CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06477_p7 (5872)

Formula C₁₁H₁₄N₃O

MW 204.25

InChIKey RKZSNTNMEFVBDT-INJPGDJENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.49

logP -0.5525

PSA 54.4

MR 60.3461

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 153.02145

PM7_Total_Energy_ev -2387.10846

PM7_Electronic_Energy_ev -15289.52035

PM7_Dipole_Debye 14.19628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.618

PM7_LUMO_Energy_ev -4.318

PM7_COSMO_Area_square_ang 227.99

PM7_COSMO_Volue_cubic_ang 243.13

PM7_Electron_Affinity_ev 4.318

PM7_Ionization_Energy_ev 11.618

PM7_Energy_Gap_ev 7.3

PM7_Global_Hardness_ev 3.65

PM7_Global_Softness_ev 0.273972602739726

PM7_Chemical_Potential_ev -7.968

PM7_Electronigativity_ev 7.968

PM7_Back_Donation_Energy_ev -0.9125

PM7_Electrophilicity_ev 8.697126575342466

OPENEYE_Name methyl-[(10~{R})-2-oxo-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-10-yl]ammonium

SMILES c1cc2c3c(c1)[nH]c(=O)n3CC(C2)[NH2+]C

Canonical_SMILES C[NH2+][C@@H]1Cc2cccc3c2n(C1)c(=O)[nH]3

InChI 1/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/p+1/fC11H14N3O/h12-13H/q+1

InChI_3D 1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/p+1/t8-/m1/s1

AuxInfo 1/1/N:11,1,2,3,8,9,4,10,5,6,7,14,12,13,15/F:m/rA:29cCCCCCCCCCCCNNN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;s8s9;;s5s7;s6s7s9;s10s11;d7;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s14;s14;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;2.6262,2.5061,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0074,0;6.1912,.4561,0;.8761,2.5245,0;2.6132,1.498,0;5.2055,.2875,0;3.3415,3.2049,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;2.923,-.8903,0;2.2805,-.8867,0;3.6547,1.4717,0;3.9771,.9141,0;3.6486,-.4783,0;6.2754,-.0368,0;6.1069,.9489,0;6.684,.5403,0;.5254,2.8808,0;5.2897,-.2053,0;5.1212,.7804,0;

Duplicates DB06477_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06477_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06477_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06477_p7.sdf

Formula	C₁₁H₁₄N₃O
MW	204.25
InChIKey	RKZSNTNMEFVBDT-INJPGDJENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.49
logP	-0.5525
PSA	54.4
MR	60.3461
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	153.02145
PM7_Total_Energy_ev	-2387.10846
PM7_Electronic_Energy_ev	-15289.52035
PM7_Dipole_Debye	14.19628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.618
PM7_LUMO_Energy_ev	-4.318
PM7_COSMO_Area_square_ang	227.99
PM7_COSMO_Volue_cubic_ang	243.13
PM7_Electron_Affinity_ev	4.318
PM7_Ionization_Energy_ev	11.618
PM7_Energy_Gap_ev	7.3
PM7_Global_Hardness_ev	3.65
PM7_Global_Softness_ev	0.273972602739726
PM7_Chemical_Potential_ev	-7.968
PM7_Electronigativity_ev	7.968
PM7_Back_Donation_Energy_ev	-0.9125
PM7_Electrophilicity_ev	8.697126575342466
OPENEYE_Name	methyl-[(10~{R})-2-oxo-1,3-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-10-yl]ammonium
SMILES	c1cc2c3c(c1)[nH]c(=O)n3CC(C2)[NH2+]C
Canonical_SMILES	C[NH2+][C@@H]1Cc2cccc3c2n(C1)c(=O)[nH]3
InChI	1/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/p+1/fC11H14N3O/h12-13H/q+1
InChI_3D	1S/C11H13N3O/c1-12-8-5-7-3-2-4-9-10(7)14(6-8)11(15)13-9/h2-4,8,12H,5-6H2,1H3,(H,13,15)/p+1/t8-/m1/s1
AuxInfo	1/1/N:11,1,2,3,8,9,4,10,5,6,7,14,12,13,15/F:m/rA:29cCCCCCCCCCCCNNN+OHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s4;;s8s9;;s5s7;s6s7s9;s10s11;d7;s1;s2;s3;s8;s8;s9;s9;s10;s11;s11;s11;s12;s14;s14;/rC:;.8707,-.4993,0;0,1.0089,0;1.7371,0,0;.8707,1.5184,0;1.7393,1.0052,0;2.6262,2.5061,0;2.6039,-.5053,0;3.4848,1.0014,0;3.4805,-.0074,0;6.1912,.4561,0;.8761,2.5245,0;2.6132,1.498,0;5.2055,.2875,0;3.3415,3.2049,0;-.4326,-.2506,0;.8712,-.9993,0;-.4337,1.2576,0;2.923,-.8903,0;2.2805,-.8867,0;3.6547,1.4717,0;3.9771,.9141,0;3.6486,-.4783,0;6.2754,-.0368,0;6.1069,.9489,0;6.684,.5403,0;.5254,2.8808,0;5.2897,-.2053,0;5.1212,.7804,0;
Duplicates	DB06477_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06477_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06477_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06477_p7.sdf