CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04715_p0 (5042)

Formula C₁₈H₁₈N₄O

MW 306.37

InChIKey IVUBNTNWKIPCPS-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 3.4938

PSA 59.29

MR 90.2302

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 90.0317

PM7_Total_Energy_ev -3491.25312

PM7_Electronic_Energy_ev -26451.96389

PM7_Dipole_Debye 6.49311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.977

PM7_LUMO_Energy_ev -0.721

PM7_COSMO_Area_square_ang 335

PM7_COSMO_Volue_cubic_ang 377.45

PM7_Electron_Affinity_ev 0.721

PM7_Ionization_Energy_ev 8.977

PM7_Energy_Gap_ev 8.256

PM7_Global_Hardness_ev 4.128

PM7_Global_Softness_ev 0.24224806201550386

PM7_Chemical_Potential_ev -4.849

PM7_Electronigativity_ev 4.849

PM7_Back_Donation_Energy_ev -1.032

PM7_Electrophilicity_ev 2.8479652374031006

OPENEYE_Name 1-[3-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone

SMILES c1cc(cc(c1)C(=O)C)c2cnc3n2nc(cc3)NCC4CC4

Canonical_SMILES CC(=O)c1cccc(c1)c1cnc2n1nc(NCC1CC1)cc2

InChI 1/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)/f/h19H

InChI_3D 1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)

AuxInfo 1/1/N:17,1,3,2,14,15,11,10,4,18,5,13,16,7,6,8,12,9,22,19,20,21,23/E:(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;;s9;d10;s11;s7;;s14;s14s15;s13;s16;s5d9;d12;s8s9s20;s12s18;d13;s1;s2;s3;s4;s5;s10;s11;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s22;/rC:4.2938,-3.4286,0;3.9806,-2.4789,0;3.6222,-4.1766,0;2.3312,-3.0174,0;3.2858,-.5036,0;3.0028,-2.2695,0;2.6375,-3.9748,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;1.9694,-4.7188,0;-1.8478,-4.4331,0;-1.2042,-5.1985,0;-.8615,-4.257,0;2.2798,-5.6695,0;-.8639,-2.507,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;.991,-4.5123,0;4.7831,-3.5312,0;4.3147,-2.1068,0;3.7788,-4.6514,0;1.8423,-2.9127,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-2.2804,-4.6837,0;-2.0196,-3.9635,0;-.7711,-5.4483,0;-1.5253,-5.5817,0;-.369,-4.3435,0;2.7551,-5.5143,0;1.8045,-5.8246,0;2.4349,-6.1448,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;

Duplicates DB04715_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04715_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04715_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04715_p0.sdf

Formula	C₁₈H₁₈N₄O
MW	306.37
InChIKey	IVUBNTNWKIPCPS-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	3.4938
PSA	59.29
MR	90.2302
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	90.0317
PM7_Total_Energy_ev	-3491.25312
PM7_Electronic_Energy_ev	-26451.96389
PM7_Dipole_Debye	6.49311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.977
PM7_LUMO_Energy_ev	-0.721
PM7_COSMO_Area_square_ang	335
PM7_COSMO_Volue_cubic_ang	377.45
PM7_Electron_Affinity_ev	0.721
PM7_Ionization_Energy_ev	8.977
PM7_Energy_Gap_ev	8.256
PM7_Global_Hardness_ev	4.128
PM7_Global_Softness_ev	0.24224806201550386
PM7_Chemical_Potential_ev	-4.849
PM7_Electronigativity_ev	4.849
PM7_Back_Donation_Energy_ev	-1.032
PM7_Electrophilicity_ev	2.8479652374031006
OPENEYE_Name	1-[3-[6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone
SMILES	c1cc(cc(c1)C(=O)C)c2cnc3n2nc(cc3)NCC4CC4
Canonical_SMILES	CC(=O)c1cccc(c1)c1cnc2n1nc(NCC1CC1)cc2
InChI	1/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)/f/h19H
InChI_3D	1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21)
AuxInfo	1/1/N:17,1,3,2,14,15,11,10,4,18,5,13,16,7,6,8,12,9,22,19,20,21,23/E:(5,6)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;;s9;d10;s11;s7;;s14;s14s15;s13;s16;s5d9;d12;s8s9s20;s12s18;d13;s1;s2;s3;s4;s5;s10;s11;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s22;/rC:4.2938,-3.4286,0;3.9806,-2.4789,0;3.6222,-4.1766,0;2.3312,-3.0174,0;3.2858,-.5036,0;3.0028,-2.2695,0;2.6375,-3.9748,0;2.6938,-1.3184,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;1.9694,-4.7188,0;-1.8478,-4.4331,0;-1.2042,-5.1985,0;-.8615,-4.257,0;2.2798,-5.6695,0;-.8639,-2.507,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;-.8653,-1.507,0;.991,-4.5123,0;4.7831,-3.5312,0;4.3147,-2.1068,0;3.7788,-4.6514,0;1.8423,-2.9127,0;3.7858,-.5036,0;.868,1.0079,0;-.4337,.2487,0;-2.2804,-4.6837,0;-2.0196,-3.9635,0;-.7711,-5.4483,0;-1.5253,-5.5817,0;-.369,-4.3435,0;2.7551,-5.5143,0;1.8045,-5.8246,0;2.4349,-6.1448,0;-1.3639,-2.5077,0;-.3639,-2.5063,0;-1.2987,-1.2576,0;
Duplicates	DB04715_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04715_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04715_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04715_p0.sdf