CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07794 (7275)

Formula C₁₈H₁₃N₇

MW 327.35

InChIKey XVECMUKVOMUNLE-UQTXSIHNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.88

logP 3.498

PSA 97.78

MR 95.7101

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 211.44306

PM7_Total_Energy_ev -3685.51471

PM7_Electronic_Energy_ev -28477.7409

PM7_Dipole_Debye 3.9091

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.356

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 324.82

PM7_COSMO_Volue_cubic_ang 367.65

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 8.356

PM7_Energy_Gap_ev 7.25

PM7_Global_Hardness_ev 3.625

PM7_Global_Softness_ev 0.27586206896551724

PM7_Chemical_Potential_ev -4.731

PM7_Electronigativity_ev 4.731

PM7_Back_Donation_Energy_ev -0.90625

PM7_Electrophilicity_ev 3.0872222068965516

OPENEYE_Name 5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1~{H}-pyrazolo[3,4-c]pyridazin-3-amine

SMILES c1ccc(cc1)c2c(c3ccccn3n2)c4cc5c(nn4)[nH]nc5N

Canonical_SMILES Nc1n[nH]c2c1cc(nn2)c1c(nn2c1cccc2)c1ccccc1

InChI 1/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)/f/h23H,19H2

InChI_3D 1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)

AuxInfo 1/1/N:1,2,3,16,17,4,5,15,18,6,8,7,10,12,9,11,14,13,25,19,22,21,23,20,24/E:(2,3)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;s6s9;s8s9;d9;s7;s7;s12;d15;s16;d17;d10;d11;d13s19;d14;s13s22;s12s18s20;s14;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s23;s25;s25;/rC:-2.5569,-3.5955,0;-3.304,-2.9307,0;-1.6059,-3.2864,0;-3.098,-1.9469,0;-1.3998,-2.3025,0;.868,.5079,0;1.736,0,0;-2.1449,-1.6278,0;-.8675,.4975,0;;-1.7861,.0851,0;-.9755,1.4987,0;1.736,-1.0071,0;2.6938,.311,0;-.3004,2.2441,0;-.6196,3.1978,0;-1.604,3.404,0;-2.2693,2.6566,0;0,-1.0058,0;-2.4623,.8316,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;-1.9612,1.7052,0;3.0029,1.262,0;-2.6594,-4.0849,0;-3.7789,-3.0874,0;-1.2338,-3.6204,0;-3.4716,-1.6145,0;-.9243,-2.148,0;.868,1.0079,0;.189,2.1416,0;-.2872,3.5713,0;-1.7606,3.8789,0;-2.7586,2.7593,0;2.8483,-1.7939,0;2.6683,1.6336,0;3.4919,1.366,0;

Duplicates DB07794

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07794.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07794.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07794.sdf

Formula	C₁₈H₁₃N₇
MW	327.35
InChIKey	XVECMUKVOMUNLE-UQTXSIHNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.88
logP	3.498
PSA	97.78
MR	95.7101
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	211.44306
PM7_Total_Energy_ev	-3685.51471
PM7_Electronic_Energy_ev	-28477.7409
PM7_Dipole_Debye	3.9091
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.356
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	324.82
PM7_COSMO_Volue_cubic_ang	367.65
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	8.356
PM7_Energy_Gap_ev	7.25
PM7_Global_Hardness_ev	3.625
PM7_Global_Softness_ev	0.27586206896551724
PM7_Chemical_Potential_ev	-4.731
PM7_Electronigativity_ev	4.731
PM7_Back_Donation_Energy_ev	-0.90625
PM7_Electrophilicity_ev	3.0872222068965516
OPENEYE_Name	5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-1~{H}-pyrazolo[3,4-c]pyridazin-3-amine
SMILES	c1ccc(cc1)c2c(c3ccccn3n2)c4cc5c(nn4)[nH]nc5N
Canonical_SMILES	Nc1n[nH]c2c1cc(nn2)c1c(nn2c1cccc2)c1ccccc1
InChI	1/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)/f/h23H,19H2
InChI_3D	1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)
AuxInfo	1/1/N:1,2,3,16,17,4,5,15,18,6,8,7,10,12,9,11,14,13,25,19,22,21,23,20,24/E:(2,3)(6,7)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNNNNNNHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;;s6s9;s8s9;d9;s7;s7;s12;d15;s16;d17;d10;d11;d13s19;d14;s13s22;s12s18s20;s14;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s23;s25;s25;/rC:-2.5569,-3.5955,0;-3.304,-2.9307,0;-1.6059,-3.2864,0;-3.098,-1.9469,0;-1.3998,-2.3025,0;.868,.5079,0;1.736,0,0;-2.1449,-1.6278,0;-.8675,.4975,0;;-1.7861,.0851,0;-.9755,1.4987,0;1.736,-1.0071,0;2.6938,.311,0;-.3004,2.2441,0;-.6196,3.1978,0;-1.604,3.404,0;-2.2693,2.6566,0;0,-1.0058,0;-2.4623,.8316,0;.868,-1.5037,0;3.2858,-.5036,0;2.6938,-1.3184,0;-1.9612,1.7052,0;3.0029,1.262,0;-2.6594,-4.0849,0;-3.7789,-3.0874,0;-1.2338,-3.6204,0;-3.4716,-1.6145,0;-.9243,-2.148,0;.868,1.0079,0;.189,2.1416,0;-.2872,3.5713,0;-1.7606,3.8789,0;-2.7586,2.7593,0;2.8483,-1.7939,0;2.6683,1.6336,0;3.4919,1.366,0;
Duplicates	DB07794
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07794.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07794.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07794.sdf