CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14975 (12154)

Formula C₁₉H₁₉N₃O₃

MW 337.38

InChIKey FWCVZAQENIZVMY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.6231

PSA 77.24

MR 94.7235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.02164

PM7_Total_Energy_ev -4032.87784

PM7_Electronic_Energy_ev -31296.33776

PM7_Dipole_Debye 7.32991

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.317

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 350.14

PM7_COSMO_Volue_cubic_ang 406.19

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 9.317

PM7_Energy_Gap_ev 8.348

PM7_Global_Hardness_ev 4.174

PM7_Global_Softness_ev 0.23957834211787254

PM7_Chemical_Potential_ev -5.143

PM7_Electronigativity_ev 5.143

PM7_Back_Donation_Energy_ev -1.0435

PM7_Electrophilicity_ev 3.16847735984667

OPENEYE_Name 2-hydroxy-6-[[2-(2-isopropylpyrazol-3-yl)-3-pyridyl]methoxy]benzaldehyde

SMILES c1cc(c(c(c1)OCc2cccnc2c3ccnn3C(C)C)C=O)O

Canonical_SMILES O=Cc1c(cccc1O)OCc1cccnc1c1ccnn1C(C)C

InChI 1/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3

InChI_3D 1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3

AuxInfo 1/0/N:16,17,1,2,3,4,5,6,7,8,15,18,19,10,9,14,11,12,13,20,21,22,23,24,25/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s6;;s3;s4d9;d5s9;d10;d6s13;s9;;;s10;s16s17;d7s13;d8;s14s19s21;d15;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s24;/rC:1.727,-3.0166,0;-.8675,.4975,0;;2.5937,-3.5154,0;1.7284,-2.0115,0;2.6482,1.589,0;-.8675,1.5027,0;3.3184,2.3311,0;3.4634,-2.014,0;.8675,.4975,0;3.462,-3.0192,0;2.5966,-1.505,0;.8675,1.5027,0;1.735,2.0001,0;4.3316,-1.5178,0;1.7713,4.4085,0;.3588,4.3384,0;1.7328,-.0038,0;1.1001,3.6672,0;0,2.0104,0;2.8248,3.2012,0;1.8414,2.996,0;5.1954,-2.0216,0;4.3265,-3.5217,0;2.5981,-.505,0;1.2939,-3.2667,0;-1.3001,.2469,0;0,-.5,0;2.593,-4.0154,0;1.295,-1.7621,0;2.7508,1.0996,0;-1.3012,1.7514,0;3.8155,2.2765,0;4.3338,-1.0178,0;1.4007,4.7441,0;2.142,4.0729,0;2.1069,4.7792,0;.6944,4.709,0;.0232,3.9677,0;-.0118,4.674,0;1.9834,.4289,0;1.4822,-.4364,0;.7645,3.2966,0;4.7603,-3.2729,0;

Duplicates DB14975

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14975.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14975.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14975.sdf

Formula	C₁₉H₁₉N₃O₃
MW	337.38
InChIKey	FWCVZAQENIZVMY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.6231
PSA	77.24
MR	94.7235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.02164
PM7_Total_Energy_ev	-4032.87784
PM7_Electronic_Energy_ev	-31296.33776
PM7_Dipole_Debye	7.32991
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.317
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	350.14
PM7_COSMO_Volue_cubic_ang	406.19
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	9.317
PM7_Energy_Gap_ev	8.348
PM7_Global_Hardness_ev	4.174
PM7_Global_Softness_ev	0.23957834211787254
PM7_Chemical_Potential_ev	-5.143
PM7_Electronigativity_ev	5.143
PM7_Back_Donation_Energy_ev	-1.0435
PM7_Electrophilicity_ev	3.16847735984667
OPENEYE_Name	2-hydroxy-6-[[2-(2-isopropylpyrazol-3-yl)-3-pyridyl]methoxy]benzaldehyde
SMILES	c1cc(c(c(c1)OCc2cccnc2c3ccnn3C(C)C)C=O)O
Canonical_SMILES	O=Cc1c(cccc1O)OCc1cccnc1c1ccnn1C(C)C
InChI	1/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
InChI_3D	1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3
AuxInfo	1/0/N:16,17,1,2,3,4,5,6,7,8,15,18,19,10,9,14,11,12,13,20,21,22,23,24,25/E:(1,2)/rA:44nCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;;s2;s6;;s3;s4d9;d5s9;d10;d6s13;s9;;;s10;s16s17;d7s13;d8;s14s19s21;d15;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s24;/rC:1.727,-3.0166,0;-.8675,.4975,0;;2.5937,-3.5154,0;1.7284,-2.0115,0;2.6482,1.589,0;-.8675,1.5027,0;3.3184,2.3311,0;3.4634,-2.014,0;.8675,.4975,0;3.462,-3.0192,0;2.5966,-1.505,0;.8675,1.5027,0;1.735,2.0001,0;4.3316,-1.5178,0;1.7713,4.4085,0;.3588,4.3384,0;1.7328,-.0038,0;1.1001,3.6672,0;0,2.0104,0;2.8248,3.2012,0;1.8414,2.996,0;5.1954,-2.0216,0;4.3265,-3.5217,0;2.5981,-.505,0;1.2939,-3.2667,0;-1.3001,.2469,0;0,-.5,0;2.593,-4.0154,0;1.295,-1.7621,0;2.7508,1.0996,0;-1.3012,1.7514,0;3.8155,2.2765,0;4.3338,-1.0178,0;1.4007,4.7441,0;2.142,4.0729,0;2.1069,4.7792,0;.6944,4.709,0;.0232,3.9677,0;-.0118,4.674,0;1.9834,.4289,0;1.4822,-.4364,0;.7645,3.2966,0;4.7603,-3.2729,0;
Duplicates	DB14975
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14975.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14975.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014750-0000014999/DB14975.sdf