CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109398 (10090)

Formula C₁₇H₂₁N₅O₃

MW 343.38

InChIKey PSINSHFNSBFORR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 1.9858

PSA 99.09

MR 91.2288

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.17355

PM7_Total_Energy_ev -4184.64756

PM7_Electronic_Energy_ev -30220.64452

PM7_Dipole_Debye 2.19645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -0.611

PM7_COSMO_Area_square_ang 381.95

PM7_COSMO_Volue_cubic_ang 412.77

PM7_Electron_Affinity_ev 0.611

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.625

PM7_Global_Hardness_ev 4.3125

PM7_Global_Softness_ev 0.2318840579710145

PM7_Chemical_Potential_ev -4.9235

PM7_Electronigativity_ev 4.9235

PM7_Back_Donation_Energy_ev -1.078125

PM7_Electrophilicity_ev 2.8105335942028984

OPENEYE_Name [5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]isoxazol-3-yl]methanol

SMILES c1c(cc(c(c1C)OCCCc2cc(no2)CO)C)c3nnn(n3)C

Canonical_SMILES OCc1noc(c1)CCCOc1c(C)cc(cc1C)c1nnn(n1)C

InChI 1/C17H21N5O3/c1-11-7-13(17-18-21-22(3)19-17)8-12(2)16(11)24-6-4-5-15-9-14(10-23)20-25-15/h7-9,23H,4-6,10H2,1-3H3

InChI_3D 1S/C17H21N5O3/c1-11-7-13(17-18-21-22(3)19-17)8-12(2)16(11)24-6-4-5-15-9-14(10-23)20-25-15/h7-9,23H,4-6,10H2,1-3H3

AuxInfo 1/0/N:11,12,13,16,15,17,1,2,3,14,5,6,4,8,9,7,10,19,20,18,21,22,24,25,23/E:(1,2)(7,8)(11,12)/rA:46nCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;;s8;s9;s15;s16;d8;s10;d10;d19;s13s20s21;s9s18;s14;s7s17;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;/rC:-4.822,-1.2681,0;-4.4606,-2.9651,0;;-5.1279,-2.2202,0;-3.8389,-1.0587,0;-3.4775,-2.7557,0;-3.1616,-1.8014,0;1.0015,0,0;-.3065,.9518,0;-6.106,-2.4285,0;-3.5331,-.1066,0;-2.8102,-3.5005,0;-8.6315,-1.8559,0;1.5883,-.8097,0;-1.2577,1.2604,0;-1.5663,.3092,0;-1.8749,-.6419,0;1.3133,.9518,0;-6.5095,-3.3435,0;-6.8477,-1.7571,0;-7.5056,-3.2397,0;-7.7171,-2.2606,0;.5008,1.5426,0;2.1751,-1.6195,0;-2.1836,-1.5931,0;-5.1573,-.8972,0;-4.6156,-3.4404,0;-.2944,-.4041,0;-4.0091,.0463,0;-3.057,-.2596,0;-3.3802,.3694,0;-2.4378,-3.1669,0;-3.1827,-3.8341,0;-2.4766,-3.8729,0;-8.4292,-1.3987,0;-8.8338,-2.3132,0;-9.0888,-1.6536,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.7333,1.4147,0;-1.1034,1.736,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.3993,-.7963,0;-2.3505,-.4876,0;2.6724,-1.5678,0;

Duplicates CHEMBL109398

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109398.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109398.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109398.sdf

Formula	C₁₇H₂₁N₅O₃
MW	343.38
InChIKey	PSINSHFNSBFORR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	1.9858
PSA	99.09
MR	91.2288
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.17355
PM7_Total_Energy_ev	-4184.64756
PM7_Electronic_Energy_ev	-30220.64452
PM7_Dipole_Debye	2.19645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-0.611
PM7_COSMO_Area_square_ang	381.95
PM7_COSMO_Volue_cubic_ang	412.77
PM7_Electron_Affinity_ev	0.611
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.625
PM7_Global_Hardness_ev	4.3125
PM7_Global_Softness_ev	0.2318840579710145
PM7_Chemical_Potential_ev	-4.9235
PM7_Electronigativity_ev	4.9235
PM7_Back_Donation_Energy_ev	-1.078125
PM7_Electrophilicity_ev	2.8105335942028984
OPENEYE_Name	[5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]isoxazol-3-yl]methanol
SMILES	c1c(cc(c(c1C)OCCCc2cc(no2)CO)C)c3nnn(n3)C
Canonical_SMILES	OCc1noc(c1)CCCOc1c(C)cc(cc1C)c1nnn(n1)C
InChI	1/C17H21N5O3/c1-11-7-13(17-18-21-22(3)19-17)8-12(2)16(11)24-6-4-5-15-9-14(10-23)20-25-15/h7-9,23H,4-6,10H2,1-3H3
InChI_3D	1S/C17H21N5O3/c1-11-7-13(17-18-21-22(3)19-17)8-12(2)16(11)24-6-4-5-15-9-14(10-23)20-25-15/h7-9,23H,4-6,10H2,1-3H3
AuxInfo	1/0/N:11,12,13,16,15,17,1,2,3,14,5,6,4,8,9,7,10,19,20,18,21,22,24,25,23/E:(1,2)(7,8)(11,12)/rA:46nCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;;s8;s9;s15;s16;d8;s10;d10;d19;s13s20s21;s9s18;s14;s7s17;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s24;/rC:-4.822,-1.2681,0;-4.4606,-2.9651,0;;-5.1279,-2.2202,0;-3.8389,-1.0587,0;-3.4775,-2.7557,0;-3.1616,-1.8014,0;1.0015,0,0;-.3065,.9518,0;-6.106,-2.4285,0;-3.5331,-.1066,0;-2.8102,-3.5005,0;-8.6315,-1.8559,0;1.5883,-.8097,0;-1.2577,1.2604,0;-1.5663,.3092,0;-1.8749,-.6419,0;1.3133,.9518,0;-6.5095,-3.3435,0;-6.8477,-1.7571,0;-7.5056,-3.2397,0;-7.7171,-2.2606,0;.5008,1.5426,0;2.1751,-1.6195,0;-2.1836,-1.5931,0;-5.1573,-.8972,0;-4.6156,-3.4404,0;-.2944,-.4041,0;-4.0091,.0463,0;-3.057,-.2596,0;-3.3802,.3694,0;-2.4378,-3.1669,0;-3.1827,-3.8341,0;-2.4766,-3.8729,0;-8.4292,-1.3987,0;-8.8338,-2.3132,0;-9.0888,-1.6536,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.7333,1.4147,0;-1.1034,1.736,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.3993,-.7963,0;-2.3505,-.4876,0;2.6724,-1.5678,0;
Duplicates	CHEMBL109398
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109398.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109398.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109398.sdf