CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12746 (10536)

Formula C₁₇H₁₄N₆

MW 302.34

InChIKey JLRIJKVMMZEKDF-CNRAGXNKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.53

logP 3.9999

PSA 92.51

MR 91.0678

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 136.00974

PM7_Total_Energy_ev -3392.51778

PM7_Electronic_Energy_ev -24746.22242

PM7_Dipole_Debye 5.40124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.027

PM7_LUMO_Energy_ev -1.037

PM7_COSMO_Area_square_ang 320.24

PM7_COSMO_Volue_cubic_ang 350.4

PM7_Electron_Affinity_ev 1.037

PM7_Ionization_Energy_ev 8.027

PM7_Energy_Gap_ev 6.99

PM7_Global_Hardness_ev 3.495

PM7_Global_Softness_ev 0.2861230329041488

PM7_Chemical_Potential_ev -4.532

PM7_Electronigativity_ev 4.532

PM7_Back_Donation_Energy_ev -0.87375

PM7_Electrophilicity_ev 2.938343919885551

OPENEYE_Name ~{N}3-(1~{H}-indol-5-yl)-5-(4-pyridyl)pyrazine-2,3-diamine

SMILES c1cc(cc2c1[nH]cc2)Nc3c(ncc(n3)c4ccncc4)N

Canonical_SMILES Nc1ncc(nc1Nc1ccc2c(c1)cc[nH]2)c1ccncc1

InChI 1/C17H14N6/c18-16-17(22-13-1-2-14-12(9-13)5-8-20-14)23-15(10-21-16)11-3-6-19-7-4-11/h1-10,20H,(H2,18,21)(H,22,23)/f/h22H,18H2

InChI_3D 1S/C17H14N6/c18-16-17(22-13-1-2-14-12(9-13)5-8-20-14)23-15(10-21-16)11-3-6-19-7-4-11/h1-10,20H,(H2,18,21)(H,22,23)

AuxInfo 1/1/N:2,1,3,4,5,7,8,10,6,9,12,11,14,13,15,16,17,22,18,21,19,23,20/E:(3,4)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;;d5;s5s6;s3d4;s1d11;s2d6;d9s12;;s16;s7d8;s9d16;s15d17;s10s13;s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;s23;/rC:.868,1.5138,0;0,1.0058,0;-3.4843,2.9873,0;-1.7493,2.9998,0;2.6938,-.3125,0;.868,-.4978,0;-3.4915,3.9925,0;-1.7566,4.005,0;-3.4742,.9898,0;3.2858,.5023,0;1.736,-.0012,0;-2.6132,2.4961,0;1.736,1.0058,0;;-2.606,1.4961,0;-2.6003,-.5088,0;-1.732,-.0025,0;-2.6277,4.5064,0;-3.4671,-.0102,0;-1.7306,1.0025,0;2.6938,1.3169,0;-2.5974,-1.5088,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;-3.9151,2.7335,0;-1.3148,2.7523,0;2.8483,-.788,0;.8677,-.9978,0;-3.927,4.2381,0;-1.3246,4.2569,0;-3.9086,1.2373,0;3.7858,.5023,0;2.8483,1.7924,0;-2.1636,-1.7575,0;-3.0296,-1.7601,0;-.8646,-1.0013,0;

Duplicates DB12746

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12746.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12746.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12746.sdf

Formula	C₁₇H₁₄N₆
MW	302.34
InChIKey	JLRIJKVMMZEKDF-CNRAGXNKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.53
logP	3.9999
PSA	92.51
MR	91.0678
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	136.00974
PM7_Total_Energy_ev	-3392.51778
PM7_Electronic_Energy_ev	-24746.22242
PM7_Dipole_Debye	5.40124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.027
PM7_LUMO_Energy_ev	-1.037
PM7_COSMO_Area_square_ang	320.24
PM7_COSMO_Volue_cubic_ang	350.4
PM7_Electron_Affinity_ev	1.037
PM7_Ionization_Energy_ev	8.027
PM7_Energy_Gap_ev	6.99
PM7_Global_Hardness_ev	3.495
PM7_Global_Softness_ev	0.2861230329041488
PM7_Chemical_Potential_ev	-4.532
PM7_Electronigativity_ev	4.532
PM7_Back_Donation_Energy_ev	-0.87375
PM7_Electrophilicity_ev	2.938343919885551
OPENEYE_Name	~{N}3-(1~{H}-indol-5-yl)-5-(4-pyridyl)pyrazine-2,3-diamine
SMILES	c1cc(cc2c1[nH]cc2)Nc3c(ncc(n3)c4ccncc4)N
Canonical_SMILES	Nc1ncc(nc1Nc1ccc2c(c1)cc[nH]2)c1ccncc1
InChI	1/C17H14N6/c18-16-17(22-13-1-2-14-12(9-13)5-8-20-14)23-15(10-21-16)11-3-6-19-7-4-11/h1-10,20H,(H2,18,21)(H,22,23)/f/h22H,18H2
InChI_3D	1S/C17H14N6/c18-16-17(22-13-1-2-14-12(9-13)5-8-20-14)23-15(10-21-16)11-3-6-19-7-4-11/h1-10,20H,(H2,18,21)(H,22,23)
AuxInfo	1/1/N:2,1,3,4,5,7,8,10,6,9,12,11,14,13,15,16,17,22,18,21,19,23,20/E:(3,4)(6,7)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHH/rB:d1;;;;;d3;s4;;d5;s5s6;s3d4;s1d11;s2d6;d9s12;;s16;s7d8;s9d16;s15d17;s10s13;s16;s14s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s22;s22;s23;/rC:.868,1.5138,0;0,1.0058,0;-3.4843,2.9873,0;-1.7493,2.9998,0;2.6938,-.3125,0;.868,-.4978,0;-3.4915,3.9925,0;-1.7566,4.005,0;-3.4742,.9898,0;3.2858,.5023,0;1.736,-.0012,0;-2.6132,2.4961,0;1.736,1.0058,0;;-2.606,1.4961,0;-2.6003,-.5088,0;-1.732,-.0025,0;-2.6277,4.5064,0;-3.4671,-.0102,0;-1.7306,1.0025,0;2.6938,1.3169,0;-2.5974,-1.5088,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;-3.9151,2.7335,0;-1.3148,2.7523,0;2.8483,-.788,0;.8677,-.9978,0;-3.927,4.2381,0;-1.3246,4.2569,0;-3.9086,1.2373,0;3.7858,.5023,0;2.8483,1.7924,0;-2.1636,-1.7575,0;-3.0296,-1.7601,0;-.8646,-1.0013,0;
Duplicates	DB12746
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12746.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12746.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012500-0000012749/DB12746.sdf