CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37660_s0_p0 (12141)

Formula C₃₀H₄₁N₆O₁₆P

MW 772.66

InChIKey XDVNUCDYLGKAMU-XDXJUWKWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 95

Number_Heavy_Atoms 53

Number_Rings 4

Number_Bonds 98

Rotat_Bonds 27

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 22

HB_Donor 11

HB_Acceptor 13

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 14

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -3.19

logP -1.6098

PSA 370.61

MR 180.486

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -640.78039

PM7_Total_Energy_ev -10257.52563

PM7_Electronic_Energy_ev -106491.24416

PM7_Dipole_Debye 11.10223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev -1.96

PM7_COSMO_Area_square_ang 674.03

PM7_COSMO_Volue_cubic_ang 854.25

PM7_Electron_Affinity_ev 1.96

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 6.596

PM7_Global_Hardness_ev 3.298

PM7_Global_Softness_ev 0.30321406913280774

PM7_Chemical_Potential_ev -5.258

PM7_Electronigativity_ev 5.258

PM7_Back_Donation_Energy_ev -0.8245

PM7_Electrophilicity_ev 4.191413583990297

OPENEYE_Name (2~{S})-2-[[(2~{R},3~{S},4~{R},5~{S})-5-[(2~{R},3~{S},4~{S})-5-[4-[[(1~{R})-1-(2-amino-7-methyl-4-oxo-pteridin-8-ium-3-id-6-yl)ethyl]amino]phenyl]-2,3,4-trihydroxy-pentoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxypentanedioic acid

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([nH+]c4c(n3)c(=O)[n-]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](c1nc2c([nH+]c1C)nc([nH]c2=O)N)C)O)O)O)O

InChI 1/C30H41N6O16P/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/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H6,31,33,35,36,39,40,44,45,46,47,48)/f/h33,39,45,47H,31H2

InChI_3D 1S/C30H41N6O16P/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/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/p+1/t12-,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1

AuxInfo 1/6/N:20,19,1,2,3,4,24,22,21,25,23,26,9,5,6,28,29,27,17,13,8,7,30,15,16,10,11,14,18,12,35,36,34,31,33,32,46,47,38,42,48,44,45,37,39,43,40,49,50,51,41,52,53/E:(3,4)(5,6)(39,40)(45,46)(47,48)/F:20,19,1,2,3,4,24,22,21,25,23,26,9,5,6,28,29,27,17,13,8,7,30,15,16,10,11,14,18,12,35,36,34,31,33,32,46,47,42,38,48,44,45,37,43,39,49,40,50,51,41,52,53/E:(3,4)(5,6)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN-NN+NNOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;d7;s7;;;;;s15;s15;s16;s9;;s5;s13;s17;s22;;s8s20;s14s24;s21;s25;s28s29;s7d8;s11s12;s10d12;d9s10;s12;s6s26;d11;d13;d14;;s17s18;s13;s14;s15;s16;s28;s29;s30;;s18s25;s23;s27;d40s49s51s52;s1;s2;s3;s4;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;s42;s43;s44;s45;s46;s47;s48;s49;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;;0,1.0057,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-18.3109,.4792,0;-15.2221,-.1988,0;-12.0203,4.1575,0;-11.1532,4.6585,0;-11.8095,3.18,0;-10.407,3.9904,0;-.8675,1.5032,0;-.3641,-1.3665,0;-5.2066,.9978,0;-17.3165,.5847,0;-13.5497,2.9954,0;-16.322,.6901,0;-8.6735,2.9929,0;-.8653,-.5012,0;-15.3276,.7956,0;-6.0733,1.4966,0;-7.8068,2.4941,0;-6.9401,1.9953,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,1.5135,0;4.3394,1.5081,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-18.7167,-.4347,0;-14.3082,-.6047,0;-15.644,3.7789,0;-10.8149,3.0724,0;-18.8994,1.2876,0;-16.0306,-.7874,0;-12.7341,5.7553,0;-9.855,5.8321,0;-6.5721,.6298,0;-8.3056,1.6274,0;-6.4413,2.8621,0;-16.533,2.679,0;-9.5403,3.4916,0;-14.5441,2.8899,0;-15.4331,1.79,0;-15.5386,2.7845,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-12.4955,4.002,0;-11.4475,5.0627,0;-11.81,2.68,0;-10.1139,4.3955,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.7967,-1.6172,0;-.1135,-1.7992,0;.0686,-1.1159,0;-5.456,.5644,0;-4.9572,1.4312,0;-17.2637,.0875,0;-17.3692,1.0819,0;-13.6025,3.4926,0;-13.497,2.4982,0;-16.2693,.1929,0;-16.3748,1.1874,0;-8.4241,3.4262,0;-8.9229,2.5595,0;-1.1159,-.0686,0;-14.8304,.8484,0;-5.8239,1.9299,0;-7.5574,2.9275,0;-7.1894,1.562,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;-19.3966,1.2349,0;-15.9778,-1.2846,0;-13.2314,5.807,0;-9.9599,6.3209,0;-6.3215,.1972,0;-8.8056,1.6267,0;-5.9413,2.8628,0;-16.8273,3.0832,0;

Duplicates ChEBI37660_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37660_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37660_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37660_s0_p0.sdf

Formula	C₃₀H₄₁N₆O₁₆P
MW	772.66
InChIKey	XDVNUCDYLGKAMU-XDXJUWKWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	95
Number_Heavy_Atoms	53
Number_Rings	4
Number_Bonds	98
Rotat_Bonds	27
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	22
HB_Donor	11
HB_Acceptor	13
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	14
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-3.19
logP	-1.6098
PSA	370.61
MR	180.486
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-640.78039
PM7_Total_Energy_ev	-10257.52563
PM7_Electronic_Energy_ev	-106491.24416
PM7_Dipole_Debye	11.10223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	-1.96
PM7_COSMO_Area_square_ang	674.03
PM7_COSMO_Volue_cubic_ang	854.25
PM7_Electron_Affinity_ev	1.96
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	6.596
PM7_Global_Hardness_ev	3.298
PM7_Global_Softness_ev	0.30321406913280774
PM7_Chemical_Potential_ev	-5.258
PM7_Electronigativity_ev	5.258
PM7_Back_Donation_Energy_ev	-0.8245
PM7_Electrophilicity_ev	4.191413583990297
OPENEYE_Name	(2~{S})-2-[[(2~{R},3~{S},4~{R},5~{S})-5-[(2~{R},3~{S},4~{S})-5-[4-[[(1~{R})-1-(2-amino-7-methyl-4-oxo-pteridin-8-ium-3-id-6-yl)ethyl]amino]phenyl]-2,3,4-trihydroxy-pentoxy]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxypentanedioic acid
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([nH+]c4c(n3)c(=O)[n-]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](c1nc2c([nH+]c1C)nc([nH]c2=O)N)C)O)O)O)O
InChI	1/C30H41N6O16P/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/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H6,31,33,35,36,39,40,44,45,46,47,48)/f/h33,39,45,47H,31H2
InChI_3D	1S/C30H41N6O16P/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/h3-6,12,16-19,23-25,29,32,37-38,41-43H,7-11H2,1-2H3,(H,39,40)(H,45,46)(H,47,48)(H3,31,33,35,36,44)/p+1/t12-,16+,17-,18+,19-,23+,24-,25-,29+/m1/s1
AuxInfo	1/6/N:20,19,1,2,3,4,24,22,21,25,23,26,9,5,6,28,29,27,17,13,8,7,30,15,16,10,11,14,18,12,35,36,34,31,33,32,46,47,38,42,48,44,45,37,39,43,40,49,50,51,41,52,53/E:(3,4)(5,6)(39,40)(45,46)(47,48)/F:20,19,1,2,3,4,24,22,21,25,23,26,9,5,6,28,29,27,17,13,8,7,30,15,16,10,11,14,18,12,35,36,34,31,33,32,46,47,42,38,48,44,45,37,43,39,49,40,50,51,41,52,53/E:(3,4)(5,6)/rA:94cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN-NN+NNOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s8;d7;s7;;;;;s15;s15;s16;s9;;s5;s13;s17;s22;;s8s20;s14s24;s21;s25;s28s29;s7d8;s11s12;s10d12;d9s10;s12;s6s26;d11;d13;d14;;s17s18;s13;s14;s15;s16;s28;s29;s30;;s18s25;s23;s27;d40s49s51s52;s1;s2;s3;s4;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;s42;s43;s44;s45;s46;s47;s48;s49;/rC:-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;-4.3398,.499,0;-2.5974,-.5037,0;1.7371,0,0;;0,1.0057,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-18.3109,.4792,0;-15.2221,-.1988,0;-12.0203,4.1575,0;-11.1532,4.6585,0;-11.8095,3.18,0;-10.407,3.9904,0;-.8675,1.5032,0;-.3641,-1.3665,0;-5.2066,.9978,0;-17.3165,.5847,0;-13.5497,2.9954,0;-16.322,.6901,0;-8.6735,2.9929,0;-.8653,-.5012,0;-15.3276,.7956,0;-6.0733,1.4966,0;-7.8068,2.4941,0;-6.9401,1.9953,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;.8679,1.5135,0;4.3394,1.5081,0;-1.7306,-1.0025,0;2.6037,-1.4989,0;-18.7167,-.4347,0;-14.3082,-.6047,0;-15.644,3.7789,0;-10.8149,3.0724,0;-18.8994,1.2876,0;-16.0306,-.7874,0;-12.7341,5.7553,0;-9.855,5.8321,0;-6.5721,.6298,0;-8.3056,1.6274,0;-6.4413,2.8621,0;-16.533,2.679,0;-9.5403,3.4916,0;-14.5441,2.8899,0;-15.4331,1.79,0;-15.5386,2.7845,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-12.4955,4.002,0;-11.4475,5.0627,0;-11.81,2.68,0;-10.1139,4.3955,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;-.7967,-1.6172,0;-.1135,-1.7992,0;.0686,-1.1159,0;-5.456,.5644,0;-4.9572,1.4312,0;-17.2637,.0875,0;-17.3692,1.0819,0;-13.6025,3.4926,0;-13.497,2.4982,0;-16.2693,.1929,0;-16.3748,1.1874,0;-8.4241,3.4262,0;-8.9229,2.5595,0;-1.1159,-.0686,0;-14.8304,.8484,0;-5.8239,1.9299,0;-7.5574,2.9275,0;-7.1894,1.562,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;-19.3966,1.2349,0;-15.9778,-1.2846,0;-13.2314,5.807,0;-9.9599,6.3209,0;-6.3215,.1972,0;-8.8056,1.6267,0;-5.9413,2.8628,0;-16.8273,3.0832,0;
Duplicates	ChEBI37660_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37660_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37660_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37660_s0_p0.sdf