CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03481 (3762)

Formula C₃₁H₄₅N₆O₁₆P

MW 788.7

InChIKey GBMIGEWJAPFSQI-OJCVFGMXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 99

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 103

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 11

ONatoms 22

HB_Donor 11

HB_Acceptor 12

OpenEye_HB_Donors 12

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 11

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -3.24

logP -1.4034

PSA 350.06

MR 194.362

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -701.75347

PM7_Total_Energy_ev -10435.77605

PM7_Electronic_Energy_ev -126752.33338

PM7_Dipole_Debye 5.21017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.168

PM7_LUMO_Energy_ev -0.432

PM7_COSMO_Area_square_ang 593.61

PM7_COSMO_Volue_cubic_ang 867.25

PM7_Electron_Affinity_ev 0.432

PM7_Ionization_Energy_ev 7.168

PM7_Energy_Gap_ev 6.736

PM7_Global_Hardness_ev 3.368

PM7_Global_Softness_ev 0.29691211401425177

PM7_Chemical_Potential_ev -3.8

PM7_Electronigativity_ev 3.8

PM7_Back_Donation_Energy_ev -0.842

PM7_Electrophilicity_ev 2.143705463182898

OPENEYE_Name (2~{S})-2-[[(2~{R},3~{S},4~{S},5~{S})-5-[(2~{R},3~{R},4~{R})-5-[4-[(6~{R},6~{a}~{S},7~{S})-3-amino-6,7-dimethyl-1-oxo-2,5,6,6~{a},7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]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)N3CN4c5c(nc([nH]c5=O)N)NC(C4C3C)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)N1CN2[C@H]([C@@H]1C)[C@@H](C)Nc1c2c(=O)[nH]c(n1)N)O)O)O)O

InChI 1/C31H45N6O16P/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)(H4,32,33,34,35,45)/f/h33,35,40,46,48H,32H2

InChI_3D 1S/C31H45N6O16P/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)(H4,32,33,34,35,45)/t13-,14+,17-,18-,19+,20-,22+,24-,25-,26+,30+/m1/s1

AuxInfo 1/1/N:21,22,1,2,3,4,26,24,23,27,25,13,17,18,5,6,29,30,28,19,11,14,7,31,15,16,8,9,12,20,10,37,33,32,34,35,36,47,48,39,43,49,45,46,38,40,44,41,50,51,52,42,53,54/E:(3,4)(5,6)(40,41)(46,47)(48,49)/F:21,22,1,2,3,4,26,24,23,27,25,13,17,18,5,6,29,30,28,19,11,14,7,31,15,16,8,9,12,20,10,37,33,32,34,35,36,47,48,43,39,49,45,46,38,44,40,50,41,51,52,42,53,54/E:(3,4)(5,6)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;;;;s15;s14;s14;s15;s16;s17;s18;s5;s11;s19;s24;;s12s26;s23;s27;s29s30;s8d10;s8s17;s9s10;s6s13s18;s7s13s14;s10;d9;d11;d12;;s19s20;s11;s12;s15;s16;s29;s30;s31;;s20s27;s25;s28;d41s50s52s53;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;s33;s34;s37;s37;s43;s44;s45;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;;5.7524,19.8214,0;5.0602,16.7359,0;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;5.1979,.3077,0;5.0917,2.1746,0;6.2104,6.7149,0;5.8533,18.8265,0;8.2466,15.0487,0;5.9542,17.8316,0;8.2215,10.1725,0;6.0551,16.8367,0;6.7132,7.5793,0;7.7187,9.3081,0;7.216,8.4437,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0056,0;3.817,2.5999,0;2.6012,1.5124,0;-.8653,-.5012,0;.8679,2.5134,0;4.8404,20.2315,0;4.6501,15.8238,0;9.0398,17.1394,0;8.3109,12.3135,0;6.5636,20.4062,0;4.4753,17.547,0;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;7.944,18.0334,0;8.7243,11.037,0;8.1457,16.0436,0;7.05,16.9376,0;8.0449,17.0385,0;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;3.6457,-.4677,0;4.5166,1.272,0;7.9232,13.3105,0;9.6308,11.6065,0;5.1106,.8,0;5.2852,-.1846,0;5.6902,.395,0;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;5.3558,18.7761,0;6.3507,18.877,0;8.7441,15.0991,0;7.7492,14.9983,0;5.4567,17.7812,0;6.4516,17.8821,0;8.6537,9.9212,0;7.7893,10.4239,0;6.1055,16.3393,0;7.1454,7.3279,0;8.1509,9.0567,0;6.7837,8.6951,0;2.6037,-.9989,0;-.4337,1.2543,0;-.8646,-1.0012,0;-1.2987,-.2518,0;6.5131,20.9037,0;3.9779,17.4966,0;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;8.3496,18.3258,0;

Duplicates DB03481

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03481.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03481.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03481.sdf

Formula	C₃₁H₄₅N₆O₁₆P
MW	788.7
InChIKey	GBMIGEWJAPFSQI-OJCVFGMXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	99
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	103
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	11
ONatoms	22
HB_Donor	11
HB_Acceptor	12
OpenEye_HB_Donors	12
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	11
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-3.24
logP	-1.4034
PSA	350.06
MR	194.362
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-701.75347
PM7_Total_Energy_ev	-10435.77605
PM7_Electronic_Energy_ev	-126752.33338
PM7_Dipole_Debye	5.21017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.168
PM7_LUMO_Energy_ev	-0.432
PM7_COSMO_Area_square_ang	593.61
PM7_COSMO_Volue_cubic_ang	867.25
PM7_Electron_Affinity_ev	0.432
PM7_Ionization_Energy_ev	7.168
PM7_Energy_Gap_ev	6.736
PM7_Global_Hardness_ev	3.368
PM7_Global_Softness_ev	0.29691211401425177
PM7_Chemical_Potential_ev	-3.8
PM7_Electronigativity_ev	3.8
PM7_Back_Donation_Energy_ev	-0.842
PM7_Electrophilicity_ev	2.143705463182898
OPENEYE_Name	(2~{S})-2-[[(2~{R},3~{S},4~{S},5~{S})-5-[(2~{R},3~{R},4~{R})-5-[4-[(6~{R},6~{a}~{S},7~{S})-3-amino-6,7-dimethyl-1-oxo-2,5,6,6~{a},7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]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)N3CN4c5c(nc([nH]c5=O)N)NC(C4C3C)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)N1CN2[C@H]([C@@H]1C)[C@@H](C)Nc1c2c(=O)[nH]c(n1)N)O)O)O)O
InChI	1/C31H45N6O16P/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)(H4,32,33,34,35,45)/f/h33,35,40,46,48H,32H2
InChI_3D	1S/C31H45N6O16P/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)(H4,32,33,34,35,45)/t13-,14+,17-,18-,19+,20-,22+,24-,25-,26+,30+/m1/s1
AuxInfo	1/1/N:21,22,1,2,3,4,26,24,23,27,25,13,17,18,5,6,29,30,28,19,11,14,7,31,15,16,8,9,12,20,10,37,33,32,34,35,36,47,48,39,43,49,45,46,38,40,44,41,50,51,52,42,53,54/E:(3,4)(5,6)(40,41)(46,47)(48,49)/F:21,22,1,2,3,4,26,24,23,27,25,13,17,18,5,6,29,30,28,19,11,14,7,31,15,16,8,9,12,20,10,37,33,32,34,35,36,47,48,43,39,49,45,46,38,44,40,50,41,51,52,42,53,54/E:(3,4)(5,6)/rA:99cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;;;;;;s15;s14;s14;s15;s16;s17;s18;s5;s11;s19;s24;;s12s26;s23;s27;s29s30;s8d10;s8s17;s9s10;s6s13s18;s7s13s14;s10;d9;d11;d12;;s19s20;s11;s12;s15;s16;s29;s30;s31;;s20s27;s25;s28;d41s50s52s53;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;s33;s34;s37;s37;s43;s44;s45;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;;5.7524,19.8214,0;5.0602,16.7359,0;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;5.1979,.3077,0;5.0917,2.1746,0;6.2104,6.7149,0;5.8533,18.8265,0;8.2466,15.0487,0;5.9542,17.8316,0;8.2215,10.1725,0;6.0551,16.8367,0;6.7132,7.5793,0;7.7187,9.3081,0;7.216,8.4437,0;.8679,-.4978,0;2.6038,-.4989,0;0,1.0056,0;3.817,2.5999,0;2.6012,1.5124,0;-.8653,-.5012,0;.8679,2.5134,0;4.8404,20.2315,0;4.6501,15.8238,0;9.0398,17.1394,0;8.3109,12.3135,0;6.5636,20.4062,0;4.4753,17.547,0;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;7.944,18.0334,0;8.7243,11.037,0;8.1457,16.0436,0;7.05,16.9376,0;8.0449,17.0385,0;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;3.6457,-.4677,0;4.5166,1.272,0;7.9232,13.3105,0;9.6308,11.6065,0;5.1106,.8,0;5.2852,-.1846,0;5.6902,.395,0;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;5.3558,18.7761,0;6.3507,18.877,0;8.7441,15.0991,0;7.7492,14.9983,0;5.4567,17.7812,0;6.4516,17.8821,0;8.6537,9.9212,0;7.7893,10.4239,0;6.1055,16.3393,0;7.1454,7.3279,0;8.1509,9.0567,0;6.7837,8.6951,0;2.6037,-.9989,0;-.4337,1.2543,0;-.8646,-1.0012,0;-1.2987,-.2518,0;6.5131,20.9037,0;3.9779,17.4966,0;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;8.3496,18.3258,0;
Duplicates	DB03481
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03481.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03481.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03481.sdf