CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13330_m1 (11067)

Formula C₁₁H₁₂N₃O

MW 202.24

InChIKey VXROHTDSRBRJLN-GCHPKENLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.76

logP 1.5303

PSA 52.02

MR 58.7994

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 212.06935

PM7_Total_Energy_ev -2357.88999

PM7_Electronic_Energy_ev -14358.34369

PM7_Dipole_Debye 7.24774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.818

PM7_LUMO_Energy_ev -5.659

PM7_COSMO_Area_square_ang 232.81

PM7_COSMO_Volue_cubic_ang 244.06

PM7_Electron_Affinity_ev 5.659

PM7_Ionization_Energy_ev 12.818

PM7_Energy_Gap_ev 7.159

PM7_Global_Hardness_ev 3.5795

PM7_Global_Softness_ev 0.27936862690319875

PM7_Chemical_Potential_ev -9.2385

PM7_Electronigativity_ev 9.2385

PM7_Back_Donation_Energy_ev -0.894875

PM7_Electrophilicity_ev 11.922039705266098

OPENEYE_Name 6-methoxy-1-phenyl-pyridazin-1-ium-4-amine

SMILES c1ccc(cc1)[n+]2c(cc(cn2)N)OC

Canonical_SMILES COc1cc(N)cn[n+]1c1ccccc1

InChI 1/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1/fC11H12N3O/h12H/q+1

InChI_3D 1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1

AuxInfo 1/5/N:11,1,2,3,4,5,6,7,9,8,10,14,12,13,15/E:(3,4)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCNN+NOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;;d7;s8d10s12;s9;s10s11;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s14;s14;/rC:.8674,4.523,0;1.7349,4.0255,0;-.0001,4.0255,0;1.7349,3.0203,0;-.0001,3.0203,0;;1.7348,0,0;.8674,2.5126,0;.8674,-.4976,0;0,1.0051,0;-1.732,1.0001,0;1.7348,1.0051,0;.8674,1.5126,0;.8674,-1.4976,0;-.8675,1.5026,0;.8674,5.023,0;2.1675,4.2761,0;-.4328,4.2761,0;2.1686,2.7716,0;-.4338,2.7716,0;-.4327,-.2506,0;2.1675,-.2506,0;-1.9833,1.4324,0;-1.4808,.5678,0;-2.1643,.7488,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates DB13330_m1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13330_m1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13330_m1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13330_m1.sdf

Formula	C₁₁H₁₂N₃O
MW	202.24
InChIKey	VXROHTDSRBRJLN-GCHPKENLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.76
logP	1.5303
PSA	52.02
MR	58.7994
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	212.06935
PM7_Total_Energy_ev	-2357.88999
PM7_Electronic_Energy_ev	-14358.34369
PM7_Dipole_Debye	7.24774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.818
PM7_LUMO_Energy_ev	-5.659
PM7_COSMO_Area_square_ang	232.81
PM7_COSMO_Volue_cubic_ang	244.06
PM7_Electron_Affinity_ev	5.659
PM7_Ionization_Energy_ev	12.818
PM7_Energy_Gap_ev	7.159
PM7_Global_Hardness_ev	3.5795
PM7_Global_Softness_ev	0.27936862690319875
PM7_Chemical_Potential_ev	-9.2385
PM7_Electronigativity_ev	9.2385
PM7_Back_Donation_Energy_ev	-0.894875
PM7_Electrophilicity_ev	11.922039705266098
OPENEYE_Name	6-methoxy-1-phenyl-pyridazin-1-ium-4-amine
SMILES	c1ccc(cc1)[n+]2c(cc(cn2)N)OC
Canonical_SMILES	COc1cc(N)cn[n+]1c1ccccc1
InChI	1/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1/fC11H12N3O/h12H/q+1
InChI_3D	1S/C11H11N3O/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10/h2-8,12H,1H3/p+1
AuxInfo	1/5/N:11,1,2,3,4,5,6,7,9,8,10,14,12,13,15/E:(3,4)(5,6)/F:m/E:m/rA:27nCCCCCCCCCCCNN+NOHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s7;s6;;d7;s8d10s12;s9;s10s11;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s14;s14;/rC:.8674,4.523,0;1.7349,4.0255,0;-.0001,4.0255,0;1.7349,3.0203,0;-.0001,3.0203,0;;1.7348,0,0;.8674,2.5126,0;.8674,-.4976,0;0,1.0051,0;-1.732,1.0001,0;1.7348,1.0051,0;.8674,1.5126,0;.8674,-1.4976,0;-.8675,1.5026,0;.8674,5.023,0;2.1675,4.2761,0;-.4328,4.2761,0;2.1686,2.7716,0;-.4338,2.7716,0;-.4327,-.2506,0;2.1675,-.2506,0;-1.9833,1.4324,0;-1.4808,.5678,0;-2.1643,.7488,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	DB13330_m1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13330_m1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13330_m1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13330_m1.sdf