CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09306_p0 (8948)

Formula C₁₅H₁₇N₃O

MW 255.32

InChIKey GVXBHSBKKJRBMS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.2715

PSA 29.76

MR 83.639

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.85217

PM7_Total_Energy_ev -2924.17555

PM7_Electronic_Energy_ev -21039.37209

PM7_Dipole_Debye 2.60944

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.074

PM7_LUMO_Energy_ev -0.336

PM7_COSMO_Area_square_ang 277.4

PM7_COSMO_Volue_cubic_ang 303.7

PM7_Electron_Affinity_ev 0.336

PM7_Ionization_Energy_ev 8.074

PM7_Energy_Gap_ev 7.738

PM7_Global_Hardness_ev 3.869

PM7_Global_Softness_ev 0.25846471956577927

PM7_Chemical_Potential_ev -4.205

PM7_Electronigativity_ev 4.205

PM7_Back_Donation_Energy_ev -0.96725

PM7_Electrophilicity_ev 2.285089816490049

OPENEYE_Name 12-methoxy-4-methyl-1,4,6-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,9(16),10(15),11,13-pentaene

SMILES c1cc(cc2c1n3c4c2CCN=C4N(CC3)C)OC

Canonical_SMILES COc1ccc2c(c1)c1CCN=C3c1n2CCN3C

InChI 1/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3

InChI_3D 1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3

AuxInfo 1/0/N:14,15,2,1,10,11,13,12,3,7,5,4,6,8,9,16,18,17,19/rA:36nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s8;s5;s10;;s12;;;d9s11;s6s8s12;s9s13s14;s7s15;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.8746,.5018,0;;.8746,-1.5166,0;1.7439,-1.0092,0;3.4816,-1.0092,0;1.7439,0,0;0,-1.0092,0;3.4837,-.0038,0;4.3507,.5,0;4.3466,-1.511,0;5.2191,-1.0129,0;2.6126,1.5205,0;3.497,2.0198,0;5.2438,1.9944,0;-.8676,-2.5083,0;5.2212,-.0073,0;2.6097,.5097,0;4.3709,1.5064,0;-.8665,-1.5083,0;.8753,1.0018,0;-.4327,.2506,0;.8753,-2.0166,0;4.6665,-1.8953,0;4.0241,-1.8931,0;5.7118,-.9276,0;5.3883,-1.4834,0;2.1198,1.4362,0;2.4451,1.9916,0;3.179,2.4057,0;3.8215,2.4002,0;4.9998,2.4308,0;5.4877,1.558,0;5.6802,2.2384,0;-.3676,-2.5088,0;-1.3676,-2.5078,0;-.8681,-3.0083,0;

Duplicates DB09306_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09306_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09306_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09306_p0.sdf

Formula	C₁₅H₁₇N₃O
MW	255.32
InChIKey	GVXBHSBKKJRBMS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.2715
PSA	29.76
MR	83.639
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.85217
PM7_Total_Energy_ev	-2924.17555
PM7_Electronic_Energy_ev	-21039.37209
PM7_Dipole_Debye	2.60944
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.074
PM7_LUMO_Energy_ev	-0.336
PM7_COSMO_Area_square_ang	277.4
PM7_COSMO_Volue_cubic_ang	303.7
PM7_Electron_Affinity_ev	0.336
PM7_Ionization_Energy_ev	8.074
PM7_Energy_Gap_ev	7.738
PM7_Global_Hardness_ev	3.869
PM7_Global_Softness_ev	0.25846471956577927
PM7_Chemical_Potential_ev	-4.205
PM7_Electronigativity_ev	4.205
PM7_Back_Donation_Energy_ev	-0.96725
PM7_Electrophilicity_ev	2.285089816490049
OPENEYE_Name	12-methoxy-4-methyl-1,4,6-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,9(16),10(15),11,13-pentaene
SMILES	c1cc(cc2c1n3c4c2CCN=C4N(CC3)C)OC
Canonical_SMILES	COc1ccc2c(c1)c1CCN=C3c1n2CCN3C
InChI	1/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3
InChI_3D	1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3
AuxInfo	1/0/N:14,15,2,1,10,11,13,12,3,7,5,4,6,8,9,16,18,17,19/rA:36nCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHH/rB:d1;;s3;s4;s1d4;s2d3;d5;s8;s5;s10;;s12;;;d9s11;s6s8s12;s9s13s14;s7s15;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:.8746,.5018,0;;.8746,-1.5166,0;1.7439,-1.0092,0;3.4816,-1.0092,0;1.7439,0,0;0,-1.0092,0;3.4837,-.0038,0;4.3507,.5,0;4.3466,-1.511,0;5.2191,-1.0129,0;2.6126,1.5205,0;3.497,2.0198,0;5.2438,1.9944,0;-.8676,-2.5083,0;5.2212,-.0073,0;2.6097,.5097,0;4.3709,1.5064,0;-.8665,-1.5083,0;.8753,1.0018,0;-.4327,.2506,0;.8753,-2.0166,0;4.6665,-1.8953,0;4.0241,-1.8931,0;5.7118,-.9276,0;5.3883,-1.4834,0;2.1198,1.4362,0;2.4451,1.9916,0;3.179,2.4057,0;3.8215,2.4002,0;4.9998,2.4308,0;5.4877,1.558,0;5.6802,2.2384,0;-.3676,-2.5088,0;-1.3676,-2.5078,0;-.8681,-3.0083,0;
Duplicates	DB09306_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09306_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09306_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/DB09306_p0.sdf