CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00820 (928)

Formula C₂₂H₁₉N₃O₄

MW 389.41

InChIKey WOXKDUGGOYFFRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 53

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.61

logP 2.0871

PSA 74.87

MR 112.61

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.63598

PM7_Total_Energy_ev -4696.86949

PM7_Electronic_Energy_ev -39811.39774

PM7_Dipole_Debye 1.61017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.53

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 371.76

PM7_COSMO_Volue_cubic_ang 434.74

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 8.53

PM7_Energy_Gap_ev 8.216

PM7_Global_Hardness_ev 4.108

PM7_Global_Softness_ev 0.24342745861733203

PM7_Chemical_Potential_ev -4.422

PM7_Electronigativity_ev 4.422

PM7_Back_Donation_Energy_ev -1.027

PM7_Electrophilicity_ev 2.380000486854917

OPENEYE_Name (2~{R},8~{R})-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione

SMILES c1ccc2c(c1)c3c([nH]2)C(N4C(=O)CN(C(=O)C4C3)C)c5ccc6c(c5)OCO6

Canonical_SMILES O=C1N(C)CC(=O)N2[C@@H]1Cc1c([C@H]2c2ccc3c(c2)OCO3)[nH]c2c1cccc2

InChI 1/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3

InChI_3D 1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1

AuxInfo 1/0/N:22,1,2,3,5,4,6,7,17,18,19,9,8,10,11,21,12,13,15,14,20,16,23,24,25,26,27,28,29/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;s8;d5s8;s6;s7d12;d10;;;s10;s15;;s9s14;s16s17;;s11s14;s16s18s22;s15s20s21;d15;d16;s12s19;s13s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;.4959,1.6721,0;6.0808,.5048,0;-.1539,2.4396,0;1.8276,2.7861,0;5.2135,-1.0018,0;1.4867,1.8453,0;3.4762,-1.004,0;5.2154,.0036,0;.1969,3.3821,0;1.1889,3.5556,0;3.4792,.0014,0;.8719,.5038,0;.8754,-1.5086,0;2.6102,-1.5042,0;;.426,4.9955,0;2.6115,.5047,0;1.7418,-1.0055,0;-.8596,-1.5149,0;4.3407,.5126,0;.0042,-1.0111,0;1.7424,.0018,0;.8715,1.5038,0;.879,-2.5086,0;-.2745,4.272,0;1.3306,4.5527,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;.3256,1.202,0;6.0796,1.0048,0;-.6465,2.3535,0;2.3202,2.8719,0;2.9319,-1.8869,0;2.2894,-1.8877,0;-.4922,-.0882,0;-.1718,.4696,0;.0324,5.3039,0;.6916,5.4192,0;2.9333,.8874,0;1.3086,-.7559,0;-.6077,-1.9468,0;-1.1115,-1.083,0;-1.2915,-1.7669,0;4.3386,1.0126,0;

Duplicates DB00820

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00820.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00820.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00820.sdf

Formula	C₂₂H₁₉N₃O₄
MW	389.41
InChIKey	WOXKDUGGOYFFRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	53
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.61
logP	2.0871
PSA	74.87
MR	112.61
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.63598
PM7_Total_Energy_ev	-4696.86949
PM7_Electronic_Energy_ev	-39811.39774
PM7_Dipole_Debye	1.61017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.53
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	371.76
PM7_COSMO_Volue_cubic_ang	434.74
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	8.53
PM7_Energy_Gap_ev	8.216
PM7_Global_Hardness_ev	4.108
PM7_Global_Softness_ev	0.24342745861733203
PM7_Chemical_Potential_ev	-4.422
PM7_Electronigativity_ev	4.422
PM7_Back_Donation_Energy_ev	-1.027
PM7_Electrophilicity_ev	2.380000486854917
OPENEYE_Name	(2~{R},8~{R})-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILES	c1ccc2c(c1)c3c([nH]2)C(N4C(=O)CN(C(=O)C4C3)C)c5ccc6c(c5)OCO6
Canonical_SMILES	O=C1N(C)CC(=O)N2[C@@H]1Cc1c([C@H]2c2ccc3c(c2)OCO3)[nH]c2c1cccc2
InChI	1/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3
InChI_3D	1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1
AuxInfo	1/0/N:22,1,2,3,5,4,6,7,17,18,19,9,8,10,11,21,12,13,15,14,20,16,23,24,25,26,27,28,29/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s4d7;s8;d5s8;s6;s7d12;d10;;;s10;s15;;s9s14;s16s17;;s11s14;s16s18s22;s15s20s21;d15;d16;s12s19;s13s19;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;/rC:6.9528,-1.0022,0;6.9498,.007,0;6.0818,-1.5041,0;.4959,1.6721,0;6.0808,.5048,0;-.1539,2.4396,0;1.8276,2.7861,0;5.2135,-1.0018,0;1.4867,1.8453,0;3.4762,-1.004,0;5.2154,.0036,0;.1969,3.3821,0;1.1889,3.5556,0;3.4792,.0014,0;.8719,.5038,0;.8754,-1.5086,0;2.6102,-1.5042,0;;.426,4.9955,0;2.6115,.5047,0;1.7418,-1.0055,0;-.8596,-1.5149,0;4.3407,.5126,0;.0042,-1.0111,0;1.7424,.0018,0;.8715,1.5038,0;.879,-2.5086,0;-.2745,4.272,0;1.3306,4.5527,0;7.3861,-1.2517,0;7.382,.2584,0;6.0814,-2.0041,0;.3256,1.202,0;6.0796,1.0048,0;-.6465,2.3535,0;2.3202,2.8719,0;2.9319,-1.8869,0;2.2894,-1.8877,0;-.4922,-.0882,0;-.1718,.4696,0;.0324,5.3039,0;.6916,5.4192,0;2.9333,.8874,0;1.3086,-.7559,0;-.6077,-1.9468,0;-1.1115,-1.083,0;-1.2915,-1.7669,0;4.3386,1.0126,0;
Duplicates	DB00820
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00820.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00820.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/DB00820.sdf