CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07281 (6694)

Formula C₁₂H₁₃N₃

MW 199.25

InChIKey MUKAGFLFIMVSQN-DLGLGFIGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 2.9301

PSA 50.94

MR 62.4341

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.3578

PM7_Total_Energy_ev -2207.31878

PM7_Electronic_Energy_ev -13435.55062

PM7_Dipole_Debye 3.69547

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.956

PM7_LUMO_Energy_ev -0.203

PM7_COSMO_Area_square_ang 241.89

PM7_COSMO_Volue_cubic_ang 250.94

PM7_Electron_Affinity_ev 0.203

PM7_Ionization_Energy_ev 7.956

PM7_Energy_Gap_ev 7.753

PM7_Global_Hardness_ev 3.8765

PM7_Global_Softness_ev 0.2579646588417387

PM7_Chemical_Potential_ev -4.0795

PM7_Electronigativity_ev 4.0795

PM7_Back_Donation_Energy_ev -0.969125

PM7_Electrophilicity_ev 2.1465652328131046

OPENEYE_Name ~{N}3-benzylpyridine-2,3-diamine

SMILES c1ccc(cc1)CNc2cccnc2N

Canonical_SMILES Nc1ncccc1NCc1ccccc1

InChI 1/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)/f/h13H2

InChI_3D 1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,12,9,10,11,14,13,15/E:(2,3)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;s9;d8s11;s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s14;s14;s15;/rC:1.727,-4.0142,0;2.5952,-3.5179,0;.8602,-3.5154,0;-.8675,.4975,0;2.5967,-2.5127,0;.8617,-2.5102,0;;-.8675,1.5027,0;1.7299,-2.0038,0;.8675,.4975,0;.8675,1.5027,0;1.7313,-1.0038,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;1.7263,-4.5142,0;3.0275,-3.7692,0;.4272,-3.7654,0;-1.3001,.2469,0;3.0308,-2.2646,0;.4283,-2.2608,0;0,-.5,0;-1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7365,2.5001,0;2.1673,1.7489,0;2.1662,.2456,0;

Duplicates DB07281

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07281.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07281.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07281.sdf

Formula	C₁₂H₁₃N₃
MW	199.25
InChIKey	MUKAGFLFIMVSQN-DLGLGFIGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	2.9301
PSA	50.94
MR	62.4341
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.3578
PM7_Total_Energy_ev	-2207.31878
PM7_Electronic_Energy_ev	-13435.55062
PM7_Dipole_Debye	3.69547
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.956
PM7_LUMO_Energy_ev	-0.203
PM7_COSMO_Area_square_ang	241.89
PM7_COSMO_Volue_cubic_ang	250.94
PM7_Electron_Affinity_ev	0.203
PM7_Ionization_Energy_ev	7.956
PM7_Energy_Gap_ev	7.753
PM7_Global_Hardness_ev	3.8765
PM7_Global_Softness_ev	0.2579646588417387
PM7_Chemical_Potential_ev	-4.0795
PM7_Electronigativity_ev	4.0795
PM7_Back_Donation_Energy_ev	-0.969125
PM7_Electrophilicity_ev	2.1465652328131046
OPENEYE_Name	~{N}3-benzylpyridine-2,3-diamine
SMILES	c1ccc(cc1)CNc2cccnc2N
Canonical_SMILES	Nc1ncccc1NCc1ccccc1
InChI	1/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)/f/h13H2
InChI_3D	1S/C12H13N3/c13-12-11(7-4-8-14-12)15-9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H2,13,14)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,12,9,10,11,14,13,15/E:(2,3)(5,6)/F:m/E:m/rA:28nCCCCCCCCCCCCNNNHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;s7;d10;s9;d8s11;s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s8;s12;s12;s14;s14;s15;/rC:1.727,-4.0142,0;2.5952,-3.5179,0;.8602,-3.5154,0;-.8675,.4975,0;2.5967,-2.5127,0;.8617,-2.5102,0;;-.8675,1.5027,0;1.7299,-2.0038,0;.8675,.4975,0;.8675,1.5027,0;1.7313,-1.0038,0;0,2.0104,0;1.735,2.0001,0;1.7328,-.0038,0;1.7263,-4.5142,0;3.0275,-3.7692,0;.4272,-3.7654,0;-1.3001,.2469,0;3.0308,-2.2646,0;.4283,-2.2608,0;0,-.5,0;-1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7365,2.5001,0;2.1673,1.7489,0;2.1662,.2456,0;
Duplicates	DB07281
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07281.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07281.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07281.sdf