CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08356 (7947)

Formula C₁₇H₁₆N₂O₃

MW 296.33

InChIKey GSBFARPNIZUMHA-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 40

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.4719

PSA 78.37

MR 84.9637

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.77165

PM7_Total_Energy_ev -3561.0662

PM7_Electronic_Energy_ev -25576.40336

PM7_Dipole_Debye 2.74331

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.511

PM7_LUMO_Energy_ev 0.072

PM7_COSMO_Area_square_ang 309.29

PM7_COSMO_Volue_cubic_ang 351.35

PM7_Electron_Affinity_ev -0.072

PM7_Ionization_Energy_ev 8.511

PM7_Energy_Gap_ev 8.583

PM7_Global_Hardness_ev 4.2915

PM7_Global_Softness_ev 0.2330187580100198

PM7_Chemical_Potential_ev -4.2195

PM7_Electronigativity_ev 4.2195

PM7_Back_Donation_Energy_ev -1.072875

PM7_Electrophilicity_ev 2.074353984620762

OPENEYE_Name 4-[4-(4-methoxyphenyl)-5-methyl-1~{H}-pyrazol-3-yl]benzene-1,3-diol

SMILES c1cc(ccc1c2c(n[nH]c2C)c3ccc(cc3O)O)OC

Canonical_SMILES COc1ccc(cc1)c1c(C)[nH]nc1c1ccc(cc1O)O

InChI 1/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)/f/h18H

InChI_3D 1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)

AuxInfo 1/1/N:16,17,1,2,6,4,5,3,7,15,8,12,11,9,13,10,14,19,18,20,21,22/E:(3,4)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s8;s4d5;s6d7;s7d9;s9s10;d10;s15;;d14;s15s18;s12;s13;s11s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s19;s20;s21;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-2.0024,.5853,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-2.9537,.8939,0;-2.423,2.5459,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;-2.2143,-3.0393,0;-3.1677,1.8708,0;-1.4642,2.2441,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;-2.3976,-4.7616,0;.5008,1.5426,0;1.3133,.9518,0;-4.1202,2.1752,0;-.7233,2.9158,0;-2.8031,-3.8476,0;-.125,-2.3796,0;-2.2267,-.8484,0;-1.8975,.0964,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-3.3241,.5581,0;-2.53,3.0343,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.9406,-4.5589,0;-2.8546,-4.9644,0;-2.1948,-5.2187,0;1.789,1.1056,0;-4.2265,2.6638,0;-.2472,2.7629,0;

Duplicates DB08356

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08356.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08356.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08356.sdf

Formula	C₁₇H₁₆N₂O₃
MW	296.33
InChIKey	GSBFARPNIZUMHA-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	40
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.4719
PSA	78.37
MR	84.9637
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.77165
PM7_Total_Energy_ev	-3561.0662
PM7_Electronic_Energy_ev	-25576.40336
PM7_Dipole_Debye	2.74331
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.511
PM7_LUMO_Energy_ev	0.072
PM7_COSMO_Area_square_ang	309.29
PM7_COSMO_Volue_cubic_ang	351.35
PM7_Electron_Affinity_ev	-0.072
PM7_Ionization_Energy_ev	8.511
PM7_Energy_Gap_ev	8.583
PM7_Global_Hardness_ev	4.2915
PM7_Global_Softness_ev	0.2330187580100198
PM7_Chemical_Potential_ev	-4.2195
PM7_Electronigativity_ev	4.2195
PM7_Back_Donation_Energy_ev	-1.072875
PM7_Electrophilicity_ev	2.074353984620762
OPENEYE_Name	4-[4-(4-methoxyphenyl)-5-methyl-1~{H}-pyrazol-3-yl]benzene-1,3-diol
SMILES	c1cc(ccc1c2c(n[nH]c2C)c3ccc(cc3O)O)OC
Canonical_SMILES	COc1ccc(cc1)c1c(C)[nH]nc1c1ccc(cc1O)O
InChI	1/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)/f/h18H
InChI_3D	1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)
AuxInfo	1/1/N:16,17,1,2,6,4,5,3,7,15,8,12,11,9,13,10,14,19,18,20,21,22/E:(3,4)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s8;s4d5;s6d7;s7d9;s9s10;d10;s15;;d14;s15s18;s12;s13;s11s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s19;s20;s21;/rC:-.6223,-2.3274,0;-2.0246,-1.3057,0;-2.0024,.5853,0;-1.2142,-3.1398,0;-2.6165,-2.1182,0;-2.9537,.8939,0;-2.423,2.5459,0;-1.0305,-1.4144,0;-1.2577,1.2604,0;;-2.2143,-3.0393,0;-3.1677,1.8708,0;-1.4642,2.2441,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;-2.3976,-4.7616,0;.5008,1.5426,0;1.3133,.9518,0;-4.1202,2.1752,0;-.7233,2.9158,0;-2.8031,-3.8476,0;-.125,-2.3796,0;-2.2267,-.8484,0;-1.8975,.0964,0;-1.0101,-3.5962,0;-3.1135,-2.0638,0;-3.3241,.5581,0;-2.53,3.0343,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-1.9406,-4.5589,0;-2.8546,-4.9644,0;-2.1948,-5.2187,0;1.789,1.1056,0;-4.2265,2.6638,0;-.2472,2.7629,0;
Duplicates	DB08356
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08356.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08356.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008250-0000008499/DB08356.sdf