CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17321_s0_p0_t1 (6306)

Formula C₃₀H₄₀N₆O₁₆P

MW 771.65

InChIKey MJGIUYJULYIMBX-UXRDHGGLNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 96

Number_Heavy_Atoms 53

Number_Rings 4

Number_Bonds 99

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 22

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 17

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -4.44

logP -4.0719

PSA 368.3

MR 184.756

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -627.96966

PM7_Total_Energy_ev -10243.55132

PM7_Electronic_Energy_ev -104935.48513

PM7_Dipole_Debye 99.39712

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.075

PM7_LUMO_Energy_ev 1.434

PM7_COSMO_Area_square_ang 688.92

PM7_COSMO_Volue_cubic_ang 840.72

PM7_Electron_Affinity_ev -1.434

PM7_Ionization_Energy_ev -0.075

PM7_Energy_Gap_ev 1.359

PM7_Global_Hardness_ev 0.6795

PM7_Global_Softness_ev 1.4716703458425313

PM7_Chemical_Potential_ev 0.7545

PM7_Electronigativity_ev -0.7545

PM7_Back_Donation_Energy_ev -0.169875

PM7_Electrophilicity_ev 0.4188890728476821

OPENEYE_Name (2~{S})-2-[[(2~{R},3~{S},4~{R},5~{S})-5-[(2~{R},3~{S},4~{S})-5-[4-[[(1~{S})-1-[(6~{S},7~{S})-2-amino-7-methyl-4-oxo-6,7-dihydro-3~{H}-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxy-pentoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxypentanedioate

SMILES c1cc(ccc1CC(C(C(COC2C(C(C(O2)COP(=O)([O-])OC(C(=O)[O-])CCC(=O)[O-])O)O)O)O)O)NC(C3C(N=c4c(=N3)c(=O)[nH]c(n4)N)C)C

Canonical_SMILES OC(=O)CC[C@@H](C(=O)O)O[P@@](=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)N[C@H]([C@@H]1N=c2c(=N[C@H]1C)nc([nH]c2=O)N)C)O)O)O)O

InChI 1/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/p-3/fC30H40N6O16P/h36H,31H2/q-3

InChI_3D 1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/t12-,13-,16-,17+,18-,19+,21-,23-,24+,25+,29-/m0/s1

AuxInfo 1/1/N:20,19,1,2,3,4,24,22,21,25,23,27,15,5,6,28,29,26,17,11,16,7,30,13,14,8,9,12,18,10,35,36,32,31,33,34,47,48,37,41,49,45,46,40,38,42,39,43,50,51,44,52,53/E:(3,4)(5,6)(39,40)(45,46)(47,48)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNO-O-O-OOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;;;;s13;;s15;s13;s14;s15;;s5;s11;s17;s22;;s12s24;s16s20;s21;s25;s28s29;d7s16;d8s15;s8d10;s9s10;s10;s6s27;s11;s12;;d9;d11;d12;;s17s18;s13;s14;s28;s29;s30;s18s25;s23;s26;s39d43s51s52;s1;s2;s3;s4;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s34;s35;s35;s36;s45;s46;s47;s48;s49;/rC:-3.5618,-2.1729,0;-3.2573,-3.881,0;-2.5722,-1.9965,0;-2.2677,-3.7046,0;-3.8993,-3.1143,0;-1.9201,-2.7614,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-9.9493,-12.1994,0;-6.8836,-9.6301,0;-12.1335,-5.2526,0;-11.7917,-4.3112,0;0,1.0057,0;;-11.3434,-5.8655,0;-10.7907,-4.3429,0;-.3456,1.9441,0;.3449,-1.9858,0;-4.8838,-3.2898,0;-9.1828,-11.5571,0;-10.2193,-7.2067,0;-8.4164,-10.9147,0;-8.8217,-3.9919,0;-7.65,-10.2724,0;-.5954,-1.6456,0;-5.8683,-3.4653,0;-7.8372,-3.8163,0;-6.8528,-3.6408,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;-.9357,-2.5859,0;-10.8888,-11.8568,0;-5.9441,-9.9727,0;-8.1682,-8.0972,0;2.6037,-1.4989,0;-9.7762,-13.1843,0;-7.0566,-8.6452,0;-9.7011,-9.3819,0;-10.5126,-5.3082,0;-13.7077,-4.4881,0;-11.5524,-2.5776,0;-5.6928,-4.4498,0;-7.6617,-4.8008,0;-7.0283,-2.6564,0;-9.8062,-4.1674,0;-9.577,-7.9731,0;-8.2923,-9.506,0;-8.9347,-8.7396,0;-3.8845,-1.791,0;-3.4281,-4.3509,0;-2.4035,-1.5258,0;-1.9467,-4.0879,0;-12.3974,-5.6773,0;-12.2771,-4.191,0;-.4922,.9179,0;-.4925,.0864,0;-11.6902,-6.2256,0;-10.8268,-3.8442,0;.1235,2.1169,0;-.8148,1.7712,0;-.5185,2.4132,0;.515,-1.5157,0;.1748,-2.456,0;.8151,-2.156,0;-4.796,-3.782,0;-4.9716,-2.7976,0;-8.8617,-11.9403,0;-9.504,-11.1739,0;-10.6025,-7.5279,0;-9.8361,-6.8855,0;-8.0953,-11.298,0;-8.7376,-10.5315,0;-8.9095,-3.4996,0;-8.734,-4.4841,0;-7.3288,-10.6556,0;-1.0656,-1.4755,0;-5.956,-2.9731,0;-7.925,-3.3241,0;-6.765,-4.1331,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-.6135,-2.9683,0;-14.1217,-4.7684,0;-11.9472,-2.2708,0;-5.2226,-4.6199,0;-8.0441,-5.1229,0;-6.6459,-2.3342,0;

Duplicates ChEBI17321_s0_p0_t1;ChEBI17321_s0_p7_t1;ChEBI58103_s0_p0_t1;ChEBI58103_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17321_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17321_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17321_s0_p0_t1.sdf

Formula	C₃₀H₄₀N₆O₁₆P
MW	771.65
InChIKey	MJGIUYJULYIMBX-UXRDHGGLNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	96
Number_Heavy_Atoms	53
Number_Rings	4
Number_Bonds	99
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	22
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	17
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-4.44
logP	-4.0719
PSA	368.3
MR	184.756
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-627.96966
PM7_Total_Energy_ev	-10243.55132
PM7_Electronic_Energy_ev	-104935.48513
PM7_Dipole_Debye	99.39712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.075
PM7_LUMO_Energy_ev	1.434
PM7_COSMO_Area_square_ang	688.92
PM7_COSMO_Volue_cubic_ang	840.72
PM7_Electron_Affinity_ev	-1.434
PM7_Ionization_Energy_ev	-0.075
PM7_Energy_Gap_ev	1.359
PM7_Global_Hardness_ev	0.6795
PM7_Global_Softness_ev	1.4716703458425313
PM7_Chemical_Potential_ev	0.7545
PM7_Electronigativity_ev	-0.7545
PM7_Back_Donation_Energy_ev	-0.169875
PM7_Electrophilicity_ev	0.4188890728476821
OPENEYE_Name	(2~{S})-2-[[(2~{R},3~{S},4~{R},5~{S})-5-[(2~{R},3~{S},4~{S})-5-[4-[[(1~{S})-1-[(6~{S},7~{S})-2-amino-7-methyl-4-oxo-6,7-dihydro-3~{H}-pteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxy-pentoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxypentanedioate
SMILES	c1cc(ccc1CC(C(C(COC2C(C(C(O2)COP(=O)([O-])OC(C(=O)[O-])CCC(=O)[O-])O)O)O)O)O)NC(C3C(N=c4c(=N3)c(=O)[nH]c(n4)N)C)C
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)O)O[P@@](=O)(OC[C@H]1O[C@@H]([C@@H]([C@@H]1O)O)OC[C@H]([C@H]([C@H](Cc1ccc(cc1)N[C@H]([C@@H]1N=c2c(=N[C@H]1C)nc([nH]c2=O)N)C)O)O)O)O
InChI	1/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/p-3/fC30H40N6O16P/h36H,31H2/q-3
InChI_3D	1S/C30H43N6O16P/c1-12(21-13(2)33-26-22(34-21)27(44)36-30(31)35-26)32-15-5-3-14(4-6-15)9-16(37)23(41)17(38)10-49-29-25(43)24(42)19(51-29)11-50-53(47,48)52-18(28(45)46)7-8-20(39)40/h3-6,12-13,16-19,21,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/t12-,13-,16-,17+,18-,19+,21-,23-,24+,25+,29-/m0/s1
AuxInfo	1/1/N:20,19,1,2,3,4,24,22,21,25,23,27,15,5,6,28,29,26,17,11,16,7,30,13,14,8,9,12,18,10,35,36,32,31,33,34,47,48,37,41,49,45,46,40,38,42,39,43,50,51,44,52,53/E:(3,4)(5,6)(39,40)(45,46)(47,48)/F:m/E:m/rA:93cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNO-O-O-OOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;;;;s13;;s15;s13;s14;s15;;s5;s11;s17;s22;;s12s24;s16s20;s21;s25;s28s29;d7s16;d8s15;s8d10;s9s10;s10;s6s27;s11;s12;;d9;d11;d12;;s17s18;s13;s14;s28;s29;s30;s18s25;s23;s26;s39d43s51s52;s1;s2;s3;s4;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s34;s35;s35;s36;s45;s46;s47;s48;s49;/rC:-3.5618,-2.1729,0;-3.2573,-3.881,0;-2.5722,-1.9965,0;-2.2677,-3.7046,0;-3.8993,-3.1143,0;-1.9201,-2.7614,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-9.9493,-12.1994,0;-6.8836,-9.6301,0;-12.1335,-5.2526,0;-11.7917,-4.3112,0;0,1.0057,0;;-11.3434,-5.8655,0;-10.7907,-4.3429,0;-.3456,1.9441,0;.3449,-1.9858,0;-4.8838,-3.2898,0;-9.1828,-11.5571,0;-10.2193,-7.2067,0;-8.4164,-10.9147,0;-8.8217,-3.9919,0;-7.65,-10.2724,0;-.5954,-1.6456,0;-5.8683,-3.4653,0;-7.8372,-3.8163,0;-6.8528,-3.6408,0;.8679,-.4978,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;-.9357,-2.5859,0;-10.8888,-11.8568,0;-5.9441,-9.9727,0;-8.1682,-8.0972,0;2.6037,-1.4989,0;-9.7762,-13.1843,0;-7.0566,-8.6452,0;-9.7011,-9.3819,0;-10.5126,-5.3082,0;-13.7077,-4.4881,0;-11.5524,-2.5776,0;-5.6928,-4.4498,0;-7.6617,-4.8008,0;-7.0283,-2.6564,0;-9.8062,-4.1674,0;-9.577,-7.9731,0;-8.2923,-9.506,0;-8.9347,-8.7396,0;-3.8845,-1.791,0;-3.4281,-4.3509,0;-2.4035,-1.5258,0;-1.9467,-4.0879,0;-12.3974,-5.6773,0;-12.2771,-4.191,0;-.4922,.9179,0;-.4925,.0864,0;-11.6902,-6.2256,0;-10.8268,-3.8442,0;.1235,2.1169,0;-.8148,1.7712,0;-.5185,2.4132,0;.515,-1.5157,0;.1748,-2.456,0;.8151,-2.156,0;-4.796,-3.782,0;-4.9716,-2.7976,0;-8.8617,-11.9403,0;-9.504,-11.1739,0;-10.6025,-7.5279,0;-9.8361,-6.8855,0;-8.0953,-11.298,0;-8.7376,-10.5315,0;-8.9095,-3.4996,0;-8.734,-4.4841,0;-7.3288,-10.6556,0;-1.0656,-1.4755,0;-5.956,-2.9731,0;-7.925,-3.3241,0;-6.765,-4.1331,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-.6135,-2.9683,0;-14.1217,-4.7684,0;-11.9472,-2.2708,0;-5.2226,-4.6199,0;-8.0441,-5.1229,0;-6.6459,-2.3342,0;
Duplicates	ChEBI17321_s0_p0_t1;ChEBI17321_s0_p7_t1;ChEBI58103_s0_p0_t1;ChEBI58103_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17321_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17321_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17321_s0_p0_t1.sdf