CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07284 (6697)

Formula C₁₇H₁₆N₄

MW 276.34

InChIKey NQSBHBFOOVYRNM-DZQCGVKKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.47

logP 3.9921

PSA 63.83

MR 85.6651

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.31893

PM7_Total_Energy_ev -3047.83758

PM7_Electronic_Energy_ev -21312.33672

PM7_Dipole_Debye 1.70856

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.028

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 316.92

PM7_COSMO_Volue_cubic_ang 340.01

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 8.028

PM7_Energy_Gap_ev 7.309

PM7_Global_Hardness_ev 3.6545

PM7_Global_Softness_ev 0.27363524421945545

PM7_Chemical_Potential_ev -4.3735

PM7_Electronigativity_ev 4.3735

PM7_Back_Donation_Energy_ev -0.913625

PM7_Electrophilicity_ev 2.616979374743467

OPENEYE_Name ~{N}3-[[3-(3-pyridyl)phenyl]methyl]pyridine-2,3-diamine

SMILES c1cc(cc(c1)CNc2cccnc2N)c3cccnc3

Canonical_SMILES Nc1ncccc1NCc1cccc(c1)c1cccnc1

InChI 1/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)/f/h18H2

InChI_3D 1S/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)

AuxInfo 1/1/N:1,2,3,6,4,5,7,9,10,8,17,11,14,12,13,15,16,20,18,19,21/F:m/rA:37nCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;;s2;s3;;s4d8;s5d11s12;d6s8;s7;d15;s14;d9s11;d10s16;s16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s20;s20;s21;/rC:3.4678,-.0038,0;-.8675,.4975,0;-.0007,-4.0141,0;2.6003,.4937,0;;3.4678,-1.009,0;.8675,-3.5179,0;1.7328,-1.009,0;-.8675,1.5027,0;-.0022,-5.0193,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;2.6003,-1.5167,0;1.7343,-4.0167,0;1.7328,-5.0219,0;2.6003,-2.5167,0;0,2.0104,0;.8646,-5.5283,0;2.5996,-5.5206,0;2.6003,-3.5167,0;3.9004,.2469,0;-1.3001,.2469,0;-.433,-3.7629,0;2.6003,.9937,0;0,-.5,0;3.9015,-1.2577,0;.8682,-3.0179,0;1.2991,-1.2577,0;-1.3012,1.7514,0;-.4363,-5.2674,0;1.3012,1.7514,0;2.1003,-2.5167,0;3.1003,-2.5167,0;2.6003,-6.0206,0;3.0322,-5.2699,0;3.0333,-3.7667,0;

Duplicates DB07284

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07284.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07284.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07284.sdf

Formula	C₁₇H₁₆N₄
MW	276.34
InChIKey	NQSBHBFOOVYRNM-DZQCGVKKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.47
logP	3.9921
PSA	63.83
MR	85.6651
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.31893
PM7_Total_Energy_ev	-3047.83758
PM7_Electronic_Energy_ev	-21312.33672
PM7_Dipole_Debye	1.70856
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.028
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	316.92
PM7_COSMO_Volue_cubic_ang	340.01
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	8.028
PM7_Energy_Gap_ev	7.309
PM7_Global_Hardness_ev	3.6545
PM7_Global_Softness_ev	0.27363524421945545
PM7_Chemical_Potential_ev	-4.3735
PM7_Electronigativity_ev	4.3735
PM7_Back_Donation_Energy_ev	-0.913625
PM7_Electrophilicity_ev	2.616979374743467
OPENEYE_Name	~{N}3-[[3-(3-pyridyl)phenyl]methyl]pyridine-2,3-diamine
SMILES	c1cc(cc(c1)CNc2cccnc2N)c3cccnc3
Canonical_SMILES	Nc1ncccc1NCc1cccc(c1)c1cccnc1
InChI	1/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)/f/h18H2
InChI_3D	1S/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)
AuxInfo	1/1/N:1,2,3,6,4,5,7,9,10,8,17,11,14,12,13,15,16,20,18,19,21/F:m/rA:37nCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHH/rB:;;d1;d2;s1;d3;;s2;s3;;s4d8;s5d11s12;d6s8;s7;d15;s14;d9s11;d10s16;s16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s17;s20;s20;s21;/rC:3.4678,-.0038,0;-.8675,.4975,0;-.0007,-4.0141,0;2.6003,.4937,0;;3.4678,-1.009,0;.8675,-3.5179,0;1.7328,-1.009,0;-.8675,1.5027,0;-.0022,-5.0193,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;2.6003,-1.5167,0;1.7343,-4.0167,0;1.7328,-5.0219,0;2.6003,-2.5167,0;0,2.0104,0;.8646,-5.5283,0;2.5996,-5.5206,0;2.6003,-3.5167,0;3.9004,.2469,0;-1.3001,.2469,0;-.433,-3.7629,0;2.6003,.9937,0;0,-.5,0;3.9015,-1.2577,0;.8682,-3.0179,0;1.2991,-1.2577,0;-1.3012,1.7514,0;-.4363,-5.2674,0;1.3012,1.7514,0;2.1003,-2.5167,0;3.1003,-2.5167,0;2.6003,-6.0206,0;3.0322,-5.2699,0;3.0333,-3.7667,0;
Duplicates	DB07284
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07284.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07284.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07284.sdf