CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16568_s0_p0_t1 (5731)

Formula C₃₁H₄₁N₆O₁₆P

MW 784.67

InChIKey CMVFSLRBKZJGTR-DNAKDXGKNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 98

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 102

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 22

HB_Donor 10

HB_Acceptor 12

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 16

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -4.11

logP -4.1786

PSA 359.51

MR 191.535

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -660.20523

PM7_Total_Energy_ev -10380.60646

PM7_Electronic_Energy_ev -128207.01765

PM7_Dipole_Debye 19.55103

PM7_Point_Group C1

PM7_HOMO_Energy_ev -2.633

PM7_LUMO_Energy_ev 1.58

PM7_COSMO_Area_square_ang 571.79

PM7_COSMO_Volue_cubic_ang 857.98

PM7_Electron_Affinity_ev -1.58

PM7_Ionization_Energy_ev 2.633

PM7_Energy_Gap_ev 4.213

PM7_Global_Hardness_ev 2.1065

PM7_Global_Softness_ev 0.47472110135295514

PM7_Chemical_Potential_ev -0.5265

PM7_Electronigativity_ev 0.5265

PM7_Back_Donation_Energy_ev -0.526625

PM7_Electrophilicity_ev 0.06579687870875861

OPENEYE_Name (2~{S})-2-[[(2~{R},3~{S},4~{R},5~{S})-5-[(2~{R},3~{R},4~{R})-5-[4-[(6~{S},6~{a}~{S},7~{R},8~{R})-3-amino-6,7-dimethyl-1-oxo-6,6~{a},7,9-tetrahydro-2~{H}-imidazo[1,5-f]pteridin-10-ium-8-yl]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)N3C[N+]4=c5c(=NC(C4C3C)C)nc([nH]c5=O)N

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)N1C[N]2=c3c(=N[C@H]([C@@H]2[C@H]1C)C)nc([nH]c3=O)N)O)O)O)O

InChI 1/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H5-,32,33,34,35,40,41,45,46,47,48,49)/p-2/fC31H41N6O16P/h35H,32H2/q-2

InChI_3D 1S/C31H44N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H3,32,33,34,35,45)/t13-,14+,17+,18+,19-,20+,22+,24+,25+,26+,30-/m0/s1

AuxInfo 1/2/N:21,22,1,2,3,4,26,24,23,27,25,13,17,18,5,6,29,30,28,19,11,14,7,31,15,16,8,9,12,20,10,37,32,33,34,35,36,48,49,38,42,50,46,47,41,39,43,40,44,51,52,45,53,54/E:(3,4)(5,6)(40,41)(46,47)(48,49)/F:m/E:m/CRV:37+1,48-1/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NO-O-O-OOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;;;;;;s15;s14;s14;s15;s16;s17;s18;s5;s11;s19;s24;;s12s26;s23;s27;s29s30;d8s17;s8d10;s9s10;s6s13s18;d7s13s14;s10;s11;s12;;d9;d11;d12;;s19s20;s15;s16;s29;s30;s31;s20s27;s25;s28;s40d44s52s53;s1;s2;s3;s4;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s34;s37;s37;s46;s47;s48;s49;s50;/rC:6.2074,4.9843,0;4.7076,5.8566,0;5.702,4.1153,0;4.2022,4.9877,0;5.7076,5.8505,0;4.6969,4.1126,0;1.7358,1.0056,0;1.7371,0,0;.8679,1.5134,0;;2.6903,16.3403,0;2.6675,12.3404,0;2.814,2.4976,0;3.4726,1.0054,0;9.4016,13.5139,0;9.8986,12.6444,0;3.4748,.0022,0;4.224,1.6775,0;8.4231,13.3076,0;9.227,11.9014,0;3.8165,-.9376,0;5.0917,2.1746,0;6.2104,6.7149,0;2.6846,15.3403,0;6.6732,13.3176,0;2.6789,14.3403,0;8.2215,10.1725,0;2.6732,13.3404,0;6.7132,7.5793,0;7.7187,9.3081,0;7.216,8.4437,0;2.6038,-.4989,0;.8679,-.4978,0;0,1.0056,0;3.817,2.5999,0;2.6012,1.5124,0;-.8653,-.5012,0;3.5592,16.8354,0;1.7987,11.8453,0;4.6675,12.329,0;.8679,2.5134,0;1.8272,16.8452,0;3.5307,11.8354,0;4.6789,14.3289,0;8.3109,12.3135,0;11.0027,14.2203,0;11.0661,11.3408,0;5.8488,8.0821,0;6.8543,9.8109,0;8.0804,7.9409,0;8.7243,11.037,0;5.6732,13.3233,0;3.6732,13.3347,0;4.6732,13.329,0;6.7074,4.9834,0;4.4596,6.2907,0;5.9519,3.6823,0;3.7022,4.9907,0;2.3169,2.5515,0;2.8156,2.9976,0;3.0394,.7556,0;9.2483,13.9898,0;10.3041,12.9369,0;3.9671,.0895,0;4.5166,1.272,0;8.3727,13.8051,0;9.6308,11.6065,0;3.3467,-1.1085,0;4.2864,-.7667,0;3.9874,-1.4075,0;5.3402,1.7408,0;4.8431,2.6085,0;5.5255,2.4232,0;5.7782,6.9663,0;6.6426,6.4635,0;2.1846,15.3432,0;3.1846,15.3375,0;6.676,13.8176,0;6.6703,12.8176,0;2.1789,14.3432,0;3.1789,14.3375,0;8.6537,9.9212,0;7.7893,10.4239,0;2.1732,13.3432,0;7.1454,7.3279,0;8.1509,9.0567,0;6.7837,8.6951,0;-.4337,1.2543,0;-.8646,-1.0012,0;-1.2987,-.2518,0;11.0566,14.7173,0;11.5555,11.4435,0;5.4149,7.8335,0;6.8559,10.3109,0;8.0788,7.4409,0;

Duplicates ChEBI16568_s0_p0_t1;ChEBI16568_s0_p7_t1;ChEBI57818_s0_p0_t1;ChEBI57818_s0_p7_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16568_s0_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16568_s0_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16568_s0_p0_t1.sdf

Formula	C₃₁H₄₁N₆O₁₆P
MW	784.67
InChIKey	CMVFSLRBKZJGTR-DNAKDXGKNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	98
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	102
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	22
HB_Donor	10
HB_Acceptor	12
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	16
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-4.11
logP	-4.1786
PSA	359.51
MR	191.535
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-660.20523
PM7_Total_Energy_ev	-10380.60646
PM7_Electronic_Energy_ev	-128207.01765
PM7_Dipole_Debye	19.55103
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-2.633
PM7_LUMO_Energy_ev	1.58
PM7_COSMO_Area_square_ang	571.79
PM7_COSMO_Volue_cubic_ang	857.98
PM7_Electron_Affinity_ev	-1.58
PM7_Ionization_Energy_ev	2.633
PM7_Energy_Gap_ev	4.213
PM7_Global_Hardness_ev	2.1065
PM7_Global_Softness_ev	0.47472110135295514
PM7_Chemical_Potential_ev	-0.5265
PM7_Electronigativity_ev	0.5265
PM7_Back_Donation_Energy_ev	-0.526625
PM7_Electrophilicity_ev	0.06579687870875861
OPENEYE_Name	(2~{S})-2-[[(2~{R},3~{S},4~{R},5~{S})-5-[(2~{R},3~{R},4~{R})-5-[4-[(6~{S},6~{a}~{S},7~{R},8~{R})-3-amino-6,7-dimethyl-1-oxo-6,6~{a},7,9-tetrahydro-2~{H}-imidazo[1,5-f]pteridin-10-ium-8-yl]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)N3C[N+]4=c5c(=NC(C4C3C)C)nc([nH]c5=O)N
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)N1C[N]2=c3c(=N[C@H]([C@@H]2[C@H]1C)C)nc([nH]c3=O)N)O)O)O)O
InChI	1/C31H43N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H5-,32,33,34,35,40,41,45,46,47,48,49)/p-2/fC31H41N6O16P/h35H,32H2/q-2
InChI_3D	1S/C31H44N6O16P/c1-13-22-14(2)36(12-37(22)23-27(33-13)34-31(32)35-28(23)45)16-5-3-15(4-6-16)9-17(38)24(42)18(39)10-50-30-26(44)25(43)20(52-30)11-51-54(48,49)53-19(29(46)47)7-8-21(40)41/h3-6,13-14,17-20,22,24-26,30,38-39,42-44H,7-12H2,1-2H3,(H,40,41)(H,46,47)(H,48,49)(H3,32,33,34,35,45)/t13-,14+,17+,18+,19-,20+,22+,24+,25+,26+,30-/m0/s1
AuxInfo	1/2/N:21,22,1,2,3,4,26,24,23,27,25,13,17,18,5,6,29,30,28,19,11,14,7,31,15,16,8,9,12,20,10,37,32,33,34,35,36,48,49,38,42,50,46,47,41,39,43,40,44,51,52,45,53,54/E:(3,4)(5,6)(40,41)(46,47)(48,49)/F:m/E:m/CRV:37+1,48-1/rA:95cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NO-O-O-OOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s7;s7;;;;;;;s15;s14;s14;s15;s16;s17;s18;s5;s11;s19;s24;;s12s26;s23;s27;s29s30;d8s17;s8d10;s9s10;s6s13s18;d7s13s14;s10;s11;s12;;d9;d11;d12;;s19s20;s15;s16;s29;s30;s31;s20s27;s25;s28;s40d44s52s53;s1;s2;s3;s4;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s34;s37;s37;s46;s47;s48;s49;s50;/rC:6.2074,4.9843,0;4.7076,5.8566,0;5.702,4.1153,0;4.2022,4.9877,0;5.7076,5.8505,0;4.6969,4.1126,0;1.7358,1.0056,0;1.7371,0,0;.8679,1.5134,0;;2.6903,16.3403,0;2.6675,12.3404,0;2.814,2.4976,0;3.4726,1.0054,0;9.4016,13.5139,0;9.8986,12.6444,0;3.4748,.0022,0;4.224,1.6775,0;8.4231,13.3076,0;9.227,11.9014,0;3.8165,-.9376,0;5.0917,2.1746,0;6.2104,6.7149,0;2.6846,15.3403,0;6.6732,13.3176,0;2.6789,14.3403,0;8.2215,10.1725,0;2.6732,13.3404,0;6.7132,7.5793,0;7.7187,9.3081,0;7.216,8.4437,0;2.6038,-.4989,0;.8679,-.4978,0;0,1.0056,0;3.817,2.5999,0;2.6012,1.5124,0;-.8653,-.5012,0;3.5592,16.8354,0;1.7987,11.8453,0;4.6675,12.329,0;.8679,2.5134,0;1.8272,16.8452,0;3.5307,11.8354,0;4.6789,14.3289,0;8.3109,12.3135,0;11.0027,14.2203,0;11.0661,11.3408,0;5.8488,8.0821,0;6.8543,9.8109,0;8.0804,7.9409,0;8.7243,11.037,0;5.6732,13.3233,0;3.6732,13.3347,0;4.6732,13.329,0;6.7074,4.9834,0;4.4596,6.2907,0;5.9519,3.6823,0;3.7022,4.9907,0;2.3169,2.5515,0;2.8156,2.9976,0;3.0394,.7556,0;9.2483,13.9898,0;10.3041,12.9369,0;3.9671,.0895,0;4.5166,1.272,0;8.3727,13.8051,0;9.6308,11.6065,0;3.3467,-1.1085,0;4.2864,-.7667,0;3.9874,-1.4075,0;5.3402,1.7408,0;4.8431,2.6085,0;5.5255,2.4232,0;5.7782,6.9663,0;6.6426,6.4635,0;2.1846,15.3432,0;3.1846,15.3375,0;6.676,13.8176,0;6.6703,12.8176,0;2.1789,14.3432,0;3.1789,14.3375,0;8.6537,9.9212,0;7.7893,10.4239,0;2.1732,13.3432,0;7.1454,7.3279,0;8.1509,9.0567,0;6.7837,8.6951,0;-.4337,1.2543,0;-.8646,-1.0012,0;-1.2987,-.2518,0;11.0566,14.7173,0;11.5555,11.4435,0;5.4149,7.8335,0;6.8559,10.3109,0;8.0788,7.4409,0;
Duplicates	ChEBI16568_s0_p0_t1;ChEBI16568_s0_p7_t1;ChEBI57818_s0_p0_t1;ChEBI57818_s0_p7_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16568_s0_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16568_s0_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16568_s0_p0_t1.sdf