CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11649 (9350)

Formula C₁₇H₁₈N₄O₂

MW 310.35

InChIKey MCPUZZJBAHRIPO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.87

logP 2.53586

PSA 94.86

MR 84.9498

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 38.13764

PM7_Total_Energy_ev -3663.88035

PM7_Electronic_Energy_ev -27426.90029

PM7_Dipole_Debye 6.42634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.25

PM7_LUMO_Energy_ev -1.321

PM7_COSMO_Area_square_ang 342.8

PM7_COSMO_Volue_cubic_ang 388.52

PM7_Electron_Affinity_ev 1.321

PM7_Ionization_Energy_ev 9.25

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -5.2855

PM7_Electronigativity_ev 5.2855

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 3.5233333648631606

OPENEYE_Name 5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzene-1,3-dicarbonitrile

SMILES C(#N)c1cc(cc(c1)Oc2c(nn(c2CC)CCO)CC)C#N

Canonical_SMILES OCCn1nc(c(c1CC)Oc1cc(C#N)cc(c1)C#N)CC

InChI 1/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3

InChI_3D 1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3

AuxInfo 1/0/N:12,13,14,15,16,17,3,4,5,1,2,6,7,8,10,11,9,18,19,20,21,22,23/E:(8,9)(10,11)(12,13)(18,19)/rA:41nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;;s1d3s4;s2s3d5;d4s5;;s9;d9;;;s10s12;s11s13;;s16;t1;t2;d10;s11s16s20;s17;s8s9;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;/rC:-3.8443,.6276,0;-4.2111,-2.8185,0;-4.024,-1.0958,0;-2.4379,-.3922,0;-2.6215,-2.1175,0;-3.4375,-.2859,0;-3.6211,-2.0111,0;-2.0249,-1.3086,0;;-.3065,.9518,0;1.0015,0,0;-2.2089,1.5691,0;2.1751,-1.6195,0;-1.2577,1.2604,0;1.5883,-.8097,0;2.2648,1.2595,0;3.2163,1.5672,0;-4.2512,1.5411,0;-4.8011,-3.6259,0;.5008,1.5426,0;1.3133,.9518,0;4.1678,1.8749,0;-1.0305,-1.4144,0;-4.5212,-1.0429,0;-2.1447,.0128,0;-2.4201,-2.5751,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;2.58,-1.326,0;1.7703,-1.9129,0;2.4685,-2.0243,0;-1.412,.7848,0;-1.1034,1.736,0;1.1834,-1.1031,0;1.9932,-.5163,0;2.4186,.7837,0;2.1109,1.7352,0;3.0624,2.0429,0;3.3701,1.0914,0;4.2724,2.3638,0;

Duplicates DB11649

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11649.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11649.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11649.sdf

Formula	C₁₇H₁₈N₄O₂
MW	310.35
InChIKey	MCPUZZJBAHRIPO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.87
logP	2.53586
PSA	94.86
MR	84.9498
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	38.13764
PM7_Total_Energy_ev	-3663.88035
PM7_Electronic_Energy_ev	-27426.90029
PM7_Dipole_Debye	6.42634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.25
PM7_LUMO_Energy_ev	-1.321
PM7_COSMO_Area_square_ang	342.8
PM7_COSMO_Volue_cubic_ang	388.52
PM7_Electron_Affinity_ev	1.321
PM7_Ionization_Energy_ev	9.25
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-5.2855
PM7_Electronigativity_ev	5.2855
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	3.5233333648631606
OPENEYE_Name	5-[3,5-diethyl-1-(2-hydroxyethyl)pyrazol-4-yl]oxybenzene-1,3-dicarbonitrile
SMILES	C(#N)c1cc(cc(c1)Oc2c(nn(c2CC)CCO)CC)C#N
Canonical_SMILES	OCCn1nc(c(c1CC)Oc1cc(C#N)cc(c1)C#N)CC
InChI	1/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3
InChI_3D	1S/C17H18N4O2/c1-3-15-17(16(4-2)21(20-15)5-6-22)23-14-8-12(10-18)7-13(9-14)11-19/h7-9,22H,3-6H2,1-2H3
AuxInfo	1/0/N:12,13,14,15,16,17,3,4,5,1,2,6,7,8,10,11,9,18,19,20,21,22,23/E:(8,9)(10,11)(12,13)(18,19)/rA:41nCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHH/rB:;;;;s1d3s4;s2s3d5;d4s5;;s9;d9;;;s10s12;s11s13;;s16;t1;t2;d10;s11s16s20;s17;s8s9;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s22;/rC:-3.8443,.6276,0;-4.2111,-2.8185,0;-4.024,-1.0958,0;-2.4379,-.3922,0;-2.6215,-2.1175,0;-3.4375,-.2859,0;-3.6211,-2.0111,0;-2.0249,-1.3086,0;;-.3065,.9518,0;1.0015,0,0;-2.2089,1.5691,0;2.1751,-1.6195,0;-1.2577,1.2604,0;1.5883,-.8097,0;2.2648,1.2595,0;3.2163,1.5672,0;-4.2512,1.5411,0;-4.8011,-3.6259,0;.5008,1.5426,0;1.3133,.9518,0;4.1678,1.8749,0;-1.0305,-1.4144,0;-4.5212,-1.0429,0;-2.1447,.0128,0;-2.4201,-2.5751,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-2.6845,1.7234,0;2.58,-1.326,0;1.7703,-1.9129,0;2.4685,-2.0243,0;-1.412,.7848,0;-1.1034,1.736,0;1.1834,-1.1031,0;1.9932,-.5163,0;2.4186,.7837,0;2.1109,1.7352,0;3.0624,2.0429,0;3.3701,1.0914,0;4.2724,2.3638,0;
Duplicates	DB11649
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11649.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11649.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11649.sdf