CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07029 (6374)

Formula C₂₁H₁₆N₄O₄

MW 388.38

InChIKey QQBNDYARFVOEGW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.284

PSA 80.52

MR 103.215

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1.10499

PM7_Total_Energy_ev -4718.09344

PM7_Electronic_Energy_ev -39305.89356

PM7_Dipole_Debye 4.16141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.898

PM7_LUMO_Energy_ev -0.841

PM7_COSMO_Area_square_ang 348.77

PM7_COSMO_Volue_cubic_ang 446.27

PM7_Electron_Affinity_ev 0.841

PM7_Ionization_Energy_ev 8.898

PM7_Energy_Gap_ev 8.057

PM7_Global_Hardness_ev 4.0285

PM7_Global_Softness_ev 0.24823135161970958

PM7_Chemical_Potential_ev -4.8695

PM7_Electronigativity_ev 4.8695

PM7_Back_Donation_Energy_ev -1.007125

PM7_Electrophilicity_ev 2.94303465930247

OPENEYE_Name 4-(1,3-benzodioxol-5-yloxy)-2-(4-imidazol-1-ylphenoxy)-6-methyl-pyrimidine

SMILES c1cc(ccc1n2ccnc2)Oc3nc(cc(n3)Oc4ccc5c(c4)OCO5)C

Canonical_SMILES Cc1nc(Oc2ccc(cc2)n2ccnc2)nc(c1)Oc1ccc2c(c1)OCO2

InChI 1/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3

InChI_3D 1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3

AuxInfo 1/0/N:21,1,2,4,5,6,3,9,10,8,7,11,20,17,12,15,16,13,14,18,19,22,23,24,25,26,27,28,29/E:(2,3)(4,5)/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;d9;;s1d2;s3;s7d13;s4d5;s6d7;d8;s8;;;s17;s9d11;s17d19;d18s19;s10s11s12;s13s20;s14s20;s16s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s21;/rC:1.742,4.018,0;3.477,4.013,0;2.6035,-3.5101,0;1.7391,3.0128,0;3.4741,3.0078,0;1.7348,-3.0034,0;2.6007,-1.4985,0;;2.1153,7.0563,0;1.8075,6.1048,0;3.4271,6.1026,0;2.611,4.513,0;3.4708,-3.001,0;3.4694,-1.9939,0;2.6052,2.5026,0;1.7334,-1.9976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;5.0199,-2.4952,0;-.8675,1.5026,0;3.1167,7.0549,0;.8674,1.5126,0;1.7348,0,0;2.6139,5.513,0;4.4291,-3.3106,0;4.4268,-1.6812,0;.8674,-1.4976,0;2.6023,1.5026,0;1.3101,4.2699,0;3.9104,4.2624,0;2.6042,-4.0101,0;1.3047,2.7653,0;3.9071,2.7578,0;1.3014,-3.2527,0;2.5997,-.9985,0;-.4327,-.2506,0;1.8214,7.4608,0;1.3317,5.9511,0;3.9026,5.948,0;5.3919,-2.8293,0;5.391,-2.1601,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;

Duplicates DB07029

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07029.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07029.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07029.sdf

Formula	C₂₁H₁₆N₄O₄
MW	388.38
InChIKey	QQBNDYARFVOEGW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.284
PSA	80.52
MR	103.215
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1.10499
PM7_Total_Energy_ev	-4718.09344
PM7_Electronic_Energy_ev	-39305.89356
PM7_Dipole_Debye	4.16141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.898
PM7_LUMO_Energy_ev	-0.841
PM7_COSMO_Area_square_ang	348.77
PM7_COSMO_Volue_cubic_ang	446.27
PM7_Electron_Affinity_ev	0.841
PM7_Ionization_Energy_ev	8.898
PM7_Energy_Gap_ev	8.057
PM7_Global_Hardness_ev	4.0285
PM7_Global_Softness_ev	0.24823135161970958
PM7_Chemical_Potential_ev	-4.8695
PM7_Electronigativity_ev	4.8695
PM7_Back_Donation_Energy_ev	-1.007125
PM7_Electrophilicity_ev	2.94303465930247
OPENEYE_Name	4-(1,3-benzodioxol-5-yloxy)-2-(4-imidazol-1-ylphenoxy)-6-methyl-pyrimidine
SMILES	c1cc(ccc1n2ccnc2)Oc3nc(cc(n3)Oc4ccc5c(c4)OCO5)C
Canonical_SMILES	Cc1nc(Oc2ccc(cc2)n2ccnc2)nc(c1)Oc1ccc2c(c1)OCO2
InChI	1/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3
InChI_3D	1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3
AuxInfo	1/0/N:21,1,2,4,5,6,3,9,10,8,7,11,20,17,12,15,16,13,14,18,19,22,23,24,25,26,27,28,29/E:(2,3)(4,5)/rA:45nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;d9;;s1d2;s3;s7d13;s4d5;s6d7;d8;s8;;;s17;s9d11;s17d19;d18s19;s10s11s12;s13s20;s14s20;s16s18;s15s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s21;/rC:1.742,4.018,0;3.477,4.013,0;2.6035,-3.5101,0;1.7391,3.0128,0;3.4741,3.0078,0;1.7348,-3.0034,0;2.6007,-1.4985,0;;2.1153,7.0563,0;1.8075,6.1048,0;3.4271,6.1026,0;2.611,4.513,0;3.4708,-3.001,0;3.4694,-1.9939,0;2.6052,2.5026,0;1.7334,-1.9976,0;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;5.0199,-2.4952,0;-.8675,1.5026,0;3.1167,7.0549,0;.8674,1.5126,0;1.7348,0,0;2.6139,5.513,0;4.4291,-3.3106,0;4.4268,-1.6812,0;.8674,-1.4976,0;2.6023,1.5026,0;1.3101,4.2699,0;3.9104,4.2624,0;2.6042,-4.0101,0;1.3047,2.7653,0;3.9071,2.7578,0;1.3014,-3.2527,0;2.5997,-.9985,0;-.4327,-.2506,0;1.8214,7.4608,0;1.3317,5.9511,0;3.9026,5.948,0;5.3919,-2.8293,0;5.391,-2.1601,0;-1.1162,1.0689,0;-.6187,1.9363,0;-1.3012,1.7513,0;
Duplicates	DB07029
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07029.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07029.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07029.sdf