations	3
XLogP3	0
XLogP	-5.23
logP	-3.9815
PSA	306.52
MR	111.528
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-658.45033
PM7_Total_Energy_ev	-7605.1129
PM7_Electronic_Energy_ev	-70123.1208
PM7_Dipole_Debye	3.4392
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	429.17
PM7_COSMO_Volue_cubic_ang	560.52
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	8.37
PM7_Global_Hardness_ev	4.185
PM7_Global_Softness_ev	0.23894862604540024
PM7_Chemical_Potential_ev	-5.294
PM7_Electronigativity_ev	5.294
PM7_Back_Donation_Energy_ev	-1.04625
PM7_Electrophilicity_ev	3.3484391875746713
OPENEYE_Name	(2~{S},4~{R},5~{R},6~{R})-2-[[(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]oxy-6-[(1~{R})-1,2-dihydroxyethyl]-4,5-dihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c[n+](c(=O)[n-]c1N)C2C(C(C(O2)COP(=O)(O)OC3(CC(C(C(O3)C(CO)O)O)O)C(=O)O)O)O
Canonical_SMILES	OC[C@H]([C@H]1O[C@@](C[C@H]([C@H]1O)O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc([nH]c1=O)N)O)C(=O)O)O
InChI	1/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H4,18,19,27,28,29,30,31)/f/h27,30H,18H2
InChI_3D	1S/C17H27N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H3,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1
AuxInfo	1/6/N:1,2,6,16,15,7,17,11,3,8,9,10,12,13,5,4,14,20,18,19,31,27,32,28,29,30,22,26,21,23,33,35,24,25,34,36/E:(27,28)(30,31)/F:1,2,6,16,15,7,17,11,3,8,9,10,12,13,5,4,14,20,18,19,31,27,32,28,29,30,26,22,21,33,23,35,24,25,34,36/rA:62cCCCCCCCCCCCCCCCCCN-N+NOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;;;;s6;s7;;s9;s9;s8;s10;s5s6;s11;;s12s16;s3s4;d2s4s13;s3;d4;d5;;s11s13;s12s14;s5;s7;s8;s9;s10;s16;s17;;s14;s15;d23s33s34s35;s1;s2;s6;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s16;s16;s17;s20;s20;s26;s27;s28;s29;s30;s31;s32;s33;/rC:;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-6.5096,1.0292,0;-5.526,-.6824,0;-5.8713,-1.6209,0;-6.8557,-1.7969,0;.2075,3.9942,0;1.0743,3.4926,0;-.5345,3.324,0;-7.5014,-1.0265,0;.8674,2.5126,0;-6.1718,.088,0;-2.0522,2.4528,0;-9.8877,.3403,0;-9.0199,-.1567,0;1.7348,0,0;.8674,1.5126,0;.8674,-1.4976,0;2.6023,1.5026,0;-7.4936,1.2072,0;-4.2846,2.3243,0;-.1318,2.4083,0;-7.1627,-.0802,0;-5.8634,1.7924,0;-5.8705,-3.3709,0;-8.3708,-2.6726,0;1.2364,5.4098,0;2.739,2.9527,0;-10.7554,.8374,0;-9.517,-1.0244,0;-3.2889,.5898,0;-4.654,.9592,0;-2.9195,1.9549,0;-3.7868,1.4571,0;-.4327,-.2506,0;-.4337,1.2538,0;-5.0936,-.9334,0;-5.2041,-.2998,0;-5.379,-1.7085,0;-6.684,-2.2665,0;-.1643,4.3285,0;1.2778,3.9493,0;-.8282,3.7286,0;-7.8223,-1.41,0;1.3647,2.4607,0;-1.8033,2.0191,0;-2.3012,2.8864,0;-10.1362,-.0935,0;-9.6392,.7742,0;-8.7714,.2771,0;.4344,-1.7476,0;1.3004,-1.7476,0;-6.0323,2.263,0;-5.4374,-3.6207,0;-8.3706,-3.1726,0;1.0331,5.8666,0;3.1103,3.2875,0;-11.1876,.5859,0;-9.2655,-1.4566,0;-2.7889,.5886,0;
Duplicates	ChEBI18014_s0;ChEBI86284_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18014_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18014_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18014_s0.sdf