CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07020_t1 (6363)

Formula C₂₀H₁₄N₆O₂

MW 370.37

InChIKey LMDMJDCLPIVGQD-NKDUXHERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 3.9333

PSA 112.49

MR 103.387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.77062

PM7_Total_Energy_ev -4349.82905

PM7_Electronic_Energy_ev -33031.34023

PM7_Dipole_Debye 2.45584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -1.119

PM7_COSMO_Area_square_ang 377.88

PM7_COSMO_Volue_cubic_ang 411.19

PM7_Electron_Affinity_ev 1.119

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 7.802

PM7_Global_Hardness_ev 3.901

PM7_Global_Softness_ev 0.2563445270443476

PM7_Chemical_Potential_ev -5.02

PM7_Electronigativity_ev 5.02

PM7_Back_Donation_Energy_ev -0.97525

PM7_Electrophilicity_ev 3.2299923096641887

OPENEYE_Name ~{N}-[3-[5-(1~{H}-1,2,4-triazol-5-yl)-1~{H}-indazol-3-yl]phenyl]furan-2-carboxamide

SMILES c1cc(cc(c1)NC(=O)c2ccco2)c3c4cc(ccc4[nH]n3)c5ncn[nH]5

Canonical_SMILES O=C(c1ccco1)Nc1cccc(c1)c1n[nH]c2c1cc(cc2)c1ncn[nH]1

InChI 1/C20H14N6O2/c27-20(17-5-2-8-28-17)23-14-4-1-3-12(9-14)18-15-10-13(19-21-11-22-26-19)6-7-16(15)24-25-18/h1-11H,(H,23,27)(H,24,25)(H,21,22,26)/f/h23-24,26H

InChI_3D 1S/C20H14N6O2/c27-20(17-5-2-8-28-17)23-14-4-1-3-12(9-14)18-15-10-13(19-21-11-22-26-19)6-7-16(15)24-25-18/h1-11H,(H,23,27)(H,24,25)(H,21,22,26)

AuxInfo 1/1/N:1,2,3,6,7,4,5,10,9,8,11,14,13,16,12,15,18,17,19,20,21,24,26,25,22,23,27,28/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:;d1;;d4;s1;s2;;;d2;;s8;s4d8;s3d9;s5d12;d6s9;s12s14;d7;s13;s18;s11d19;d17;s19;d11s23;s15s22;s16s20;d20;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s25;s26;/rC:4.2938,-2.4228,0;.9544,-6.8905,0;3.9806,-1.4731,0;0,1.0058,0;.868,1.5137,0;3.6222,-3.1708,0;1.8203,-6.3873,0;.868,-.4979,0;2.3312,-2.0116,0;.2112,-6.2216,0;-2.4475,-.8379,0;1.736,-.0013,0;;3.0028,-1.2637,0;1.736,1.0058,0;2.6375,-2.969,0;2.6938,-.3126,0;1.6117,-5.4077,0;-.8653,-.5012,0;2.2798,-4.6637,0;-1.7781,-.093,0;3.2858,.5022,0;-.9655,-1.4966,0;-1.948,-1.706,0;2.6938,1.3168,0;1.9694,-3.713,0;3.2582,-4.8702,0;.6124,-5.3052,0;4.7831,-2.5254,0;.9029,-7.3879,0;4.3147,-1.101,0;-.4337,1.2545,0;.868,2.0137,0;3.7788,-3.6456,0;2.2774,-6.59,0;.8677,-.9979,0;1.8423,-1.9069,0;-.2776,-6.3271,0;-2.9448,-.7856,0;-.5931,-1.8302,0;2.8483,1.7923,0;1.4802,-3.6098,0;

Duplicates DB07020_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07020_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07020_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07020_t1.sdf

Formula	C₂₀H₁₄N₆O₂
MW	370.37
InChIKey	LMDMJDCLPIVGQD-NKDUXHERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	3.9333
PSA	112.49
MR	103.387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.77062
PM7_Total_Energy_ev	-4349.82905
PM7_Electronic_Energy_ev	-33031.34023
PM7_Dipole_Debye	2.45584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-1.119
PM7_COSMO_Area_square_ang	377.88
PM7_COSMO_Volue_cubic_ang	411.19
PM7_Electron_Affinity_ev	1.119
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	7.802
PM7_Global_Hardness_ev	3.901
PM7_Global_Softness_ev	0.2563445270443476
PM7_Chemical_Potential_ev	-5.02
PM7_Electronigativity_ev	5.02
PM7_Back_Donation_Energy_ev	-0.97525
PM7_Electrophilicity_ev	3.2299923096641887
OPENEYE_Name	~{N}-[3-[5-(1~{H}-1,2,4-triazol-5-yl)-1~{H}-indazol-3-yl]phenyl]furan-2-carboxamide
SMILES	c1cc(cc(c1)NC(=O)c2ccco2)c3c4cc(ccc4[nH]n3)c5ncn[nH]5
Canonical_SMILES	O=C(c1ccco1)Nc1cccc(c1)c1n[nH]c2c1cc(cc2)c1ncn[nH]1
InChI	1/C20H14N6O2/c27-20(17-5-2-8-28-17)23-14-4-1-3-12(9-14)18-15-10-13(19-21-11-22-26-19)6-7-16(15)24-25-18/h1-11H,(H,23,27)(H,24,25)(H,21,22,26)/f/h23-24,26H
InChI_3D	1S/C20H14N6O2/c27-20(17-5-2-8-28-17)23-14-4-1-3-12(9-14)18-15-10-13(19-21-11-22-26-19)6-7-16(15)24-25-18/h1-11H,(H,23,27)(H,24,25)(H,21,22,26)
AuxInfo	1/1/N:1,2,3,6,7,4,5,10,9,8,11,14,13,16,12,15,18,17,19,20,21,24,26,25,22,23,27,28/F:m/rA:42nCCCCCCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHH/rB:;d1;;d4;s1;s2;;;d2;;s8;s4d8;s3d9;s5d12;d6s9;s12s14;d7;s13;s18;s11d19;d17;s19;d11s23;s15s22;s16s20;d20;s10s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s25;s26;/rC:4.2938,-2.4228,0;.9544,-6.8905,0;3.9806,-1.4731,0;0,1.0058,0;.868,1.5137,0;3.6222,-3.1708,0;1.8203,-6.3873,0;.868,-.4979,0;2.3312,-2.0116,0;.2112,-6.2216,0;-2.4475,-.8379,0;1.736,-.0013,0;;3.0028,-1.2637,0;1.736,1.0058,0;2.6375,-2.969,0;2.6938,-.3126,0;1.6117,-5.4077,0;-.8653,-.5012,0;2.2798,-4.6637,0;-1.7781,-.093,0;3.2858,.5022,0;-.9655,-1.4966,0;-1.948,-1.706,0;2.6938,1.3168,0;1.9694,-3.713,0;3.2582,-4.8702,0;.6124,-5.3052,0;4.7831,-2.5254,0;.9029,-7.3879,0;4.3147,-1.101,0;-.4337,1.2545,0;.868,2.0137,0;3.7788,-3.6456,0;2.2774,-6.59,0;.8677,-.9979,0;1.8423,-1.9069,0;-.2776,-6.3271,0;-2.9448,-.7856,0;-.5931,-1.8302,0;2.8483,1.7923,0;1.4802,-3.6098,0;
Duplicates	DB07020_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07020_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07020_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07020_t1.sdf