CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03925 (4223)

Formula C₂₃H₃₀N₆O₄

MW 454.53

InChIKey HMPQTEPEMQZWQH-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.52

logP 3.0195

PSA 149.16

MR 124.218

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.55472

PM7_Total_Energy_ev -5527.78632

PM7_Electronic_Energy_ev -53886.19578

PM7_Dipole_Debye 2.99434

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.237

PM7_LUMO_Energy_ev -0.263

PM7_COSMO_Area_square_ang 431.67

PM7_COSMO_Volue_cubic_ang 561.27

PM7_Electron_Affinity_ev 0.263

PM7_Ionization_Energy_ev 8.237

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -4.25

PM7_Electronigativity_ev 4.25

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 2.2651743165287184

OPENEYE_Name 2-(5-amino-6-oxo-2-phenyl-pyrimidin-1-yl)-~{N}-[(1~{R})-1-[(~{R})-(5-~{tert}-butyl-1,3,4-oxadiazol-2-yl)-hydroxy-methyl]-2-methyl-propyl]acetamide

SMILES c1ccc(cc1)c2ncc(c(=O)n2CC(=O)NC(C(c3nnc(o3)C(C)(C)C)O)C(C)C)N

Canonical_SMILES O=C(Cn1c(ncc(c1=O)N)c1ccccc1)N[C@@H]([C@H](c1nnc(o1)C(C)(C)C)O)C(C)C

InChI 1/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/f/h26H

InChI_3D 1S/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m1/s1

AuxInfo 1/1/N:14,15,16,17,18,1,2,3,4,5,9,19,21,6,11,13,22,20,10,7,12,8,23,28,26,29,24,25,27,31,33,30,32/E:(1,2)(3,4,5)(7,8)(9,10)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;d9;s11;;;;;;;s13;s7;s14s15;s20s21;s8s16s17s18;d7;d8s24;s9d10;s10s12s19;s11;s13s22;d12;d13;s7s8;s20;s1;s2;s3;s4;s5;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s28;s28;s29;s33;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;2.6023,1.5026,0;-.2666,5.0126,0;-1.8078,4.5142,0;.8674,-.4976,0;1.7348,1.0051,0;;0,1.0051,0;.8674,3.5126,0;2.7334,6.0126,0;3.7334,5.0126,0;-3.2042,4.738,0;-2.0316,3.1178,0;-3.428,3.3416,0;.8674,2.5126,0;.7334,5.0126,0;2.7334,5.0126,0;1.7334,5.0126,0;-2.6179,3.9279,0;-.8561,5.8223,0;-1.809,5.5141,0;1.7348,0,0;.8674,1.5126,0;-.8653,-.5012,0;1.7334,4.0126,0;-.8675,1.5026,0;.0014,4.0126,0;-.8579,4.2005,0;.7334,6.0126,0;4.78,2.7515,0;4.7789,1.2521,0;3.4852,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;.8674,-.9976,0;2.2334,6.0126,0;3.2334,6.0126,0;2.7334,6.5126,0;3.7334,4.5126,0;3.7334,5.5126,0;4.2334,5.0126,0;-2.7992,5.0311,0;-3.6092,4.4448,0;-3.4974,5.143,0;-2.4366,2.8247,0;-1.7384,2.7128,0;-1.6265,3.411,0;-3.7211,3.7466,0;-3.1348,2.9365,0;-3.833,3.0484,0;.3674,2.5126,0;1.3674,2.5126,0;.7334,4.5126,0;2.7334,4.5126,0;1.7334,5.5126,0;-1.2987,-.2518,0;-.8646,-1.0012,0;2.1664,3.7626,0;.3004,6.2626,0;

Duplicates DB03925

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03925.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03925.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03925.sdf

Formula	C₂₃H₃₀N₆O₄
MW	454.53
InChIKey	HMPQTEPEMQZWQH-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.52
logP	3.0195
PSA	149.16
MR	124.218
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.55472
PM7_Total_Energy_ev	-5527.78632
PM7_Electronic_Energy_ev	-53886.19578
PM7_Dipole_Debye	2.99434
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.237
PM7_LUMO_Energy_ev	-0.263
PM7_COSMO_Area_square_ang	431.67
PM7_COSMO_Volue_cubic_ang	561.27
PM7_Electron_Affinity_ev	0.263
PM7_Ionization_Energy_ev	8.237
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-4.25
PM7_Electronigativity_ev	4.25
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	2.2651743165287184
OPENEYE_Name	2-(5-amino-6-oxo-2-phenyl-pyrimidin-1-yl)-~{N}-[(1~{R})-1-[(~{R})-(5-~{tert}-butyl-1,3,4-oxadiazol-2-yl)-hydroxy-methyl]-2-methyl-propyl]acetamide
SMILES	c1ccc(cc1)c2ncc(c(=O)n2CC(=O)NC(C(c3nnc(o3)C(C)(C)C)O)C(C)C)N
Canonical_SMILES	O=C(Cn1c(ncc(c1=O)N)c1ccccc1)N[C@@H]([C@H](c1nnc(o1)C(C)(C)C)O)C(C)C
InChI	1/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/f/h26H
InChI_3D	1S/C23H30N6O4/c1-13(2)17(18(31)20-27-28-22(33-20)23(3,4)5)26-16(30)12-29-19(14-9-7-6-8-10-14)25-11-15(24)21(29)32/h6-11,13,17-18,31H,12,24H2,1-5H3,(H,26,30)/t17-,18-/m1/s1
AuxInfo	1/1/N:14,15,16,17,18,1,2,3,4,5,9,19,21,6,11,13,22,20,10,7,12,8,23,28,26,29,24,25,27,31,33,30,32/E:(1,2)(3,4,5)(7,8)(9,10)/F:m/E:m/rA:63cCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s6;d9;s11;;;;;;;s13;s7;s14s15;s20s21;s8s16s17s18;d7;d8s24;s9d10;s10s12s19;s11;s13s22;d12;d13;s7s8;s20;s1;s2;s3;s4;s5;s9;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s28;s28;s29;s33;/rC:4.3462,2.5028,0;4.3462,1.5027,0;3.4831,3.0078,0;3.4743,1.0026,0;2.6111,2.5077,0;2.6023,1.5026,0;-.2666,5.0126,0;-1.8078,4.5142,0;.8674,-.4976,0;1.7348,1.0051,0;;0,1.0051,0;.8674,3.5126,0;2.7334,6.0126,0;3.7334,5.0126,0;-3.2042,4.738,0;-2.0316,3.1178,0;-3.428,3.3416,0;.8674,2.5126,0;.7334,5.0126,0;2.7334,5.0126,0;1.7334,5.0126,0;-2.6179,3.9279,0;-.8561,5.8223,0;-1.809,5.5141,0;1.7348,0,0;.8674,1.5126,0;-.8653,-.5012,0;1.7334,4.0126,0;-.8675,1.5026,0;.0014,4.0126,0;-.8579,4.2005,0;.7334,6.0126,0;4.78,2.7515,0;4.7789,1.2521,0;3.4852,3.5078,0;3.4743,.5026,0;2.1796,2.7602,0;.8674,-.9976,0;2.2334,6.0126,0;3.2334,6.0126,0;2.7334,6.5126,0;3.7334,4.5126,0;3.7334,5.5126,0;4.2334,5.0126,0;-2.7992,5.0311,0;-3.6092,4.4448,0;-3.4974,5.143,0;-2.4366,2.8247,0;-1.7384,2.7128,0;-1.6265,3.411,0;-3.7211,3.7466,0;-3.1348,2.9365,0;-3.833,3.0484,0;.3674,2.5126,0;1.3674,2.5126,0;.7334,4.5126,0;2.7334,4.5126,0;1.7334,5.5126,0;-1.2987,-.2518,0;-.8646,-1.0012,0;2.1664,3.7626,0;.3004,6.2626,0;
Duplicates	DB03925
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03925.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03925.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03925.sdf