CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04434_t1 (4746)

Formula C₁₇H₁₅N₅

MW 289.34

InChIKey PYZDWBWCELIQPU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.4951

PSA 63.39

MR 90.76

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 137.29679

PM7_Total_Energy_ev -3219.22478

PM7_Electronic_Energy_ev -23785.98031

PM7_Dipole_Debye 3.57782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.814

PM7_LUMO_Energy_ev -1.458

PM7_COSMO_Area_square_ang 307.15

PM7_COSMO_Volue_cubic_ang 342.22

PM7_Electron_Affinity_ev 1.458

PM7_Ionization_Energy_ev 9.814

PM7_Energy_Gap_ev 8.356

PM7_Global_Hardness_ev 4.178

PM7_Global_Softness_ev 0.23934897079942558

PM7_Chemical_Potential_ev -5.636

PM7_Electronigativity_ev 5.636

PM7_Back_Donation_Energy_ev -1.0445

PM7_Electrophilicity_ev 3.801399712781235

OPENEYE_Name 2-[(3~{R},4~{R})-3-(6-methyl-2-pyridyl)-4,5-dihydro-3~{H}-pyrazol-4-yl]-1,5-naphthyridine

SMILES c1cc(nc(c1)C)C2C(CN=N2)c3ccc4c(n3)cccn4

Canonical_SMILES Cc1cccc(n1)[C@@H]1N=NC[C@H]1c1ccc2c(n1)cccn2

InChI 1/C17H15N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-9,12,17H,10H2,1H3

InChI_3D 1S/C17H15N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-9,12,17H,10H2,1H3/t12-,17+/m0/s1

AuxInfo 1/0/N:17,1,2,7,5,3,6,4,8,16,13,14,11,9,10,12,15,18,22,20,19,21/rA:37cCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;d2;;d1;d4;s1;s2;s4;s3d9;s6;s5;d7;s11;s12s14;s14;s13;d8s9;s10d11;d12s13;s15;s16d21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s17;s17;s17;/rC:1.9847,2.7093,0;;.8707,.5096,0;2.6039,-1.5142,0;2.7248,2.0368,0;3.4805,-1.0162,0;2.1914,3.6877,0;0,-1.0089,0;1.7371,-1.0089,0;1.7414,0,0;3.4848,-.0075,0;3.6813,2.3458,0;3.1479,3.9968,0;5.005,.8594,0;4.4214,1.6733,0;5.9571,1.165,0;3.3545,4.9752,0;.8707,-1.5082,0;2.6125,.5036,0;3.8977,3.3274,0;5.0131,2.4813,0;5.9667,2.1653,0;1.5089,2.5556,0;-.4338,.2487,0;.8707,1.0096,0;2.6011,-2.0142,0;2.6193,1.548,0;3.9121,-1.2686,0;1.8199,4.0224,0;-.4326,-1.2595,0;5.2063,.4017,0;4.048,1.3407,0;6.0583,.6753,0;6.4547,1.2135,0;3.8437,4.8719,0;3.4578,5.4644,0;2.8653,5.0785,0;

Duplicates DB04434_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04434_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04434_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04434_t1.sdf

Formula	C₁₇H₁₅N₅
MW	289.34
InChIKey	PYZDWBWCELIQPU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.4951
PSA	63.39
MR	90.76
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	137.29679
PM7_Total_Energy_ev	-3219.22478
PM7_Electronic_Energy_ev	-23785.98031
PM7_Dipole_Debye	3.57782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.814
PM7_LUMO_Energy_ev	-1.458
PM7_COSMO_Area_square_ang	307.15
PM7_COSMO_Volue_cubic_ang	342.22
PM7_Electron_Affinity_ev	1.458
PM7_Ionization_Energy_ev	9.814
PM7_Energy_Gap_ev	8.356
PM7_Global_Hardness_ev	4.178
PM7_Global_Softness_ev	0.23934897079942558
PM7_Chemical_Potential_ev	-5.636
PM7_Electronigativity_ev	5.636
PM7_Back_Donation_Energy_ev	-1.0445
PM7_Electrophilicity_ev	3.801399712781235
OPENEYE_Name	2-[(3~{R},4~{R})-3-(6-methyl-2-pyridyl)-4,5-dihydro-3~{H}-pyrazol-4-yl]-1,5-naphthyridine
SMILES	c1cc(nc(c1)C)C2C(CN=N2)c3ccc4c(n3)cccn4
Canonical_SMILES	Cc1cccc(n1)[C@@H]1N=NC[C@H]1c1ccc2c(n1)cccn2
InChI	1/C17H15N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-9,12,17H,10H2,1H3
InChI_3D	1S/C17H15N5/c1-11-4-2-5-16(20-11)17-12(10-19-22-17)13-7-8-14-15(21-13)6-3-9-18-14/h2-9,12,17H,10H2,1H3/t12-,17+/m0/s1
AuxInfo	1/0/N:17,1,2,7,5,3,6,4,8,16,13,14,11,9,10,12,15,18,22,20,19,21/rA:37cCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHH/rB:;d2;;d1;d4;s1;s2;s4;s3d9;s6;s5;d7;s11;s12s14;s14;s13;d8s9;s10d11;d12s13;s15;s16d21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s15;s16;s16;s17;s17;s17;/rC:1.9847,2.7093,0;;.8707,.5096,0;2.6039,-1.5142,0;2.7248,2.0368,0;3.4805,-1.0162,0;2.1914,3.6877,0;0,-1.0089,0;1.7371,-1.0089,0;1.7414,0,0;3.4848,-.0075,0;3.6813,2.3458,0;3.1479,3.9968,0;5.005,.8594,0;4.4214,1.6733,0;5.9571,1.165,0;3.3545,4.9752,0;.8707,-1.5082,0;2.6125,.5036,0;3.8977,3.3274,0;5.0131,2.4813,0;5.9667,2.1653,0;1.5089,2.5556,0;-.4338,.2487,0;.8707,1.0096,0;2.6011,-2.0142,0;2.6193,1.548,0;3.9121,-1.2686,0;1.8199,4.0224,0;-.4326,-1.2595,0;5.2063,.4017,0;4.048,1.3407,0;6.0583,.6753,0;6.4547,1.2135,0;3.8437,4.8719,0;3.4578,5.4644,0;2.8653,5.0785,0;
Duplicates	DB04434_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04434_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04434_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04434_t1.sdf