CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13422 (11172)

Formula C₃₀H₂₄N₄O₁₀

MW 600.54

InChIKey FUWFSXZKBMCSKF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 44

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 14

HB_Donor 1

HB_Acceptor 9

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 1.57

logP 1.819

PSA 186.22

MR 145.509

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.27931

PM7_Total_Energy_ev -7704.65898

PM7_Electronic_Energy_ev -79532.82034

PM7_Dipole_Debye 2.63353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.558

PM7_LUMO_Energy_ev -1.101

PM7_COSMO_Area_square_ang 493.34

PM7_COSMO_Volue_cubic_ang 675.96

PM7_Electron_Affinity_ev 1.101

PM7_Ionization_Energy_ev 10.558

PM7_Energy_Gap_ev 9.457

PM7_Global_Hardness_ev 4.7285

PM7_Global_Softness_ev 0.2114835571534313

PM7_Chemical_Potential_ev -5.8295

PM7_Electronigativity_ev 5.8295

PM7_Back_Donation_Energy_ev -1.182125

PM7_Electrophilicity_ev 3.5934302897324732

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R})-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)tetrahydrofuran-2-yl]methyl pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)OC2C(C(OC2COC(=O)c3cccnc3)(COC(=O)c4cccnc4)O)OC(=O)c5cccnc5

Canonical_SMILES O=C(c1cccnc1)O[C@@H]1[C@@H](COC(=O)c2cccnc2)O[C@]([C@H]1OC(=O)c1cccnc1)(O)COC(=O)c1cccnc1

InChI 1/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2

InChI_3D 1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25+,30-/m1/s1

AuxInfo 1/0/N:3,4,1,2,7,8,5,6,11,12,9,10,15,16,13,14,29,30,19,20,17,18,27,25,26,23,24,21,22,28,33,34,31,32,37,38,35,36,40,43,44,41,42,39/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s2;s3;s4;;;;;s5d13;s6d14;s7d15;s8d16;s17;s18;s19;s20;;s25;s25;s26;s27;s28;d9s13;d10s14;d11s15;d12s16;d21;d22;d23;d24;s27s28;s28;s21s25;s22s26;s23s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s26;s27;s29;s29;s30;s30;s40;/rC:-.8675,.4975,0;3.817,5.5406,0;1.7356,-6.1839,0;11.4192,-.7053,0;;3.6126,4.5617,0;2.477,-5.5128,0;10.4241,-.8043,0;-.8675,1.5027,0;4.7727,5.8519,0;.7797,-5.8731,0;11.8305,.2119,0;.8675,1.5027,0;5.3101,4.2022,0;1.3163,-4.2231,0;10.2474,.9219,0;.8675,.4975,0;4.3543,3.8909,0;2.2722,-4.534,0;9.8361,.0047,0;1.7328,-.0038,0;4.1457,2.9129,0;3.0165,-3.8662,0;8.8414,-.0986,0;4.1138,-.3822,0;4.5233,.5318,0;4.8571,-1.0511,0;5.5194,.4272,0;3.5546,-2.2198,0;7.26,.6079,0;0,2.0104,0;5.5241,5.1843,0;.5652,-4.8911,0;11.2467,1.0301,0;1.7313,-1.0038,0;3.1944,2.6046,0;3.967,-4.1768,0;8.4336,-1.0116,0;5.7264,-.5559,0;5.52,1.4272,0;2.5995,.495,0;4.8884,2.2433,0;2.8103,-2.8877,0;8.2547,.7112,0;-1.3001,.2469,0;3.4447,5.8744,0;1.8402,-6.6729,0;11.7114,-1.111,0;0,-.5,0;3.1372,4.4068,0;2.9525,-5.6675,0;10.2195,-1.2605,0;-1.3012,1.7514,0;4.8749,6.3414,0;.409,-6.2086,0;12.3281,.2613,0;1.3012,1.7514,0;5.6809,3.8669,0;1.2139,-3.7337,0;9.9535,1.3263,0;3.8197,-.7865,0;4.048,.687,0;5.1495,-1.4567,0;3.8885,-2.592,0;3.2207,-1.8477,0;7.3117,.1106,0;7.2084,1.1052,0;5.9531,1.6769,0;

Duplicates DB13422

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13422.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13422.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13422.sdf

Formula	C₃₀H₂₄N₄O₁₀
MW	600.54
InChIKey	FUWFSXZKBMCSKF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	44
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	14
HB_Donor	1
HB_Acceptor	9
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	1.57
logP	1.819
PSA	186.22
MR	145.509
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.27931
PM7_Total_Energy_ev	-7704.65898
PM7_Electronic_Energy_ev	-79532.82034
PM7_Dipole_Debye	2.63353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.558
PM7_LUMO_Energy_ev	-1.101
PM7_COSMO_Area_square_ang	493.34
PM7_COSMO_Volue_cubic_ang	675.96
PM7_Electron_Affinity_ev	1.101
PM7_Ionization_Energy_ev	10.558
PM7_Energy_Gap_ev	9.457
PM7_Global_Hardness_ev	4.7285
PM7_Global_Softness_ev	0.2114835571534313
PM7_Chemical_Potential_ev	-5.8295
PM7_Electronigativity_ev	5.8295
PM7_Back_Donation_Energy_ev	-1.182125
PM7_Electrophilicity_ev	3.5934302897324732
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R})-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)tetrahydrofuran-2-yl]methyl pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)OC2C(C(OC2COC(=O)c3cccnc3)(COC(=O)c4cccnc4)O)OC(=O)c5cccnc5
Canonical_SMILES	O=C(c1cccnc1)O[C@@H]1[C@@H](COC(=O)c2cccnc2)O[C@]([C@H]1OC(=O)c1cccnc1)(O)COC(=O)c1cccnc1
InChI	1/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2
InChI_3D	1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25+,30-/m1/s1
AuxInfo	1/0/N:3,4,1,2,7,8,5,6,11,12,9,10,15,16,13,14,29,30,19,20,17,18,27,25,26,23,24,21,22,28,33,34,31,32,37,38,35,36,40,43,44,41,42,39/rA:68cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s2;s3;s4;;;;;s5d13;s6d14;s7d15;s8d16;s17;s18;s19;s20;;s25;s25;s26;s27;s28;d9s13;d10s14;d11s15;d12s16;d21;d22;d23;d24;s27s28;s28;s21s25;s22s26;s23s29;s24s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s26;s27;s29;s29;s30;s30;s40;/rC:-.8675,.4975,0;3.817,5.5406,0;1.7356,-6.1839,0;11.4192,-.7053,0;;3.6126,4.5617,0;2.477,-5.5128,0;10.4241,-.8043,0;-.8675,1.5027,0;4.7727,5.8519,0;.7797,-5.8731,0;11.8305,.2119,0;.8675,1.5027,0;5.3101,4.2022,0;1.3163,-4.2231,0;10.2474,.9219,0;.8675,.4975,0;4.3543,3.8909,0;2.2722,-4.534,0;9.8361,.0047,0;1.7328,-.0038,0;4.1457,2.9129,0;3.0165,-3.8662,0;8.8414,-.0986,0;4.1138,-.3822,0;4.5233,.5318,0;4.8571,-1.0511,0;5.5194,.4272,0;3.5546,-2.2198,0;7.26,.6079,0;0,2.0104,0;5.5241,5.1843,0;.5652,-4.8911,0;11.2467,1.0301,0;1.7313,-1.0038,0;3.1944,2.6046,0;3.967,-4.1768,0;8.4336,-1.0116,0;5.7264,-.5559,0;5.52,1.4272,0;2.5995,.495,0;4.8884,2.2433,0;2.8103,-2.8877,0;8.2547,.7112,0;-1.3001,.2469,0;3.4447,5.8744,0;1.8402,-6.6729,0;11.7114,-1.111,0;0,-.5,0;3.1372,4.4068,0;2.9525,-5.6675,0;10.2195,-1.2605,0;-1.3012,1.7514,0;4.8749,6.3414,0;.409,-6.2086,0;12.3281,.2613,0;1.3012,1.7514,0;5.6809,3.8669,0;1.2139,-3.7337,0;9.9535,1.3263,0;3.8197,-.7865,0;4.048,.687,0;5.1495,-1.4567,0;3.8885,-2.592,0;3.2207,-1.8477,0;7.3117,.1106,0;7.2084,1.1052,0;5.9531,1.6769,0;
Duplicates	DB13422
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13422.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13422.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13422.sdf