CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04059_s0_p0 (4357)

Formula C₁₅H₁₃N₅

MW 263.3

InChIKey GRQLDCHTDNYVQI-QNEYAPKNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 3.5305

PSA 87.68

MR 80.3458

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 115.37266

PM7_Total_Energy_ev -2947.34443

PM7_Electronic_Energy_ev -20090.42189

PM7_Dipole_Debye 3.66633

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.426

PM7_LUMO_Energy_ev -1.186

PM7_COSMO_Area_square_ang 288.4

PM7_COSMO_Volue_cubic_ang 308.16

PM7_Electron_Affinity_ev 1.186

PM7_Ionization_Energy_ev 8.426

PM7_Energy_Gap_ev 7.24

PM7_Global_Hardness_ev 3.62

PM7_Global_Softness_ev 0.27624309392265195

PM7_Chemical_Potential_ev -4.806

PM7_Electronigativity_ev 4.806

PM7_Back_Donation_Energy_ev -0.905

PM7_Electrophilicity_ev 3.1902812154696134

OPENEYE_Name 8-(pyrimidin-2-ylamino)naphthalene-2-carboxamidine

SMILES c1cc2ccc(cc2c(c1)Nc3ncccn3)C(=N)N

Canonical_SMILES NC(=N)c1ccc2c(c1)c(ccc2)Nc1ncccn1

InChI 1/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)/f/h16,20H,17H2

InChI_3D 1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)

AuxInfo 1/1/N:1,6,2,5,3,4,8,9,7,10,12,11,13,15,14,18,19,16,17,20/E:(7,8)(16,17)(18,19)/F:m/E:(7,8)(18,19)/rA:33nCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;s2s3;s7d10;s4d7;d5s11;;s12;s8d14;d9s14;w15;s15;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s20;/rC:4.3393,-.5108,0;5.2058,-.0106,0;6.079,1.4897,0;6.0834,2.4945,0;3.4698,-.0054,0;;4.3388,2.4981,0;0,1.0051,0;.8674,-.4976,0;5.2122,.991,0;4.342,1.4953,0;5.2133,2.9988,0;3.4668,1.0001,0;1.7348,1.0051,0;5.2159,3.9988,0;.8674,1.5126,0;1.7348,0,0;6.0832,4.4965,0;4.3512,4.501,0;2.6023,1.5026,0;4.3385,-1.0108,0;5.638,-.262,0;6.5113,1.2384,0;6.5172,2.7432,0;3.0367,-.2554,0;-.4327,-.2506,0;3.9058,2.7482,0;-.4337,1.2538,0;.8674,-.9976,0;6.0846,4.9965,0;3.9175,4.2522,0;4.3525,5.001,0;2.6037,2.0026,0;

Duplicates DB04059_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04059_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04059_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04059_s0_p0.sdf

Formula	C₁₅H₁₃N₅
MW	263.3
InChIKey	GRQLDCHTDNYVQI-QNEYAPKNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	3.5305
PSA	87.68
MR	80.3458
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	115.37266
PM7_Total_Energy_ev	-2947.34443
PM7_Electronic_Energy_ev	-20090.42189
PM7_Dipole_Debye	3.66633
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.426
PM7_LUMO_Energy_ev	-1.186
PM7_COSMO_Area_square_ang	288.4
PM7_COSMO_Volue_cubic_ang	308.16
PM7_Electron_Affinity_ev	1.186
PM7_Ionization_Energy_ev	8.426
PM7_Energy_Gap_ev	7.24
PM7_Global_Hardness_ev	3.62
PM7_Global_Softness_ev	0.27624309392265195
PM7_Chemical_Potential_ev	-4.806
PM7_Electronigativity_ev	4.806
PM7_Back_Donation_Energy_ev	-0.905
PM7_Electrophilicity_ev	3.1902812154696134
OPENEYE_Name	8-(pyrimidin-2-ylamino)naphthalene-2-carboxamidine
SMILES	c1cc2ccc(cc2c(c1)Nc3ncccn3)C(=N)N
Canonical_SMILES	NC(=N)c1ccc2c(c1)c(ccc2)Nc1ncccn1
InChI	1/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)/f/h16,20H,17H2
InChI_3D	1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)
AuxInfo	1/1/N:1,6,2,5,3,4,8,9,7,10,12,11,13,15,14,18,19,16,17,20/E:(7,8)(16,17)(18,19)/F:m/E:(7,8)(18,19)/rA:33nCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHH/rB:d1;;d3;s1;;;d6;s6;s2s3;s7d10;s4d7;d5s11;;s12;s8d14;d9s14;w15;s15;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s19;s19;s20;/rC:4.3393,-.5108,0;5.2058,-.0106,0;6.079,1.4897,0;6.0834,2.4945,0;3.4698,-.0054,0;;4.3388,2.4981,0;0,1.0051,0;.8674,-.4976,0;5.2122,.991,0;4.342,1.4953,0;5.2133,2.9988,0;3.4668,1.0001,0;1.7348,1.0051,0;5.2159,3.9988,0;.8674,1.5126,0;1.7348,0,0;6.0832,4.4965,0;4.3512,4.501,0;2.6023,1.5026,0;4.3385,-1.0108,0;5.638,-.262,0;6.5113,1.2384,0;6.5172,2.7432,0;3.0367,-.2554,0;-.4327,-.2506,0;3.9058,2.7482,0;-.4337,1.2538,0;.8674,-.9976,0;6.0846,4.9965,0;3.9175,4.2522,0;4.3525,5.001,0;2.6037,2.0026,0;
Duplicates	DB04059_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04059_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04059_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04059_s0_p0.sdf