CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111115 (12070)

Formula C₁₈H₂₃N₅O₂

MW 341.41

InChIKey VFNRSPHINMTGLB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.2848

PSA 78.86

MR 94.874

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.3379

PM7_Total_Energy_ev -4039.74522

PM7_Electronic_Energy_ev -30163.01956

PM7_Dipole_Debye 2.57651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -0.587

PM7_COSMO_Area_square_ang 390.76

PM7_COSMO_Volue_cubic_ang 423.36

PM7_Electron_Affinity_ev 0.587

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.7839361381548446

OPENEYE_Name 5-[3-[4-(2-ethyltetrazol-5-yl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole

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

Canonical_SMILES CCn1nnc(n1)c1cc(C)c(c(c1)C)OCCCc1onc(c1)C

InChI 1/C18H23N5O2/c1-5-23-20-18(19-22-23)15-9-12(2)17(13(3)10-15)24-8-6-7-16-11-14(4)21-25-16/h9-11H,5-8H2,1-4H3

InChI_3D 1S/C18H23N5O2/c1-5-23-20-18(19-22-23)15-9-12(2)17(13(3)10-15)24-8-6-7-16-11-14(4)21-25-16/h9-11H,5-8H2,1-4H3

AuxInfo 1/0/N:14,11,12,13,17,16,15,18,1,2,3,5,6,8,4,9,7,10,20,21,19,22,23,25,24/E:(2,3)(9,10)(12,13)/rA:48nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;s8;;s9;s15;s14;s16;d8;s10;d10;d20;s17s21s22;s9s19;s7s18;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/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;1.5883,-.8097,0;-9.546,-1.4513,0;-1.2577,1.2604,0;-1.5663,.3092,0;-8.6315,-1.8559,0;-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;-2.1836,-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;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-9.3437,-.9941,0;-9.7483,-1.9085,0;-10.0032,-1.249,0;-1.7333,1.4147,0;-1.1034,1.736,0;-1.0907,.1549,0;-2.0419,.4636,0;-8.8338,-2.3132,0;-8.4292,-1.3987,0;-1.3993,-.7963,0;-2.3505,-.4876,0;

Duplicates CHEMBL111115

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111115.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111115.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111115.sdf

Formula	C₁₈H₂₃N₅O₂
MW	341.41
InChIKey	VFNRSPHINMTGLB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.2848
PSA	78.86
MR	94.874
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.3379
PM7_Total_Energy_ev	-4039.74522
PM7_Electronic_Energy_ev	-30163.01956
PM7_Dipole_Debye	2.57651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-0.587
PM7_COSMO_Area_square_ang	390.76
PM7_COSMO_Volue_cubic_ang	423.36
PM7_Electron_Affinity_ev	0.587
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.7839361381548446
OPENEYE_Name	5-[3-[4-(2-ethyltetrazol-5-yl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole
SMILES	c1c(cc(c(c1C)OCCCc2cc(no2)C)C)c3nnn(n3)CC
Canonical_SMILES	CCn1nnc(n1)c1cc(C)c(c(c1)C)OCCCc1onc(c1)C
InChI	1/C18H23N5O2/c1-5-23-20-18(19-22-23)15-9-12(2)17(13(3)10-15)24-8-6-7-16-11-14(4)21-25-16/h9-11H,5-8H2,1-4H3
InChI_3D	1S/C18H23N5O2/c1-5-23-20-18(19-22-23)15-9-12(2)17(13(3)10-15)24-8-6-7-16-11-14(4)21-25-16/h9-11H,5-8H2,1-4H3
AuxInfo	1/0/N:14,11,12,13,17,16,15,18,1,2,3,5,6,8,4,9,7,10,20,21,19,22,23,25,24/E:(2,3)(9,10)(12,13)/rA:48nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;s8;;s9;s15;s14;s16;d8;s10;d10;d20;s17s21s22;s9s19;s7s18;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/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;1.5883,-.8097,0;-9.546,-1.4513,0;-1.2577,1.2604,0;-1.5663,.3092,0;-8.6315,-1.8559,0;-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;-2.1836,-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;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-9.3437,-.9941,0;-9.7483,-1.9085,0;-10.0032,-1.249,0;-1.7333,1.4147,0;-1.1034,1.736,0;-1.0907,.1549,0;-2.0419,.4636,0;-8.8338,-2.3132,0;-8.4292,-1.3987,0;-1.3993,-.7963,0;-2.3505,-.4876,0;
Duplicates	CHEMBL111115
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111115.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111115.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111115.sdf