CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08004_p0 (7517)

Formula C₁₇H₂₁N₅O

MW 311.39

InChIKey PUMVONFFLKPPIM-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 3.0615

PSA 88.47

MR 92.5229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 54.29898

PM7_Total_Energy_ev -3596.18084

PM7_Electronic_Energy_ev -28556.9358

PM7_Dipole_Debye 8.15094

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.253

PM7_LUMO_Energy_ev -0.43

PM7_COSMO_Area_square_ang 331.05

PM7_COSMO_Volue_cubic_ang 391.56

PM7_Electron_Affinity_ev 0.43

PM7_Ionization_Energy_ev 8.253

PM7_Energy_Gap_ev 7.823

PM7_Global_Hardness_ev 3.9115

PM7_Global_Softness_ev 0.25565639780135496

PM7_Chemical_Potential_ev -4.3415

PM7_Electronigativity_ev 4.3415

PM7_Back_Donation_Energy_ev -0.977875

PM7_Electrophilicity_ev 2.4093854339767353

OPENEYE_Name (2~{S})-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methyl-butan-1-ol

SMILES c1cc(cc(c1)N)c2cnc3n2nc(cc3)NC(CO)C(C)C

Canonical_SMILES OC[C@H](C(C)C)Nc1ccc2n(n1)c(cn2)c1cccc(c1)N

InChI 1/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1

AuxInfo 1/1/N:13,14,1,2,3,11,10,4,5,15,16,6,7,17,8,12,9,21,18,22,19,20,23/E:(1,2)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;;s9;d10;s11;;;;s13s14;s15s16;s5d9;d12;s8s9s19;s7;s12s17;s15;s1;s2;s3;s4;s5;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s21;s21;s22;s23;/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;-2.5115,-3.8843,0;-3.5129,-2.8857,0;-.5129,-2.8815,0;-2.5129,-2.8843,0;-1.5129,-2.8829,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;1.9694,-4.7188,0;-1.5143,-1.8829,0;.4871,-2.8801,0;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;-2.0115,-3.8836,0;-3.0115,-3.885,0;-2.5108,-4.3843,0;-3.5122,-3.3857,0;-3.5136,-2.3857,0;-4.0129,-2.8864,0;-.5136,-2.3815,0;-.5122,-3.3815,0;-2.5136,-2.3843,0;-1.5122,-3.3829,0;2.1246,-5.1942,0;1.4802,-4.6156,0;-1.9477,-1.6335,0;.7365,-2.4468,0;

Duplicates DB08004_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08004_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08004_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08004_p0.sdf

Formula	C₁₇H₂₁N₅O
MW	311.39
InChIKey	PUMVONFFLKPPIM-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	3.0615
PSA	88.47
MR	92.5229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	54.29898
PM7_Total_Energy_ev	-3596.18084
PM7_Electronic_Energy_ev	-28556.9358
PM7_Dipole_Debye	8.15094
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.253
PM7_LUMO_Energy_ev	-0.43
PM7_COSMO_Area_square_ang	331.05
PM7_COSMO_Volue_cubic_ang	391.56
PM7_Electron_Affinity_ev	0.43
PM7_Ionization_Energy_ev	8.253
PM7_Energy_Gap_ev	7.823
PM7_Global_Hardness_ev	3.9115
PM7_Global_Softness_ev	0.25565639780135496
PM7_Chemical_Potential_ev	-4.3415
PM7_Electronigativity_ev	4.3415
PM7_Back_Donation_Energy_ev	-0.977875
PM7_Electrophilicity_ev	2.4093854339767353
OPENEYE_Name	(2~{S})-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]-3-methyl-butan-1-ol
SMILES	c1cc(cc(c1)N)c2cnc3n2nc(cc3)NC(CO)C(C)C
Canonical_SMILES	OC[C@H](C(C)C)Nc1ccc2n(n1)c(cn2)c1cccc(c1)N
InChI	1/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C17H21N5O/c1-11(2)14(10-23)20-16-6-7-17-19-9-15(22(17)21-16)12-4-3-5-13(18)8-12/h3-9,11,14,23H,10,18H2,1-2H3,(H,20,21)/t14-/m1/s1
AuxInfo	1/1/N:13,14,1,2,3,11,10,4,5,15,16,6,7,17,8,12,9,21,18,22,19,20,23/E:(1,2)/F:m/E:m/rA:44cCCCCCCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5s6;;s9;d10;s11;;;;s13s14;s15s16;s5d9;d12;s8s9s19;s7;s12s17;s15;s1;s2;s3;s4;s5;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s17;s21;s21;s22;s23;/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;-2.5115,-3.8843,0;-3.5129,-2.8857,0;-.5129,-2.8815,0;-2.5129,-2.8843,0;-1.5129,-2.8829,0;2.6938,.311,0;.868,-1.5037,0;1.736,-1.0071,0;1.9694,-4.7188,0;-1.5143,-1.8829,0;.4871,-2.8801,0;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;-2.0115,-3.8836,0;-3.0115,-3.885,0;-2.5108,-4.3843,0;-3.5122,-3.3857,0;-3.5136,-2.3857,0;-4.0129,-2.8864,0;-.5136,-2.3815,0;-.5122,-3.3815,0;-2.5136,-2.3843,0;-1.5122,-3.3829,0;2.1246,-5.1942,0;1.4802,-4.6156,0;-1.9477,-1.6335,0;.7365,-2.4468,0;
Duplicates	DB08004_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08004_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08004_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08004_p0.sdf