CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13441 (11190)

Formula C₂₉H₂₄N₄O₈

MW 556.53

InChIKey KUEUWHJGRZKESU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 41

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 0

HB_Acceptor 8

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.28

logP 2.9808

PSA 156.76

MR 140.271

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -192.50674

PM7_Total_Energy_ev -6991.65319

PM7_Electronic_Energy_ev -67941.04744

PM7_Dipole_Debye 3.45297

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.637

PM7_LUMO_Energy_ev -1.172

PM7_COSMO_Area_square_ang 503.84

PM7_COSMO_Volue_cubic_ang 637.2

PM7_Electron_Affinity_ev 1.172

PM7_Ionization_Energy_ev 10.637

PM7_Energy_Gap_ev 9.465

PM7_Global_Hardness_ev 4.7325

PM7_Global_Softness_ev 0.21130480718436345

PM7_Chemical_Potential_ev -5.9045

PM7_Electronigativity_ev 5.9045

PM7_Back_Donation_Energy_ev -1.183125

PM7_Electrophilicity_ev 3.6833724511357633

OPENEYE_Name [3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)OCC(COC(=O)c2cccnc2)(COC(=O)c3cccnc3)COC(=O)c4cccnc4

Canonical_SMILES O=C(c1cccnc1)OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1

InChI 1/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2

InChI_3D 1S/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,25,26,27,28,17,18,19,20,21,22,23,24,29,30,31,32,33,34,35,36,37,38,39,40,41/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(30,31,32,33)(34,35,36,37)(38,39,40,41)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s2;s3;s4;;;;;s5d13;s6d14;s7d15;s8d16;s17;s18;s19;s20;;;;;s25s26s27s28;d9s13;d10s14;d11s15;d12s16;d21;d22;d23;d24;s21s25;s22s26;s23s27;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-.8675,.4975,0;5.3352,4.6901,0;3.3251,-5.7052,0;9.5278,-1.5125,0;;4.8377,3.8226,0;3.8226,-4.8377,0;8.6603,-1.015,0;-.8675,1.5027,0;6.3404,4.6901,0;2.3199,-5.7052,0;9.5278,-2.5177,0;.8675,1.5027,0;6.3404,2.9551,0;2.3199,-3.9702,0;7.7928,-2.5177,0;.8675,.4975,0;5.3352,2.9551,0;3.3251,-3.9702,0;7.7928,-1.5125,0;1.7328,-.0038,0;4.8339,2.0898,0;3.8264,-3.1049,0;6.9275,-1.0113,0;3.4648,-.0063,0;4.8314,.3578,0;3.8289,-1.3728,0;5.1954,-1.0088,0;4.3301,-.5075,0;0,2.0104,0;6.8481,3.8226,0;1.8122,-4.8377,0;8.6603,-3.0254,0;1.7313,-1.0038,0;3.8339,2.0913,0;4.8264,-3.1063,0;6.9289,-.0113,0;2.5995,.495,0;5.3327,1.2231,0;3.3276,-2.2381,0;6.0607,-1.51,0;-1.3001,.2469,0;5.0845,5.1228,0;3.5758,-6.1378,0;9.9604,-1.2619,0;0,-.5,0;4.3377,3.8226,0;4.3226,-4.8377,0;8.6603,-.515,0;-1.3012,1.7514,0;6.5891,5.1239,0;2.0712,-6.1389,0;9.9615,-2.7665,0;1.3012,1.7514,0;6.5891,2.5214,0;2.0712,-3.5364,0;7.359,-2.7665,0;3.7155,.4264,0;3.2142,-.4389,0;4.3988,.6084,0;5.2641,.1071,0;4.2615,-1.6235,0;3.3962,-1.1222,0;5.4461,-.5761,0;4.9448,-1.4414,0;

Duplicates DB13441

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13441.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13441.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13441.sdf

Formula	C₂₉H₂₄N₄O₈
MW	556.53
InChIKey	KUEUWHJGRZKESU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	41
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	0
HB_Acceptor	8
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.28
logP	2.9808
PSA	156.76
MR	140.271
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-192.50674
PM7_Total_Energy_ev	-6991.65319
PM7_Electronic_Energy_ev	-67941.04744
PM7_Dipole_Debye	3.45297
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.637
PM7_LUMO_Energy_ev	-1.172
PM7_COSMO_Area_square_ang	503.84
PM7_COSMO_Volue_cubic_ang	637.2
PM7_Electron_Affinity_ev	1.172
PM7_Ionization_Energy_ev	10.637
PM7_Energy_Gap_ev	9.465
PM7_Global_Hardness_ev	4.7325
PM7_Global_Softness_ev	0.21130480718436345
PM7_Chemical_Potential_ev	-5.9045
PM7_Electronigativity_ev	5.9045
PM7_Back_Donation_Energy_ev	-1.183125
PM7_Electrophilicity_ev	3.6833724511357633
OPENEYE_Name	[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)OCC(COC(=O)c2cccnc2)(COC(=O)c3cccnc3)COC(=O)c4cccnc4
Canonical_SMILES	O=C(c1cccnc1)OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1
InChI	1/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2
InChI_3D	1S/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,25,26,27,28,17,18,19,20,21,22,23,24,29,30,31,32,33,34,35,36,37,38,39,40,41/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26,27,28)(30,31,32,33)(34,35,36,37)(38,39,40,41)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;d4;s1;s2;s3;s4;;;;;s5d13;s6d14;s7d15;s8d16;s17;s18;s19;s20;;;;;s25s26s27s28;d9s13;d10s14;d11s15;d12s16;d21;d22;d23;d24;s21s25;s22s26;s23s27;s24s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-.8675,.4975,0;5.3352,4.6901,0;3.3251,-5.7052,0;9.5278,-1.5125,0;;4.8377,3.8226,0;3.8226,-4.8377,0;8.6603,-1.015,0;-.8675,1.5027,0;6.3404,4.6901,0;2.3199,-5.7052,0;9.5278,-2.5177,0;.8675,1.5027,0;6.3404,2.9551,0;2.3199,-3.9702,0;7.7928,-2.5177,0;.8675,.4975,0;5.3352,2.9551,0;3.3251,-3.9702,0;7.7928,-1.5125,0;1.7328,-.0038,0;4.8339,2.0898,0;3.8264,-3.1049,0;6.9275,-1.0113,0;3.4648,-.0063,0;4.8314,.3578,0;3.8289,-1.3728,0;5.1954,-1.0088,0;4.3301,-.5075,0;0,2.0104,0;6.8481,3.8226,0;1.8122,-4.8377,0;8.6603,-3.0254,0;1.7313,-1.0038,0;3.8339,2.0913,0;4.8264,-3.1063,0;6.9289,-.0113,0;2.5995,.495,0;5.3327,1.2231,0;3.3276,-2.2381,0;6.0607,-1.51,0;-1.3001,.2469,0;5.0845,5.1228,0;3.5758,-6.1378,0;9.9604,-1.2619,0;0,-.5,0;4.3377,3.8226,0;4.3226,-4.8377,0;8.6603,-.515,0;-1.3012,1.7514,0;6.5891,5.1239,0;2.0712,-6.1389,0;9.9615,-2.7665,0;1.3012,1.7514,0;6.5891,2.5214,0;2.0712,-3.5364,0;7.359,-2.7665,0;3.7155,.4264,0;3.2142,-.4389,0;4.3988,.6084,0;5.2641,.1071,0;4.2615,-1.6235,0;3.3962,-1.1222,0;5.4461,-.5761,0;4.9448,-1.4414,0;
Duplicates	DB13441
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13441.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13441.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13441.sdf