CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08004_p7 (7518)

Formula C₁₇H₂₂N₅O

MW 312.39

InChIKey PUMVONFFLKPPIM-ZFTZFROGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 3.2757

PSA 91.37

MR 93.4856

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 190.28953

PM7_Total_Energy_ev -3603.61162

PM7_Electronic_Energy_ev -28806.11816

PM7_Dipole_Debye 6.79119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.964

PM7_LUMO_Energy_ev -4.543

PM7_COSMO_Area_square_ang 334.12

PM7_COSMO_Volue_cubic_ang 395.64

PM7_Electron_Affinity_ev 4.543

PM7_Ionization_Energy_ev 10.964

PM7_Energy_Gap_ev 6.421

PM7_Global_Hardness_ev 3.2105

PM7_Global_Softness_ev 0.3114779629341224

PM7_Chemical_Potential_ev -7.7535

PM7_Electronigativity_ev 7.7535

PM7_Back_Donation_Energy_ev -0.802625

PM7_Electrophilicity_ev 9.362523321912475

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

SMILES c1cc(cc(c1)N)c2c[nH+]c3n2nc(cc3)NC(CO)C(C)C

Canonical_SMILES OC[C@H](C(C)C)Nc1ccc2n(n1)c(c[nH]2)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)/p+1/fC17H22N5O/h19-20H/q+1

InChI_3D 1S/C17H22N5O/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/h3-9,11,14,19,23H,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:45cCCCCCCCCCCCCCCCCCN+NNNNOHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;2.8483,.7865,0;

Duplicates DB08004_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08004_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08004_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08004_p7.sdf

Formula	C₁₇H₂₂N₅O
MW	312.39
InChIKey	PUMVONFFLKPPIM-ZFTZFROGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	3.2757
PSA	91.37
MR	93.4856
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	190.28953
PM7_Total_Energy_ev	-3603.61162
PM7_Electronic_Energy_ev	-28806.11816
PM7_Dipole_Debye	6.79119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.964
PM7_LUMO_Energy_ev	-4.543
PM7_COSMO_Area_square_ang	334.12
PM7_COSMO_Volue_cubic_ang	395.64
PM7_Electron_Affinity_ev	4.543
PM7_Ionization_Energy_ev	10.964
PM7_Energy_Gap_ev	6.421
PM7_Global_Hardness_ev	3.2105
PM7_Global_Softness_ev	0.3114779629341224
PM7_Chemical_Potential_ev	-7.7535
PM7_Electronigativity_ev	7.7535
PM7_Back_Donation_Energy_ev	-0.802625
PM7_Electrophilicity_ev	9.362523321912475
OPENEYE_Name	(2~{S})-2-[[3-(3-aminophenyl)imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]-3-methyl-butan-1-ol
SMILES	c1cc(cc(c1)N)c2c[nH+]c3n2nc(cc3)NC(CO)C(C)C
Canonical_SMILES	OC[C@H](C(C)C)Nc1ccc2n(n1)c(c[nH]2)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)/p+1/fC17H22N5O/h19-20H/q+1
InChI_3D	1S/C17H22N5O/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/h3-9,11,14,19,23H,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:45cCCCCCCCCCCCCCCCCCN+NNNNOHHHHHHHHHHHHHHHHHHHHHH/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;s18;/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;2.8483,.7865,0;
Duplicates	DB08004_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08004_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08004_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08004_p7.sdf