CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07008 (6348)

Formula C₂₀H₁₄N₄O₄

MW 374.36

InChIKey XPXGYINSBORUMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 46

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 3.01

logP 3.9756

PSA 80.52

MR 98.249

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.01176

PM7_Total_Energy_ev -4567.87901

PM7_Electronic_Energy_ev -37125.5039

PM7_Dipole_Debye 3.36272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.957

PM7_LUMO_Energy_ev -0.899

PM7_COSMO_Area_square_ang 329.64

PM7_COSMO_Volue_cubic_ang 425.53

PM7_Electron_Affinity_ev 0.899

PM7_Ionization_Energy_ev 8.957

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -4.928

PM7_Electronigativity_ev 4.928

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 3.0137979647555224

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

SMILES c1cc(ccc1n2ccnc2)Oc3nccc(n3)Oc4ccc5c(c4)OCO5

Canonical_SMILES c1cc(Oc2ccc3c(c2)OCO3)nc(n1)Oc1ccc(cc1)n1cncc1

InChI 1/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2

InChI_3D 1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2

AuxInfo 1/0/N:1,2,4,5,6,3,7,9,10,11,8,12,20,13,16,17,14,15,18,19,21,22,23,24,25,26,27,28/E:(1,2)(3,4)/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;;d10;;s1d2;s3;s8d14;s4d5;s6d8;s7;;;s10d12;s9d19;d18s19;s11s12s13;s14s20;s15s20;s17s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;/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;0,1.0051,0;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;.8674,-.4976,0;1.7348,1.0051,0;5.0199,-2.4952,0;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;-.4327,-.2506,0;2.5997,-.9985,0;-.4337,1.2538,0;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;

Duplicates DB07008

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07008.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07008.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07008.sdf

Formula	C₂₀H₁₄N₄O₄
MW	374.36
InChIKey	XPXGYINSBORUMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	46
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	3.01
logP	3.9756
PSA	80.52
MR	98.249
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.01176
PM7_Total_Energy_ev	-4567.87901
PM7_Electronic_Energy_ev	-37125.5039
PM7_Dipole_Debye	3.36272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.957
PM7_LUMO_Energy_ev	-0.899
PM7_COSMO_Area_square_ang	329.64
PM7_COSMO_Volue_cubic_ang	425.53
PM7_Electron_Affinity_ev	0.899
PM7_Ionization_Energy_ev	8.957
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-4.928
PM7_Electronigativity_ev	4.928
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	3.0137979647555224
OPENEYE_Name	4-(1,3-benzodioxol-5-yloxy)-2-(4-imidazol-1-ylphenoxy)pyrimidine
SMILES	c1cc(ccc1n2ccnc2)Oc3nccc(n3)Oc4ccc5c(c4)OCO5
Canonical_SMILES	c1cc(Oc2ccc3c(c2)OCO3)nc(n1)Oc1ccc(cc1)n1cncc1
InChI	1/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2
InChI_3D	1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2
AuxInfo	1/0/N:1,2,4,5,6,3,7,9,10,11,8,12,20,13,16,17,14,15,18,19,21,22,23,24,25,26,27,28/E:(1,2)(3,4)/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d7;;d10;;s1d2;s3;s8d14;s4d5;s6d8;s7;;;s10d12;s9d19;d18s19;s11s12s13;s14s20;s15s20;s17s18;s16s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;/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;0,1.0051,0;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;.8674,-.4976,0;1.7348,1.0051,0;5.0199,-2.4952,0;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;-.4327,-.2506,0;2.5997,-.9985,0;-.4337,1.2538,0;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;
Duplicates	DB07008
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07008.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07008.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07008.sdf