CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193375_p0_t1 (2535865)

Formula C₂₀H₂₇N₄O₂

MW 355.46

InChIKey HDTDKNUBNOXBOS-JIKZXNPSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.56

logP 2.1611

PSA 98.64

MR 101.463

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 110.12879

PM7_Total_Energy_ev -4149.96161

PM7_Electronic_Energy_ev -35388.94059

PM7_Dipole_Debye 13.16501

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.459

PM7_LUMO_Energy_ev -3.697

PM7_COSMO_Area_square_ang 361.35

PM7_COSMO_Volue_cubic_ang 425.23

PM7_Electron_Affinity_ev 3.697

PM7_Ionization_Energy_ev 11.459

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -7.578

PM7_Electronigativity_ev 7.578

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 7.398361762432363

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

SMILES c1c(cc(cc1O)O)c2nc([nH]n2)C[NH2+]C3(C4CC5CC(C4)CC3C5)C

Canonical_SMILES C[C@]1([NH2+]Cc2[nH]nc(n2)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)/p+1/fC20H27N4O2/h21,23H/q+1

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)/p+1/t11-,12+,14-,15+,20-

AuxInfo 1/1/N:19,9,10,11,12,13,1,2,3,20,14,15,4,16,17,5,6,8,7,18,24,21,23,22,25,26/E:(3,4,5,6)(7,8)(11,12)(14,15)(16,17)(25,26)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;;;;;s9s10s11;s9s12s13;s10s12;s11s13;s16s17;s18;s8;s7d8;d7;s8s22;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;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;-7.9502,.7478,0;-5.9435,.2848,0;-6.6538,1.9594,0;-6.0917,.9814,0;-6.7726,2.5257,0;-6.8514,.8505,0;-6.9555,1.4852,0;-5.0758,1.046,0;-5.7751,2.6833,0;-4.8749,2.1091,0;-4.1283,3.6919,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-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;-8.0734,.2632,0;-8.3655,1.0263,0;-5.5786,-.057,0;-6.248,-.1117,0;-7.1506,1.9034,0;-6.8488,2.4198,0;-5.9016,.5189,0;-6.4688,.6531,0;-7.2715,2.5575,0;-6.7958,3.0251,0;-6.9664,.3639,0;-7.3808,1.748,0;-4.6416,.7982,0;-5.673,3.1728,0;-4.5805,3.9052,0;-3.6761,3.4786,0;-3.915,4.1441,0;-2.4135,.7848,0;-2.1049,1.736,0;-.5015,2.0426,0;-3.3647,1.0935,0;-3.0561,2.0446,0;.6453,-3.8533,0;3.3796,-.9605,0;

Duplicates CHEMBL5193375_p0_t1;CHEMBL5193375_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193375_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193375_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193375_p0_t1.sdf

Formula	C₂₀H₂₇N₄O₂
MW	355.46
InChIKey	HDTDKNUBNOXBOS-JIKZXNPSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.56
logP	2.1611
PSA	98.64
MR	101.463
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	110.12879
PM7_Total_Energy_ev	-4149.96161
PM7_Electronic_Energy_ev	-35388.94059
PM7_Dipole_Debye	13.16501
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.459
PM7_LUMO_Energy_ev	-3.697
PM7_COSMO_Area_square_ang	361.35
PM7_COSMO_Volue_cubic_ang	425.23
PM7_Electron_Affinity_ev	3.697
PM7_Ionization_Energy_ev	11.459
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-7.578
PM7_Electronigativity_ev	7.578
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	7.398361762432363
OPENEYE_Name	[3-(3,5-dihydroxyphenyl)-1~{H}-1,2,4-triazol-5-yl]methyl-(2-methyl-2-adamantyl)ammonium
SMILES	c1c(cc(cc1O)O)c2nc([nH]n2)C[NH2+]C3(C4CC5CC(C4)CC3C5)C
Canonical_SMILES	C[C@]1([NH2+]Cc2[nH]nc(n2)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)/p+1/fC20H27N4O2/h21,23H/q+1
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)/p+1/t11-,12+,14-,15+,20-
AuxInfo	1/1/N:19,9,10,11,12,13,1,2,3,20,14,15,4,16,17,5,6,8,7,18,24,21,23,22,25,26/E:(3,4,5,6)(7,8)(11,12)(14,15)(16,17)(25,26)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s4;;;;;;;s9s10s11;s9s12s13;s10s12;s11s13;s16s17;s18;s8;s7d8;d7;s8s22;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;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;-7.9502,.7478,0;-5.9435,.2848,0;-6.6538,1.9594,0;-6.0917,.9814,0;-6.7726,2.5257,0;-6.8514,.8505,0;-6.9555,1.4852,0;-5.0758,1.046,0;-5.7751,2.6833,0;-4.8749,2.1091,0;-4.1283,3.6919,0;-2.2592,1.2604,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-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;-8.0734,.2632,0;-8.3655,1.0263,0;-5.5786,-.057,0;-6.248,-.1117,0;-7.1506,1.9034,0;-6.8488,2.4198,0;-5.9016,.5189,0;-6.4688,.6531,0;-7.2715,2.5575,0;-6.7958,3.0251,0;-6.9664,.3639,0;-7.3808,1.748,0;-4.6416,.7982,0;-5.673,3.1728,0;-4.5805,3.9052,0;-3.6761,3.4786,0;-3.915,4.1441,0;-2.4135,.7848,0;-2.1049,1.736,0;-.5015,2.0426,0;-3.3647,1.0935,0;-3.0561,2.0446,0;.6453,-3.8533,0;3.3796,-.9605,0;
Duplicates	CHEMBL5193375_p0_t1;CHEMBL5193375_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193375_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193375_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193375_p0_t1.sdf