CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03482 (3763)

Formula C₂₈H₃₆N₁₀O₁₅P₂

MW 814.6

InChIKey UXOZEHHQWXVTPI-FZRHBMHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 91

Number_Heavy_Atoms 55

Number_Rings 6

Number_Bonds 96

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 7

ONatoms 25

HB_Donor 9

HB_Acceptor 14

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 15

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -2.69

logP -2.0368

PSA 385.79

MR 187.377

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -619.44072

PM7_Total_Energy_ev -10571.61212

PM7_Electronic_Energy_ev -126613.07629

PM7_Dipole_Debye 8.53624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.043

PM7_LUMO_Energy_ev -1.95

PM7_COSMO_Area_square_ang 593.04

PM7_COSMO_Volue_cubic_ang 865.71

PM7_Electron_Affinity_ev 1.95

PM7_Ionization_Energy_ev 9.043

PM7_Energy_Gap_ev 7.093

PM7_Global_Hardness_ev 3.5465

PM7_Global_Softness_ev 0.28196813760045114

PM7_Chemical_Potential_ev -5.4965

PM7_Electronigativity_ev 5.4965

PM7_Back_Donation_Energy_ev -0.886625

PM7_Electrophilicity_ev 4.259341921612858

OPENEYE_Name [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2~{R},3~{S},4~{S})-5-[8-(dimethylamino)-7-methyl-2,4-dioxo-benzo[g]pteridin-10-yl]-2,3,4-trihydroxy-pentyl] hydrogen phosphate

SMILES c1c(c(cc2c1nc-3c(=O)[nH]c(=O)nc3n2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)N(C)C)C

Canonical_SMILES O=c1[nH]c(=O)c2c(n1)n(C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc3c1ncnc3N)O)O)O)O)O)c1c(n2)cc(c(c1)N(C)C)C

InChI 1/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/f/h35,46,48H,29H2

InChI_3D 1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/t15-,16+,17+,20-,21+,22+,27+/m0/s1

AuxInfo 1/1/N:20,21,22,1,2,24,25,23,3,4,5,7,9,8,26,27,18,6,12,28,16,17,11,10,13,14,19,15,37,30,29,31,32,33,35,38,36,34,46,47,48,44,45,39,40,42,50,41,49,52,51,43,53,55,54/E:(2,3)(46,47)(48,49)/F:20,21,22,1,2,24,25,23,3,4,5,7,9,8,26,27,18,6,12,28,16,17,11,10,13,14,19,15,37,30,29,31,32,33,35,38,36,34,46,47,48,44,45,39,40,50,42,49,41,52,51,43,53,55,54/E:(2,3)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1;s2d7;d2s5;d6;s6;;s12;s12;;;s16;s16;s17;s5;;;s18;;;s24;s25;s26s27;d3s10;s3d11;d4s6;s7d12;d13s15;s4s10s19;s14s15;s8s13s24;s11;s9s21s22;d14;d15;;;s18s19;s16;s17;s26;s27;s28;;;s23;s25;;d41s49s51s53;d42s50s52s53;s1;s2;s3;s4;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s35;s37;s37;s44;s45;s46;s47;s48;s49;s50;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-3.2121,-13.0041,0;-.2431,-14.4986,0;-.0004,1.0081,0;-1.8727,-14.4978,0;-1.7423,1.0075,0;-1.742,-.0006,0;;-1.561,-13.5402,0;-2.8553,-14.7121,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;.3721,-11.1455,0;.778,-12.0611,0;-.6222,-11.2511,0;.0343,-12.7319,0;1.5157,1.8821,0;1.732,-.0017,0;.8645,-1.5009,0;-.6206,-9.5011,0;-2.613,-1.4992,0;-2.6168,-5.4992,0;-2.6139,-2.4992,0;-2.6158,-4.4992,0;-2.6149,-3.4992,0;-2.2326,-12.7993,0;-3.5235,-13.9605,0;-1.0582,-15.09,0;-2.6146,1.512,0;-4.3479,-.4981,0;-.5539,-13.5406,0;-5.2158,1.0053,0;-2.612,-.4992,0;-3.1648,-15.663,0;.8655,-.5009,0;-4.3479,2.5131,0;-6.0811,-.5015,0;.3813,-7.502,0;-3.6187,-7.4982,0;-.8351,-12.2286,0;2.0368,-10.6059,0;1.8068,-13.4768,0;-1.6139,-2.5001,0;-1.6158,-4.5001,0;-3.6149,-3.4982,0;-.6177,-6.5011,0;-2.6196,-8.4992,0;-.6196,-8.5011,0;-2.6177,-6.4992,0;-1.6187,-7.5001,0;-.6187,-7.5011,0;-2.6187,-7.4992,0;-.8752,2.0146,0;-.8741,-1.0016,0;-3.546,-12.6318,0;.2323,-14.6534,0;.2681,-10.6565,0;1.2112,-11.8114,0;-1.1193,-11.1974,0;.406,-13.0664,0;1.7654,1.449,0;1.266,2.3153,0;1.9489,2.1319,0;1.9816,-.435,0;1.4825,.4315,0;2.1653,.2478,0;1.3645,-1.5014,0;.864,-2.0009,0;.3645,-1.5004,0;-.1206,-9.5016,0;-1.1206,-9.5006,0;-3.113,-1.4987,0;-2.113,-1.4997,0;-3.1168,-5.4987,0;-2.1168,-5.4997,0;-3.1139,-2.4987,0;-3.1158,-4.4987,0;-2.1149,-3.4997,0;-5.6495,1.254,0;-3.6539,-15.7667,0;-2.8304,-16.0347,0;2.1411,-10.1169,0;2.304,-13.4245,0;-1.3635,-2.0674,0;-1.3662,-4.9334,0;-3.8644,-3.065,0;-.1845,-6.2515,0;-3.0529,-8.7488,0;

Duplicates DB03482

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03482.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03482.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03482.sdf

Formula	C₂₈H₃₆N₁₀O₁₅P₂
MW	814.6
InChIKey	UXOZEHHQWXVTPI-FZRHBMHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	91
Number_Heavy_Atoms	55
Number_Rings	6
Number_Bonds	96
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	7
ONatoms	25
HB_Donor	9
HB_Acceptor	14
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	15
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-2.69
logP	-2.0368
PSA	385.79
MR	187.377
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-619.44072
PM7_Total_Energy_ev	-10571.61212
PM7_Electronic_Energy_ev	-126613.07629
PM7_Dipole_Debye	8.53624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.043
PM7_LUMO_Energy_ev	-1.95
PM7_COSMO_Area_square_ang	593.04
PM7_COSMO_Volue_cubic_ang	865.71
PM7_Electron_Affinity_ev	1.95
PM7_Ionization_Energy_ev	9.043
PM7_Energy_Gap_ev	7.093
PM7_Global_Hardness_ev	3.5465
PM7_Global_Softness_ev	0.28196813760045114
PM7_Chemical_Potential_ev	-5.4965
PM7_Electronigativity_ev	5.4965
PM7_Back_Donation_Energy_ev	-0.886625
PM7_Electrophilicity_ev	4.259341921612858
OPENEYE_Name	[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2~{R},3~{S},4~{S})-5-[8-(dimethylamino)-7-methyl-2,4-dioxo-benzo[g]pteridin-10-yl]-2,3,4-trihydroxy-pentyl] hydrogen phosphate
SMILES	c1c(c(cc2c1nc-3c(=O)[nH]c(=O)nc3n2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)N(C)C)C
Canonical_SMILES	O=c1[nH]c(=O)c2c(n1)n(C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc3c1ncnc3N)O)O)O)O)O)c1c(n2)cc(c(c1)N(C)C)C
InChI	1/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/f/h35,46,48H,29H2
InChI_3D	1S/C28H36N10O15P2/c1-11-4-12-14(5-13(11)36(2)3)37(25-19(33-12)26(44)35-28(45)34-25)6-15(39)20(41)16(40)7-50-54(46,47)53-55(48,49)51-8-17-21(42)22(43)27(52-17)38-10-32-18-23(29)30-9-31-24(18)38/h4-5,9-10,15-17,20-22,27,39-43H,6-8H2,1-3H3,(H,46,47)(H,48,49)(H2,29,30,31)(H,35,44,45)/t15-,16+,17+,20-,21+,22+,27+/m0/s1
AuxInfo	1/1/N:20,21,22,1,2,24,25,23,3,4,5,7,9,8,26,27,18,6,12,28,16,17,11,10,13,14,19,15,37,30,29,31,32,33,35,38,36,34,46,47,48,44,45,39,40,42,50,41,49,52,51,43,53,55,54/E:(2,3)(46,47)(48,49)/F:20,21,22,1,2,24,25,23,3,4,5,7,9,8,26,27,18,6,12,28,16,17,11,10,13,14,19,15,37,30,29,31,32,33,35,38,36,34,46,47,48,44,45,39,40,50,42,49,41,52,51,43,53,55,54/E:(2,3)/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;;s1;s2d7;d2s5;d6;s6;;s12;s12;;;s16;s16;s17;s5;;;s18;;;s24;s25;s26s27;d3s10;s3d11;d4s6;s7d12;d13s15;s4s10s19;s14s15;s8s13s24;s11;s9s21s22;d14;d15;;;s18s19;s16;s17;s26;s27;s28;;;s23;s25;;d41s49s51s53;d42s50s52s53;s1;s2;s3;s4;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s35;s37;s37;s44;s45;s46;s47;s48;s49;s50;/rC:-.8743,1.5146,0;-.8736,-.5016,0;-3.2121,-13.0041,0;-.2431,-14.4986,0;-.0004,1.0081,0;-1.8727,-14.4978,0;-1.7423,1.0075,0;-1.742,-.0006,0;;-1.561,-13.5402,0;-2.8553,-14.7121,0;-3.48,1.0053,0;-3.4787,-.0003,0;-4.3479,1.5131,0;-5.2158,-.0003,0;.3721,-11.1455,0;.778,-12.0611,0;-.6222,-11.2511,0;.0343,-12.7319,0;1.5157,1.8821,0;1.732,-.0017,0;.8645,-1.5009,0;-.6206,-9.5011,0;-2.613,-1.4992,0;-2.6168,-5.4992,0;-2.6139,-2.4992,0;-2.6158,-4.4992,0;-2.6149,-3.4992,0;-2.2326,-12.7993,0;-3.5235,-13.9605,0;-1.0582,-15.09,0;-2.6146,1.512,0;-4.3479,-.4981,0;-.5539,-13.5406,0;-5.2158,1.0053,0;-2.612,-.4992,0;-3.1648,-15.663,0;.8655,-.5009,0;-4.3479,2.5131,0;-6.0811,-.5015,0;.3813,-7.502,0;-3.6187,-7.4982,0;-.8351,-12.2286,0;2.0368,-10.6059,0;1.8068,-13.4768,0;-1.6139,-2.5001,0;-1.6158,-4.5001,0;-3.6149,-3.4982,0;-.6177,-6.5011,0;-2.6196,-8.4992,0;-.6196,-8.5011,0;-2.6177,-6.4992,0;-1.6187,-7.5001,0;-.6187,-7.5011,0;-2.6187,-7.4992,0;-.8752,2.0146,0;-.8741,-1.0016,0;-3.546,-12.6318,0;.2323,-14.6534,0;.2681,-10.6565,0;1.2112,-11.8114,0;-1.1193,-11.1974,0;.406,-13.0664,0;1.7654,1.449,0;1.266,2.3153,0;1.9489,2.1319,0;1.9816,-.435,0;1.4825,.4315,0;2.1653,.2478,0;1.3645,-1.5014,0;.864,-2.0009,0;.3645,-1.5004,0;-.1206,-9.5016,0;-1.1206,-9.5006,0;-3.113,-1.4987,0;-2.113,-1.4997,0;-3.1168,-5.4987,0;-2.1168,-5.4997,0;-3.1139,-2.4987,0;-3.1158,-4.4987,0;-2.1149,-3.4997,0;-5.6495,1.254,0;-3.6539,-15.7667,0;-2.8304,-16.0347,0;2.1411,-10.1169,0;2.304,-13.4245,0;-1.3635,-2.0674,0;-1.3662,-4.9334,0;-3.8644,-3.065,0;-.1845,-6.2515,0;-3.0529,-8.7488,0;
Duplicates	DB03482
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03482.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03482.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03482.sdf