CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03749_t0 (4036)

Formula C₁₄H₁₄N₄O₂

MW 270.29

InChIKey ATORUNMAUREKMH-KJQBJTEXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.18

logP 2.4404

PSA 97.82

MR 75.4244

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.33115

PM7_Total_Energy_ev -3242.51962

PM7_Electronic_Energy_ev -22384.71182

PM7_Dipole_Debye 8.09951

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.368

PM7_LUMO_Energy_ev 0.076

PM7_COSMO_Area_square_ang 283.73

PM7_COSMO_Volue_cubic_ang 308.46

PM7_Electron_Affinity_ev -0.076

PM7_Ionization_Energy_ev 8.368

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -4.146

PM7_Electronigativity_ev 4.146

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 2.0356840360018946

OPENEYE_Name 4-ethyl-6-[4-(1~{H}-imidazol-4-yl)-1~{H}-pyrazol-3-yl]benzene-1,3-diol

SMILES c1c(c(cc(c1CC)O)O)c2c(c[nH]n2)c3c[nH]cn3

Canonical_SMILES CCc1cc(c(cc1O)O)c1n[nH]cc1c1c[nH]cn1

InChI 1/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)/f/h15,17H

InChI_3D 1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)

AuxInfo 1/1/N:13,14,1,2,3,4,5,8,6,7,11,10,9,12,17,15,18,16,20,19/F:m/rA:34nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;;;;d1;d3;s1;d2s6;s2d8;d4s7;s6s7;;s8s13;d5s11;d12;s4s5;s3s16;s9;s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s17;s18;s19;s20;/rC:-2.712,.8203,0;-3.1327,2.7808,0;1.0015,0,0;-.2823,-1.7601,0;-1.9019,-1.7602,0;-1.9711,1.4919,0;;-3.6681,1.1305,0;-2.1766,2.4706,0;-3.8833,2.1124,0;-.5888,-.8082,0;-.3065,.9518,0;-5.1499,-.2127,0;-4.409,.4589,0;-1.5902,-.8083,0;.5008,1.5426,0;-1.0895,-2.3509,0;1.3133,.9518,0;-1.4327,3.1389,0;-4.8345,2.421,0;-2.6072,.3314,0;-3.2354,3.2702,0;1.2949,-.4049,0;.1933,-1.9145,0;-2.3777,-1.914,0;-4.8141,-.5832,0;-5.4857,.1577,0;-5.5204,-.5485,0;-4.0732,.0884,0;-4.7449,.8293,0;-1.0888,-2.8509,0;1.789,1.1056,0;-1.5362,3.6281,0;-5.2059,2.0863,0;

Duplicates DB03749_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03749_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03749_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03749_t0.sdf

Formula	C₁₄H₁₄N₄O₂
MW	270.29
InChIKey	ATORUNMAUREKMH-KJQBJTEXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.18
logP	2.4404
PSA	97.82
MR	75.4244
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.33115
PM7_Total_Energy_ev	-3242.51962
PM7_Electronic_Energy_ev	-22384.71182
PM7_Dipole_Debye	8.09951
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.368
PM7_LUMO_Energy_ev	0.076
PM7_COSMO_Area_square_ang	283.73
PM7_COSMO_Volue_cubic_ang	308.46
PM7_Electron_Affinity_ev	-0.076
PM7_Ionization_Energy_ev	8.368
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-4.146
PM7_Electronigativity_ev	4.146
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	2.0356840360018946
OPENEYE_Name	4-ethyl-6-[4-(1~{H}-imidazol-4-yl)-1~{H}-pyrazol-3-yl]benzene-1,3-diol
SMILES	c1c(c(cc(c1CC)O)O)c2c(c[nH]n2)c3c[nH]cn3
Canonical_SMILES	CCc1cc(c(cc1O)O)c1n[nH]cc1c1c[nH]cn1
InChI	1/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)/f/h15,17H
InChI_3D	1S/C14H14N4O2/c1-2-8-3-9(13(20)4-12(8)19)14-10(5-17-18-14)11-6-15-7-16-11/h3-7,19-20H,2H2,1H3,(H,15,16)(H,17,18)
AuxInfo	1/1/N:13,14,1,2,3,4,5,8,6,7,11,10,9,12,17,15,18,16,20,19/F:m/rA:34nCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHH/rB:;;;;d1;d3;s1;d2s6;s2d8;d4s7;s6s7;;s8s13;d5s11;d12;s4s5;s3s16;s9;s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s17;s18;s19;s20;/rC:-2.712,.8203,0;-3.1327,2.7808,0;1.0015,0,0;-.2823,-1.7601,0;-1.9019,-1.7602,0;-1.9711,1.4919,0;;-3.6681,1.1305,0;-2.1766,2.4706,0;-3.8833,2.1124,0;-.5888,-.8082,0;-.3065,.9518,0;-5.1499,-.2127,0;-4.409,.4589,0;-1.5902,-.8083,0;.5008,1.5426,0;-1.0895,-2.3509,0;1.3133,.9518,0;-1.4327,3.1389,0;-4.8345,2.421,0;-2.6072,.3314,0;-3.2354,3.2702,0;1.2949,-.4049,0;.1933,-1.9145,0;-2.3777,-1.914,0;-4.8141,-.5832,0;-5.4857,.1577,0;-5.5204,-.5485,0;-4.0732,.0884,0;-4.7449,.8293,0;-1.0888,-2.8509,0;1.789,1.1056,0;-1.5362,3.6281,0;-5.2059,2.0863,0;
Duplicates	DB03749_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03749_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03749_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03749_t0.sdf