CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08017 (7535)

Formula C₁₆H₂₀N₄O

MW 284.36

InChIKey DDOAUTHWSCUHQA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 2.2502

PSA 41.49

MR 89.988

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.75088

PM7_Total_Energy_ev -3273.19304

PM7_Electronic_Energy_ev -23546.24298

PM7_Dipole_Debye 3.09015

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.027

PM7_LUMO_Energy_ev -0.748

PM7_COSMO_Area_square_ang 322.2

PM7_COSMO_Volue_cubic_ang 347.97

PM7_Electron_Affinity_ev 0.748

PM7_Ionization_Energy_ev 8.027

PM7_Energy_Gap_ev 7.279

PM7_Global_Hardness_ev 3.6395

PM7_Global_Softness_ev 0.27476301689792554

PM7_Chemical_Potential_ev -4.3875

PM7_Electronigativity_ev 4.3875

PM7_Back_Donation_Energy_ev -0.909875

PM7_Electrophilicity_ev 2.6446155035032284

OPENEYE_Name 3-methoxy-6-[4-(m-tolyl)piperazin-1-yl]pyridazine

SMILES c1cc(cc(c1)N2CCN(CC2)c3ccc(nn3)OC)C

Canonical_SMILES COc1ccc(nn1)N1CCN(CC1)c1cccc(c1)C

InChI 1/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3

InChI_3D 1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3

AuxInfo 1/0/N:15,16,1,2,3,4,5,11,12,13,14,6,7,8,9,10,17,18,19,20,21/E:(8,9)(10,11)/rA:41nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s4;s5;;;s11;s12;s7;;d9;d10s17;s8s11s12;s9s13s14;s10s16;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-4.3595,4.5053,0;-5.2227,4.0003,0;-3.4876,4.0053,0;;.8674,-.4976,0;-4.3507,2.5002,0;-5.2227,3.0003,0;-3.4787,3.0002,0;0,1.0051,0;1.7348,0,0;-1.7481,3.0075,0;-2.6111,1.5027,0;-.8762,2.5075,0;-1.7392,1.0026,0;-6.088,2.499,0;3.4668,-.0024,0;.8674,1.5126,0;1.7348,1.0051,0;-2.6112,2.5027,0;-.8675,1.5026,0;2.6001,-.5012,0;-4.3617,5.0053,0;-5.6564,4.2491,0;-3.056,4.2578,0;-.4327,-.2506,0;.8674,-.9976,0;-4.3507,2.0002,0;-2.0713,3.389,0;-1.4281,3.3918,0;-2.7812,1.0325,0;-3.1036,1.589,0;-.7074,2.9782,0;-.3832,2.424,0;-1.4182,.6193,0;-2.0603,.6193,0;-6.3386,2.9317,0;-5.8374,2.0664,0;-6.5206,2.2484,0;3.7162,-.4358,0;3.2174,.431,0;3.9002,.247,0;

Duplicates DB08017

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08017.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08017.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08017.sdf

Formula	C₁₆H₂₀N₄O
MW	284.36
InChIKey	DDOAUTHWSCUHQA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	2.2502
PSA	41.49
MR	89.988
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.75088
PM7_Total_Energy_ev	-3273.19304
PM7_Electronic_Energy_ev	-23546.24298
PM7_Dipole_Debye	3.09015
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.027
PM7_LUMO_Energy_ev	-0.748
PM7_COSMO_Area_square_ang	322.2
PM7_COSMO_Volue_cubic_ang	347.97
PM7_Electron_Affinity_ev	0.748
PM7_Ionization_Energy_ev	8.027
PM7_Energy_Gap_ev	7.279
PM7_Global_Hardness_ev	3.6395
PM7_Global_Softness_ev	0.27476301689792554
PM7_Chemical_Potential_ev	-4.3875
PM7_Electronigativity_ev	4.3875
PM7_Back_Donation_Energy_ev	-0.909875
PM7_Electrophilicity_ev	2.6446155035032284
OPENEYE_Name	3-methoxy-6-[4-(m-tolyl)piperazin-1-yl]pyridazine
SMILES	c1cc(cc(c1)N2CCN(CC2)c3ccc(nn3)OC)C
Canonical_SMILES	COc1ccc(nn1)N1CCN(CC1)c1cccc(c1)C
InChI	1/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3
InChI_3D	1S/C16H20N4O/c1-13-4-3-5-14(12-13)19-8-10-20(11-9-19)15-6-7-16(21-2)18-17-15/h3-7,12H,8-11H2,1-2H3
AuxInfo	1/0/N:15,16,1,2,3,4,5,11,12,13,14,6,7,8,9,10,17,18,19,20,21/E:(8,9)(10,11)/rA:41nCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2d6;d3s6;s4;s5;;;s11;s12;s7;;d9;d10s17;s8s11s12;s9s13s14;s10s16;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-4.3595,4.5053,0;-5.2227,4.0003,0;-3.4876,4.0053,0;;.8674,-.4976,0;-4.3507,2.5002,0;-5.2227,3.0003,0;-3.4787,3.0002,0;0,1.0051,0;1.7348,0,0;-1.7481,3.0075,0;-2.6111,1.5027,0;-.8762,2.5075,0;-1.7392,1.0026,0;-6.088,2.499,0;3.4668,-.0024,0;.8674,1.5126,0;1.7348,1.0051,0;-2.6112,2.5027,0;-.8675,1.5026,0;2.6001,-.5012,0;-4.3617,5.0053,0;-5.6564,4.2491,0;-3.056,4.2578,0;-.4327,-.2506,0;.8674,-.9976,0;-4.3507,2.0002,0;-2.0713,3.389,0;-1.4281,3.3918,0;-2.7812,1.0325,0;-3.1036,1.589,0;-.7074,2.9782,0;-.3832,2.424,0;-1.4182,.6193,0;-2.0603,.6193,0;-6.3386,2.9317,0;-5.8374,2.0664,0;-6.5206,2.2484,0;3.7162,-.4358,0;3.2174,.431,0;3.9002,.247,0;
Duplicates	DB08017
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08017.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08017.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08017.sdf