CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193375_p0_t0 (2535864)

Formula C₂₀H₂₆N₄O₂

MW 354.45

InChIKey HDTDKNUBNOXBOS-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.5782

PSA 94.06

MR 100.205

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.35532

PM7_Total_Energy_ev -4142.81924

PM7_Electronic_Energy_ev -34963.62998

PM7_Dipole_Debye 4.83661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.45

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 357.77

PM7_COSMO_Volue_cubic_ang 425.17

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 9.45

PM7_Energy_Gap_ev 8.717

PM7_Global_Hardness_ev 4.3585

PM7_Global_Softness_ev 0.22943673282092464

PM7_Chemical_Potential_ev -5.0915

PM7_Electronigativity_ev 5.0915

PM7_Back_Donation_Energy_ev -1.089625

PM7_Electrophilicity_ev 2.973886916370311

OPENEYE_Name 5-[5-[[(2-methyl-2-adamantyl)amino]methyl]-4~{H}-1,2,4-triazol-3-yl]benzene-1,3-diol

SMILES c1c(cc(cc1O)O)c2nnc([nH]2)CNC3(C4CC5CC(C4)CC3C5)C

Canonical_SMILES C[C@]1(NCc2nnc([nH]2)c2cc(O)cc(c2)O)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3

InChI 1/C20H26N4O2/c1-20(14-3-11-2-12(5-14)6-15(20)4-11)21-10-18-22-19(24-23-18)13-7-16(25)9-17(26)8-13/h7-9,11-12,14-15,21,25-26H,2-6,10H2,1H3,(H,22,23,24)/f/h22H

InChI_3D 1S/C20H26N4O2/c1-20(14-3-11-2-12(5-14)6-15(20)4-11)21-10-18-22-19(24-23-18)13-7-16(25)9-17(26)8-13/h7-9,11-12,14-15,21,25-26H,2-6,10H2,1H3,(H,22,23,24)/t11-,12+,14-,15+,20-

AuxInfo 1/1/N:19,9,10,11,12,13,1,2,3,20,14,15,4,16,17,5,6,8,7,18,24,23,22,21,25,26/E:(3,4,5,6)(7,8)(11,12)(14,15)(16,17)(25,26)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;;;;;s9s10s11;s9s12s13;s10s12;s11s13;s16s17;s18;s8;d7;d8s21;s7s8;s18s20;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s23;s24;s25;s26;/rC:.1803,-1.7234,0;1.5868,-.7073,0;1.7635,-2.4333,0;.5868,-.8097,0;.7636,-2.5357,0;2.1802,-1.5186,0;;-1.308,.9518,0;-6.2915,5.2633,0;-5.6891,3.2939,0;-4.5941,4.7463,0;-5.16,3.7705,0;-4.163,5.1323,0;-5.6532,4.3631,0;-5.1555,4.7705,0;-4.596,2.923,0;-3.5278,4.3473,0;-3.5749,3.2807,0;-1.8309,3.4255,0;-2.2592,1.2604,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-3.2104,1.5691,0;.3531,-3.4476,0;3.175,-1.4167,0;-.3171,-1.7743,0;1.79,-.2505,0;2.0552,-2.8394,0;-6.7728,5.1276,0;-6.2579,5.7621,0;-5.8027,2.8069,0;-6.1848,3.3594,0;-4.8909,5.1486,0;-4.2928,5.1454,0;-5.4654,3.3746,0;-5.6328,3.9329,0;-4.3849,5.5804,0;-3.7421,5.4022,0;-6.132,4.2193,0;-5.1406,5.2703,0;-4.5936,2.4231,0;-3.0528,4.5037,0;-1.8723,3.9237,0;-1.7895,2.9272,0;-1.3326,3.4668,0;-2.4135,.7848,0;-2.1049,1.736,0;-1.2959,-.4041,0;-3.5818,1.2343,0;.6453,-3.8533,0;3.3796,-.9605,0;

Duplicates CHEMBL5193375_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193375_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193375_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193375_p0_t0.sdf

Formula	C₂₀H₂₆N₄O₂
MW	354.45
InChIKey	HDTDKNUBNOXBOS-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.5782
PSA	94.06
MR	100.205
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.35532
PM7_Total_Energy_ev	-4142.81924
PM7_Electronic_Energy_ev	-34963.62998
PM7_Dipole_Debye	4.83661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.45
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	357.77
PM7_COSMO_Volue_cubic_ang	425.17
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	9.45
PM7_Energy_Gap_ev	8.717
PM7_Global_Hardness_ev	4.3585
PM7_Global_Softness_ev	0.22943673282092464
PM7_Chemical_Potential_ev	-5.0915
PM7_Electronigativity_ev	5.0915
PM7_Back_Donation_Energy_ev	-1.089625
PM7_Electrophilicity_ev	2.973886916370311
OPENEYE_Name	5-[5-[[(2-methyl-2-adamantyl)amino]methyl]-4~{H}-1,2,4-triazol-3-yl]benzene-1,3-diol
SMILES	c1c(cc(cc1O)O)c2nnc([nH]2)CNC3(C4CC5CC(C4)CC3C5)C
Canonical_SMILES	C[C@]1(NCc2nnc([nH]2)c2cc(O)cc(c2)O)[C@@H]2C[C@@H]3C[C@H]1C[C@H](C2)C3
InChI	1/C20H26N4O2/c1-20(14-3-11-2-12(5-14)6-15(20)4-11)21-10-18-22-19(24-23-18)13-7-16(25)9-17(26)8-13/h7-9,11-12,14-15,21,25-26H,2-6,10H2,1H3,(H,22,23,24)/f/h22H
InChI_3D	1S/C20H26N4O2/c1-20(14-3-11-2-12(5-14)6-15(20)4-11)21-10-18-22-19(24-23-18)13-7-16(25)9-17(26)8-13/h7-9,11-12,14-15,21,25-26H,2-6,10H2,1H3,(H,22,23,24)/t11-,12+,14-,15+,20-
AuxInfo	1/1/N:19,9,10,11,12,13,1,2,3,20,14,15,4,16,17,5,6,8,7,18,24,23,22,21,25,26/E:(3,4,5,6)(7,8)(11,12)(14,15)(16,17)(25,26)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;;;;;s9s10s11;s9s12s13;s10s12;s11s13;s16s17;s18;s8;d7;d8s21;s7s8;s18s20;s5;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s23;s24;s25;s26;/rC:.1803,-1.7234,0;1.5868,-.7073,0;1.7635,-2.4333,0;.5868,-.8097,0;.7636,-2.5357,0;2.1802,-1.5186,0;;-1.308,.9518,0;-6.2915,5.2633,0;-5.6891,3.2939,0;-4.5941,4.7463,0;-5.16,3.7705,0;-4.163,5.1323,0;-5.6532,4.3631,0;-5.1555,4.7705,0;-4.596,2.923,0;-3.5278,4.3473,0;-3.5749,3.2807,0;-1.8309,3.4255,0;-2.2592,1.2604,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-3.2104,1.5691,0;.3531,-3.4476,0;3.175,-1.4167,0;-.3171,-1.7743,0;1.79,-.2505,0;2.0552,-2.8394,0;-6.7728,5.1276,0;-6.2579,5.7621,0;-5.8027,2.8069,0;-6.1848,3.3594,0;-4.8909,5.1486,0;-4.2928,5.1454,0;-5.4654,3.3746,0;-5.6328,3.9329,0;-4.3849,5.5804,0;-3.7421,5.4022,0;-6.132,4.2193,0;-5.1406,5.2703,0;-4.5936,2.4231,0;-3.0528,4.5037,0;-1.8723,3.9237,0;-1.7895,2.9272,0;-1.3326,3.4668,0;-2.4135,.7848,0;-2.1049,1.736,0;-1.2959,-.4041,0;-3.5818,1.2343,0;.6453,-3.8533,0;3.3796,-.9605,0;
Duplicates	CHEMBL5193375_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193375_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193375_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193375_p0_t0.sdf