CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06990 (6330)

Formula C₁₅H₁₄N₄O₆

MW 346.3

InChIKey XHDKIDMFBWLHAX-SMPXVDCQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 0.1626

PSA 146.2

MR 88.0567

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.5544

PM7_Total_Energy_ev -4545.21282

PM7_Electronic_Energy_ev -28482.74102

PM7_Dipole_Debye 4.21874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.913

PM7_LUMO_Energy_ev -1.413

PM7_COSMO_Area_square_ang 369.74

PM7_COSMO_Volue_cubic_ang 383.45

PM7_Electron_Affinity_ev 1.413

PM7_Ionization_Energy_ev 9.913

PM7_Energy_Gap_ev 8.5

PM7_Global_Hardness_ev 4.25

PM7_Global_Softness_ev 0.23529411764705882

PM7_Chemical_Potential_ev -5.663

PM7_Electronigativity_ev 5.663

PM7_Back_Donation_Energy_ev -1.0625

PM7_Electrophilicity_ev 3.7728904705882353

OPENEYE_Name 4-[(~{E})-2-[(~{E})-(2,4-dioxo-1~{H}-pyrimidin-6-yl)methyleneamino]oxyethoxyiminomethyl]benzoic acid

SMILES c1cc(ccc1C=NOCCON=Cc2cc(=O)[nH]c(=O)[nH]2)C(=O)O

Canonical_SMILES O=c1cc(/C=N/OCCO/N=C/c2ccc(cc2)C(=O)O)[nH]c(=O)[nH]1

InChI 1/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-6-5-24-16-8-10-1-3-11(4-2-10)14(21)22/h1-4,7-9H,5-6H2,(H,21,22)(H2,18,19,20,23)/f/h18-19,21H

InChI_3D 1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-6-5-24-16-8-10-1-3-11(4-2-10)14(21)22/h1-4,7-9H,5-6H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+

AuxInfo 1/1/N:1,2,3,4,14,15,7,11,12,5,6,8,9,13,10,16,17,18,19,20,22,23,21,24,25/E:(1,2)(3,4)(21,22)/F:1,2,3,4,14,15,7,11,12,5,6,8,9,13,10,16,17,18,19,20,23,22,21,24,25/E:(1,2)(3,4)/rA:39nCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;s8;s6;;s14;w11;w12;s8s10;s9s10;d9;d10;d13;s13;s14s16;s15s17;s1;s2;s3;s4;s7;s11;s12;s14;s14;s15;s15;s18;s19;s23;/rC:-8.6559,-.0224,0;-7.7927,1.4826,0;-9.5279,.4776,0;-8.6647,1.9827,0;-7.7928,.4826,0;-9.5367,1.4827,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-6.9253,-.0149,0;-.8675,1.5026,0;-10.4042,1.9802,0;-4.3287,.4926,0;-3.4641,.9951,0;-6.0607,.4876,0;-1.732,1.0001,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-10.4071,2.9802,0;-11.2688,1.4777,0;-5.1932,-.0099,0;-2.5995,1.4976,0;-8.6537,-.5224,0;-7.3601,1.7332,0;-9.9594,.2251,0;-8.6647,2.4827,0;-.4327,-.2506,0;-6.9238,-.5149,0;-.8689,2.0026,0;-4.0774,.0603,0;-4.5799,.9249,0;-3.7153,1.4274,0;-3.2128,.5628,0;.8674,2.0126,0;2.1675,-.2506,0;-11.7025,1.7265,0;

Duplicates DB06990

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06990.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06990.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06990.sdf

Formula	C₁₅H₁₄N₄O₆
MW	346.3
InChIKey	XHDKIDMFBWLHAX-SMPXVDCQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	0.1626
PSA	146.2
MR	88.0567
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.5544
PM7_Total_Energy_ev	-4545.21282
PM7_Electronic_Energy_ev	-28482.74102
PM7_Dipole_Debye	4.21874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.913
PM7_LUMO_Energy_ev	-1.413
PM7_COSMO_Area_square_ang	369.74
PM7_COSMO_Volue_cubic_ang	383.45
PM7_Electron_Affinity_ev	1.413
PM7_Ionization_Energy_ev	9.913
PM7_Energy_Gap_ev	8.5
PM7_Global_Hardness_ev	4.25
PM7_Global_Softness_ev	0.23529411764705882
PM7_Chemical_Potential_ev	-5.663
PM7_Electronigativity_ev	5.663
PM7_Back_Donation_Energy_ev	-1.0625
PM7_Electrophilicity_ev	3.7728904705882353
OPENEYE_Name	4-[(~{E})-2-[(~{E})-(2,4-dioxo-1~{H}-pyrimidin-6-yl)methyleneamino]oxyethoxyiminomethyl]benzoic acid
SMILES	c1cc(ccc1C=NOCCON=Cc2cc(=O)[nH]c(=O)[nH]2)C(=O)O
Canonical_SMILES	O=c1cc(/C=N/OCCO/N=C/c2ccc(cc2)C(=O)O)[nH]c(=O)[nH]1
InChI	1/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-6-5-24-16-8-10-1-3-11(4-2-10)14(21)22/h1-4,7-9H,5-6H2,(H,21,22)(H2,18,19,20,23)/f/h18-19,21H
InChI_3D	1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-6-5-24-16-8-10-1-3-11(4-2-10)14(21)22/h1-4,7-9H,5-6H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+
AuxInfo	1/1/N:1,2,3,4,14,15,7,11,12,5,6,8,9,13,10,16,17,18,19,20,22,23,21,24,25/E:(1,2)(3,4)(21,22)/F:1,2,3,4,14,15,7,11,12,5,6,8,9,13,10,16,17,18,19,20,23,22,21,24,25/E:(1,2)(3,4)/rA:39nCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;;s5;s8;s6;;s14;w11;w12;s8s10;s9s10;d9;d10;d13;s13;s14s16;s15s17;s1;s2;s3;s4;s7;s11;s12;s14;s14;s15;s15;s18;s19;s23;/rC:-8.6559,-.0224,0;-7.7927,1.4826,0;-9.5279,.4776,0;-8.6647,1.9827,0;-7.7928,.4826,0;-9.5367,1.4827,0;;0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-6.9253,-.0149,0;-.8675,1.5026,0;-10.4042,1.9802,0;-4.3287,.4926,0;-3.4641,.9951,0;-6.0607,.4876,0;-1.732,1.0001,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;2.6023,1.5026,0;-10.4071,2.9802,0;-11.2688,1.4777,0;-5.1932,-.0099,0;-2.5995,1.4976,0;-8.6537,-.5224,0;-7.3601,1.7332,0;-9.9594,.2251,0;-8.6647,2.4827,0;-.4327,-.2506,0;-6.9238,-.5149,0;-.8689,2.0026,0;-4.0774,.0603,0;-4.5799,.9249,0;-3.7153,1.4274,0;-3.2128,.5628,0;.8674,2.0126,0;2.1675,-.2506,0;-11.7025,1.7265,0;
Duplicates	DB06990
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06990.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06990.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06990.sdf