CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03749_t1 (4037)

Formula C₁₄H₁₄N₄O₂

MW 270.29

InChIKey ATORUNMAUREKMH-CUNFQGHENA-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 2.85995

PM7_Total_Energy_ev -3242.83461

PM7_Electronic_Energy_ev -22441.50415

PM7_Dipole_Debye 7.16364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.97

PM7_LUMO_Energy_ev -0.655

PM7_COSMO_Area_square_ang 281.72

PM7_COSMO_Volue_cubic_ang 314.75

PM7_Electron_Affinity_ev 0.655

PM7_Ionization_Energy_ev 8.97

PM7_Energy_Gap_ev 8.315

PM7_Global_Hardness_ev 4.1575

PM7_Global_Softness_ev 0.24052916416115455

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -1.039375

PM7_Electrophilicity_ev 2.7853465123271195

OPENEYE_Name 4-ethyl-6-[4-(1~{H}-imidazol-5-yl)-1~{H}-pyrazol-5-yl]benzene-1,3-diol

SMILES c1c(c(cc(c1CC)O)O)c2c(cn[nH]2)c3cnc[nH]3

Canonical_SMILES CCc1cc(c(cc1O)O)c1[nH]ncc1c1cnc[nH]1

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/h16,18H

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;s3;s1;d2s6;s2d8;d4s7;s6d7;;s8s13;s5s11;s12;s4d5;d3s16;s9;s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s16;s19;s20;/rC:1.6179,-2.3289,0;3.6126,-2.1247,0;-.3065,.9518,0;-1.5889,-.8039,0;-1.0919,-2.3477,0;2.0284,-1.417,0;;2.2078,-3.1429,0;3.0228,-1.3108,0;3.2081,-3.0449,0;-.5888,-.8082,0;1.0015,0,0;1.3867,-4.9665,0;1.7972,-4.0547,0;-.2781,-1.759,0;1.3133,.9518,0;-1.8999,-1.7558,0;.5008,1.5426,0;3.4293,-.3972,0;3.7949,-3.8546,0;1.1205,-2.3799,0;4.1098,-2.0716,0;-.7821,1.1061,0;-1.8815,-.3985,0;-1.0935,-2.8477,0;.9308,-4.7613,0;1.8426,-5.1718,0;1.1814,-5.4225,0;1.3413,-3.8494,0;2.2532,-4.26,0;.1974,-1.9136,0;1.789,1.1056,0;3.9266,-.3448,0;3.591,-4.3111,0;

Duplicates DB03749_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03749_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03749_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03749_t1.sdf

Formula	C₁₄H₁₄N₄O₂
MW	270.29
InChIKey	ATORUNMAUREKMH-CUNFQGHENA-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	2.85995
PM7_Total_Energy_ev	-3242.83461
PM7_Electronic_Energy_ev	-22441.50415
PM7_Dipole_Debye	7.16364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.97
PM7_LUMO_Energy_ev	-0.655
PM7_COSMO_Area_square_ang	281.72
PM7_COSMO_Volue_cubic_ang	314.75
PM7_Electron_Affinity_ev	0.655
PM7_Ionization_Energy_ev	8.97
PM7_Energy_Gap_ev	8.315
PM7_Global_Hardness_ev	4.1575
PM7_Global_Softness_ev	0.24052916416115455
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-1.039375
PM7_Electrophilicity_ev	2.7853465123271195
OPENEYE_Name	4-ethyl-6-[4-(1~{H}-imidazol-5-yl)-1~{H}-pyrazol-5-yl]benzene-1,3-diol
SMILES	c1c(c(cc(c1CC)O)O)c2c(cn[nH]2)c3cnc[nH]3
Canonical_SMILES	CCc1cc(c(cc1O)O)c1[nH]ncc1c1cnc[nH]1
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/h16,18H
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;s3;s1;d2s6;s2d8;d4s7;s6d7;;s8s13;s5s11;s12;s4d5;d3s16;s9;s10;s1;s2;s3;s4;s5;s13;s13;s13;s14;s14;s15;s16;s19;s20;/rC:1.6179,-2.3289,0;3.6126,-2.1247,0;-.3065,.9518,0;-1.5889,-.8039,0;-1.0919,-2.3477,0;2.0284,-1.417,0;;2.2078,-3.1429,0;3.0228,-1.3108,0;3.2081,-3.0449,0;-.5888,-.8082,0;1.0015,0,0;1.3867,-4.9665,0;1.7972,-4.0547,0;-.2781,-1.759,0;1.3133,.9518,0;-1.8999,-1.7558,0;.5008,1.5426,0;3.4293,-.3972,0;3.7949,-3.8546,0;1.1205,-2.3799,0;4.1098,-2.0716,0;-.7821,1.1061,0;-1.8815,-.3985,0;-1.0935,-2.8477,0;.9308,-4.7613,0;1.8426,-5.1718,0;1.1814,-5.4225,0;1.3413,-3.8494,0;2.2532,-4.26,0;.1974,-1.9136,0;1.789,1.1056,0;3.9266,-.3448,0;3.591,-4.3111,0;
Duplicates	DB03749_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03749_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03749_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03749_t1.sdf