CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03921_t0 (4220)

Formula C₁₇H₁₂N₄

MW 272.31

InChIKey IBCXZJCWDGCXQT-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 3.6869

PSA 54.46

MR 82.5557

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.28984

PM7_Total_Energy_ev -2992.58578

PM7_Electronic_Energy_ev -21594.91408

PM7_Dipole_Debye 4.37442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -0.73

PM7_COSMO_Area_square_ang 282.47

PM7_COSMO_Volue_cubic_ang 319.65

PM7_Electron_Affinity_ev 0.73

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 8.079

PM7_Global_Hardness_ev 4.0395

PM7_Global_Softness_ev 0.24755539051862854

PM7_Chemical_Potential_ev -4.7695

PM7_Electronigativity_ev 4.7695

PM7_Back_Donation_Energy_ev -1.009875

PM7_Electrophilicity_ev 2.8157111338036884

OPENEYE_Name 4-[3-(2-pyridyl)-1~{H}-pyrazol-4-yl]quinoline

SMILES c1ccc2c(c1)c(ccn2)c3c[nH]nc3c4ccccn4

Canonical_SMILES c1ccc(nc1)c1n[nH]cc1c1ccnc2c1cccc2

InChI 1/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)/f/h20H

InChI_3D 1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,17,19,18,21,20/F:m/rA:33nCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;s8;;d5;d8s12;d11s13;d6s12;d7;s14s16;d10s15;d9s16;d17;s11s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;/rC:;0,1.0089,0;6.046,-2.9156,0;6.2634,-1.9395,0;.8707,-.4993,0;.8707,1.5185,0;5.0937,-3.2209,0;3.4805,-.0073,0;5.521,-1.2618,0;3.4848,1.0014,0;1.7814,-2.8405,0;1.7371,0,0;2.6039,-.5053,0;2.5941,-2.2553,0;1.7414,1.0089,0;4.3513,-2.5432,0;3.399,-2.8486,0;2.6125,1.5125,0;4.5611,-1.5602,0;3.0891,-3.7997,0;2.0845,-3.7951,0;-.4326,-.2506,0;-.4338,1.2576,0;6.4153,-3.2527,0;6.7402,-1.7889,0;.8712,-.9993,0;.8707,2.0185,0;4.9871,-3.7094,0;3.9121,-.2597,0;5.6297,-.7738,0;3.9191,1.2491,0;1.3067,-2.6834,0;1.7884,-4.1979,0;

Duplicates DB03921_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03921_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03921_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03921_t0.sdf

Formula	C₁₇H₁₂N₄
MW	272.31
InChIKey	IBCXZJCWDGCXQT-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	3.6869
PSA	54.46
MR	82.5557
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.28984
PM7_Total_Energy_ev	-2992.58578
PM7_Electronic_Energy_ev	-21594.91408
PM7_Dipole_Debye	4.37442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-0.73
PM7_COSMO_Area_square_ang	282.47
PM7_COSMO_Volue_cubic_ang	319.65
PM7_Electron_Affinity_ev	0.73
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	8.079
PM7_Global_Hardness_ev	4.0395
PM7_Global_Softness_ev	0.24755539051862854
PM7_Chemical_Potential_ev	-4.7695
PM7_Electronigativity_ev	4.7695
PM7_Back_Donation_Energy_ev	-1.009875
PM7_Electrophilicity_ev	2.8157111338036884
OPENEYE_Name	4-[3-(2-pyridyl)-1~{H}-pyrazol-4-yl]quinoline
SMILES	c1ccc2c(c1)c(ccn2)c3c[nH]nc3c4ccccn4
Canonical_SMILES	c1ccc(nc1)c1n[nH]cc1c1ccnc2c1cccc2
InChI	1/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)/f/h20H
InChI_3D	1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,13,12,14,15,16,17,19,18,21,20/F:m/rA:33nCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4;s8;;d5;d8s12;d11s13;d6s12;d7;s14s16;d10s15;d9s16;d17;s11s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;/rC:;0,1.0089,0;6.046,-2.9156,0;6.2634,-1.9395,0;.8707,-.4993,0;.8707,1.5185,0;5.0937,-3.2209,0;3.4805,-.0073,0;5.521,-1.2618,0;3.4848,1.0014,0;1.7814,-2.8405,0;1.7371,0,0;2.6039,-.5053,0;2.5941,-2.2553,0;1.7414,1.0089,0;4.3513,-2.5432,0;3.399,-2.8486,0;2.6125,1.5125,0;4.5611,-1.5602,0;3.0891,-3.7997,0;2.0845,-3.7951,0;-.4326,-.2506,0;-.4338,1.2576,0;6.4153,-3.2527,0;6.7402,-1.7889,0;.8712,-.9993,0;.8707,2.0185,0;4.9871,-3.7094,0;3.9121,-.2597,0;5.6297,-.7738,0;3.9191,1.2491,0;1.3067,-2.6834,0;1.7884,-4.1979,0;
Duplicates	DB03921_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03921_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03921_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03921_t0.sdf