CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17349_s0_p0_t1 (6323)

Formula C₃₁H₄₃N₆O₁₆P

MW 786.69

InChIKey FIYYWAXKHGCMPG-OHORXKGJNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 100

Number_Heavy_Atoms 54

Number_Rings 4

Number_Bonds 103

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 22

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 9

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -4.29

logP -3.9064

PSA 368.3

MR 190.62

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -633.48624

PM7_Total_Energy_ev -10405.76265

PM7_Electronic_Energy_ev -131578.6327

PM7_Dipole_Debye 73.49516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.681

PM7_LUMO_Energy_ev -0.294

PM7_COSMO_Area_square_ang 562.6

PM7_COSMO_Volue_cubic_ang 858.95

PM7_Electron_Affinity_ev 0.294

PM7_Ionization_Energy_ev 1.681

PM7_Energy_Gap_ev 1.387

PM7_Global_Hardness_ev 0.6935

PM7_Global_Softness_ev 1.4419610670511895

PM7_Chemical_Potential_ev -0.9875

PM7_Electronigativity_ev 0.9875

PM7_Back_Donation_Energy_ev -0.173375

PM7_Electrophilicity_ev 0.7030686733958184

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-5,7-dimethyl-4-oxo-6,7-dihydro-3~{H}-pteridin-5-ium-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(=[N+]3C)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]1[C@H](C)N=c2c(=[N]1C)c(=O)[nH]c(n2)N)C)O)O)O)O

InChI 1/C31H45N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H5-,32,34,35,36,40,41,45,46,47,48,49)/p-2/fC31H43N6O16P/h36H,32H2/q-2

InChI_3D 1S/C31H46N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H3,32,34,35,36,45)/t13-,14-,17-,18+,19-,20+,22-,24-,25+,26+,30-/m0/s1

AuxInfo 1/2/N:20,19,21,1,2,3,4,25,23,22,26,24,28,15,5,6,29,30,27,17,11,16,7,31,13,14,8,9,12,18,10,36,37,32,33,34,35,48,49,38,42,50,46,47,41,39,43,40,44,51,52,45,53,54/E:(4,5)(6,7)(40,41)(46,47)(48,49)/F:m/E:m/CRV:37+1,48-1/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNO-O-O-OOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;;;;s13;;s15;s13;s14;s15;;;s5;s11;s17;s23;;s12s25;s16s20;s22;s26;s29s30;d8s15;s8d10;s9s10;d7s16s21;s10;s6s28;s11;s12;;d9;d11;d12;;s17s18;s13;s14;s29;s30;s31;s18s26;s24;s27;s40d44s52s53;s1;s2;s3;s4;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s34;s36;s36;s37;s46;s47;s48;s49;s50;/rC:-3.2173,-3.3657,0;-4.335,-2.0387,0;-2.4484,-2.7181,0;-3.5662,-1.3911,0;-4.1566,-3.0227,0;-2.619,-1.7275,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-15.0095,-1.8585,0;-11.0734,-1.1467,0;-11.0687,-7.9822,0;-10.1266,-8.3219,0;0,1.0057,0;;-11.0342,-6.9829,0;-9.5104,-7.5324,0;-.3456,1.9441,0;-.6805,-1.8807,0;.8673,-2.2478,0;-4.9215,-3.6669,0;-14.0255,-1.6806,0;-11.3456,-5.2608,0;-13.0415,-1.5026,0;-7.9808,-6.2439,0;-12.0574,-1.3246,0;-.3402,-.9403,0;-5.6863,-4.3112,0;-7.2159,-5.5996,0;-6.4511,-4.9554,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;4.3394,1.5081,0;-1.2806,-.6001,0;-15.3474,-2.7997,0;-10.7355,-.2055,0;-10.7175,-3.1148,0;2.6037,-1.4989,0;-15.6557,-1.0953,0;-10.4273,-1.9099,0;-12.6855,-3.4707,0;-10.0743,-6.701,0;-11.4885,-9.6811,0;-8.6413,-9.2473,0;-6.3305,-3.5463,0;-7.8602,-4.8348,0;-5.8069,-5.7202,0;-8.7456,-6.8881,0;-11.5235,-4.2768,0;-11.8795,-2.3087,0;-11.7015,-3.2927,0;-3.1302,-3.858,0;-4.8054,-1.8693,0;-1.9788,-2.8896,0;-3.6554,-.8991,0;-11.5639,-7.9132,0;-10.3448,-8.7718,0;-.4922,.9179,0;-.4925,.0864,0;-11.5328,-7.0189,0;-9.1503,-7.8792,0;.1235,2.1169,0;-.8148,1.7712,0;-.5185,2.4132,0;-1.1506,-1.7106,0;-.2103,-2.0508,0;-.8506,-2.3508,0;1.3673,-2.248,0;.3673,-2.2476,0;.8672,-2.7478,0;-5.2436,-3.2845,0;-4.5993,-4.0493,0;-14.1145,-1.1885,0;-13.9365,-2.1726,0;-11.8376,-5.3498,0;-10.8536,-5.1718,0;-13.1304,-1.0106,0;-12.9525,-1.9946,0;-7.6586,-6.6263,0;-8.3029,-5.8615,0;-12.1464,-.8326,0;.1299,-1.1105,0;-5.3642,-4.6936,0;-6.8938,-5.9821,0;-6.7732,-4.573,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.3683,-.1079,0;-11.9689,-9.8199,0;-8.658,-9.747,0;-6.1604,-3.0762,0;-8.3524,-4.9226,0;-5.3146,-5.6325,0;

Duplicates ChEBI17349_s0_p0_t1;ChEBI17349_s0_p7_t1;ChEBI58116_s0_p0_t1;ChEBI58116_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17349_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17349_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17349_s0_p0_t1.sdf

Formula	C₃₁H₄₃N₆O₁₆P
MW	786.69
InChIKey	FIYYWAXKHGCMPG-OHORXKGJNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	100
Number_Heavy_Atoms	54
Number_Rings	4
Number_Bonds	103
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	22
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	9
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-4.29
logP	-3.9064
PSA	368.3
MR	190.62
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-633.48624
PM7_Total_Energy_ev	-10405.76265
PM7_Electronic_Energy_ev	-131578.6327
PM7_Dipole_Debye	73.49516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.681
PM7_LUMO_Energy_ev	-0.294
PM7_COSMO_Area_square_ang	562.6
PM7_COSMO_Volue_cubic_ang	858.95
PM7_Electron_Affinity_ev	0.294
PM7_Ionization_Energy_ev	1.681
PM7_Energy_Gap_ev	1.387
PM7_Global_Hardness_ev	0.6935
PM7_Global_Softness_ev	1.4419610670511895
PM7_Chemical_Potential_ev	-0.9875
PM7_Electronigativity_ev	0.9875
PM7_Back_Donation_Energy_ev	-0.173375
PM7_Electrophilicity_ev	0.7030686733958184
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-5,7-dimethyl-4-oxo-6,7-dihydro-3~{H}-pteridin-5-ium-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(=[N+]3C)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]1[C@H](C)N=c2c(=[N]1C)c(=O)[nH]c(n2)N)C)O)O)O)O
InChI	1/C31H45N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H5-,32,34,35,36,40,41,45,46,47,48,49)/p-2/fC31H43N6O16P/h36H,32H2/q-2
InChI_3D	1S/C31H46N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H3,32,34,35,36,45)/t13-,14-,17-,18+,19-,20+,22-,24-,25+,26+,30-/m0/s1
AuxInfo	1/2/N:20,19,21,1,2,3,4,25,23,22,26,24,28,15,5,6,29,30,27,17,11,16,7,31,13,14,8,9,12,18,10,36,37,32,33,34,35,48,49,38,42,50,46,47,41,39,43,40,44,51,52,45,53,54/E:(4,5)(6,7)(40,41)(46,47)(48,49)/F:m/E:m/CRV:37+1,48-1/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNO-O-O-OOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;;;;s13;;s15;s13;s14;s15;;;s5;s11;s17;s23;;s12s25;s16s20;s22;s26;s29s30;d8s15;s8d10;s9s10;d7s16s21;s10;s6s28;s11;s12;;d9;d11;d12;;s17s18;s13;s14;s29;s30;s31;s18s26;s24;s27;s40d44s52s53;s1;s2;s3;s4;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s34;s36;s36;s37;s46;s47;s48;s49;s50;/rC:-3.2173,-3.3657,0;-4.335,-2.0387,0;-2.4484,-2.7181,0;-3.5662,-1.3911,0;-4.1566,-3.0227,0;-2.619,-1.7275,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-15.0095,-1.8585,0;-11.0734,-1.1467,0;-11.0687,-7.9822,0;-10.1266,-8.3219,0;0,1.0057,0;;-11.0342,-6.9829,0;-9.5104,-7.5324,0;-.3456,1.9441,0;-.6805,-1.8807,0;.8673,-2.2478,0;-4.9215,-3.6669,0;-14.0255,-1.6806,0;-11.3456,-5.2608,0;-13.0415,-1.5026,0;-7.9808,-6.2439,0;-12.0574,-1.3246,0;-.3402,-.9403,0;-5.6863,-4.3112,0;-7.2159,-5.5996,0;-6.4511,-4.9554,0;.8679,1.5135,0;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;4.3394,1.5081,0;-1.2806,-.6001,0;-15.3474,-2.7997,0;-10.7355,-.2055,0;-10.7175,-3.1148,0;2.6037,-1.4989,0;-15.6557,-1.0953,0;-10.4273,-1.9099,0;-12.6855,-3.4707,0;-10.0743,-6.701,0;-11.4885,-9.6811,0;-8.6413,-9.2473,0;-6.3305,-3.5463,0;-7.8602,-4.8348,0;-5.8069,-5.7202,0;-8.7456,-6.8881,0;-11.5235,-4.2768,0;-11.8795,-2.3087,0;-11.7015,-3.2927,0;-3.1302,-3.858,0;-4.8054,-1.8693,0;-1.9788,-2.8896,0;-3.6554,-.8991,0;-11.5639,-7.9132,0;-10.3448,-8.7718,0;-.4922,.9179,0;-.4925,.0864,0;-11.5328,-7.0189,0;-9.1503,-7.8792,0;.1235,2.1169,0;-.8148,1.7712,0;-.5185,2.4132,0;-1.1506,-1.7106,0;-.2103,-2.0508,0;-.8506,-2.3508,0;1.3673,-2.248,0;.3673,-2.2476,0;.8672,-2.7478,0;-5.2436,-3.2845,0;-4.5993,-4.0493,0;-14.1145,-1.1885,0;-13.9365,-2.1726,0;-11.8376,-5.3498,0;-10.8536,-5.1718,0;-13.1304,-1.0106,0;-12.9525,-1.9946,0;-7.6586,-6.6263,0;-8.3029,-5.8615,0;-12.1464,-.8326,0;.1299,-1.1105,0;-5.3642,-4.6936,0;-6.8938,-5.9821,0;-6.7732,-4.573,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;-1.3683,-.1079,0;-11.9689,-9.8199,0;-8.658,-9.747,0;-6.1604,-3.0762,0;-8.3524,-4.9226,0;-5.3146,-5.6325,0;
Duplicates	ChEBI17349_s0_p0_t1;ChEBI17349_s0_p7_t1;ChEBI58116_s0_p0_t1;ChEBI58116_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17349_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17349_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17349_s0_p0_t1.sdf