CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111097 (12045)

Formula C₁₈H₂₃N₅O₂

MW 341.41

InChIKey FVYPZFPTNJBJOG-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 5

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 3.27

logP 3.192

PSA 78.86

MR 94.874

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 51.71288

PM7_Total_Energy_ev -4039.69548

PM7_Electronic_Energy_ev -29917.85812

PM7_Dipole_Debye 5.14783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.208

PM7_LUMO_Energy_ev -0.586

PM7_COSMO_Area_square_ang 391.91

PM7_COSMO_Volue_cubic_ang 425.35

PM7_Electron_Affinity_ev 0.586

PM7_Ionization_Energy_ev 9.208

PM7_Energy_Gap_ev 8.622

PM7_Global_Hardness_ev 4.311

PM7_Global_Softness_ev 0.2319647413593134

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -1.07775

PM7_Electrophilicity_ev 2.781327882161911

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

SMILES c1c(cc(c(c1C)OCCCCc2cc(no2)C)C)c3nnn(n3)C

Canonical_SMILES Cc1noc(c1)CCCCOc1c(C)cc(cc1C)c1nnn(n1)C

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

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

AuxInfo 1/0/N:11,12,13,14,16,17,15,18,1,2,3,5,6,8,4,9,7,10,20,21,19,22,23,25,24/E:(1,2)(9,10)(12,13)/rA:48nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;s8;;s9;s15;s16;s17;d8;s10;d10;d20;s14s21s22;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:-5.7732,-.9595,0;-5.4118,-2.6564,0;;-6.0791,-1.9116,0;-4.7901,-.7501,0;-4.4287,-2.447,0;-4.1128,-1.4928,0;1.0015,0,0;-.3065,.9518,0;-7.0572,-2.1199,0;-4.4843,.202,0;-3.7614,-3.1919,0;1.5883,-.8097,0;-9.5827,-1.5473,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-2.5175,.6179,0;-2.8261,-.3333,0;1.3133,.9518,0;-7.4607,-3.0349,0;-7.7988,-1.4485,0;-8.4568,-2.9311,0;-8.6682,-1.952,0;.5008,1.5426,0;-3.1347,-1.2845,0;-6.1085,-.5886,0;-5.5668,-3.1318,0;-.2944,-.4041,0;-4.9603,.3549,0;-4.0082,.0491,0;-4.3314,.678,0;-3.389,-2.8583,0;-4.1338,-3.5255,0;-3.4278,-3.5643,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-9.3804,-1.0901,0;-9.785,-2.0046,0;-10.0399,-1.345,0;-1.412,.7848,0;-1.1034,1.736,0;-2.6845,1.7234,0;-2.0546,2.0446,0;-2.0419,.4636,0;-2.9931,.7722,0;-2.3505,-.4876,0;-3.3017,-.179,0;

Duplicates CHEMBL111097

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111097.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111097.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111097.sdf

Formula	C₁₈H₂₃N₅O₂
MW	341.41
InChIKey	FVYPZFPTNJBJOG-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	5
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	3.27
logP	3.192
PSA	78.86
MR	94.874
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	51.71288
PM7_Total_Energy_ev	-4039.69548
PM7_Electronic_Energy_ev	-29917.85812
PM7_Dipole_Debye	5.14783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.208
PM7_LUMO_Energy_ev	-0.586
PM7_COSMO_Area_square_ang	391.91
PM7_COSMO_Volue_cubic_ang	425.35
PM7_Electron_Affinity_ev	0.586
PM7_Ionization_Energy_ev	9.208
PM7_Energy_Gap_ev	8.622
PM7_Global_Hardness_ev	4.311
PM7_Global_Softness_ev	0.2319647413593134
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-1.07775
PM7_Electrophilicity_ev	2.781327882161911
OPENEYE_Name	5-[4-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]butyl]-3-methyl-isoxazole
SMILES	c1c(cc(c(c1C)OCCCCc2cc(no2)C)C)c3nnn(n3)C
Canonical_SMILES	Cc1noc(c1)CCCCOc1c(C)cc(cc1C)c1nnn(n1)C
InChI	1/C18H23N5O2/c1-12-9-15(18-19-22-23(4)20-18)10-13(2)17(12)24-8-6-5-7-16-11-14(3)21-25-16/h9-11H,5-8H2,1-4H3
InChI_3D	1S/C18H23N5O2/c1-12-9-15(18-19-22-23(4)20-18)10-13(2)17(12)24-8-6-5-7-16-11-14(3)21-25-16/h9-11H,5-8H2,1-4H3
AuxInfo	1/0/N:11,12,13,14,16,17,15,18,1,2,3,5,6,8,4,9,7,10,20,21,19,22,23,25,24/E:(1,2)(9,10)(12,13)/rA:48nCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;s8;;s9;s15;s16;s17;d8;s10;d10;d20;s14s21s22;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:-5.7732,-.9595,0;-5.4118,-2.6564,0;;-6.0791,-1.9116,0;-4.7901,-.7501,0;-4.4287,-2.447,0;-4.1128,-1.4928,0;1.0015,0,0;-.3065,.9518,0;-7.0572,-2.1199,0;-4.4843,.202,0;-3.7614,-3.1919,0;1.5883,-.8097,0;-9.5827,-1.5473,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-2.5175,.6179,0;-2.8261,-.3333,0;1.3133,.9518,0;-7.4607,-3.0349,0;-7.7988,-1.4485,0;-8.4568,-2.9311,0;-8.6682,-1.952,0;.5008,1.5426,0;-3.1347,-1.2845,0;-6.1085,-.5886,0;-5.5668,-3.1318,0;-.2944,-.4041,0;-4.9603,.3549,0;-4.0082,.0491,0;-4.3314,.678,0;-3.389,-2.8583,0;-4.1338,-3.5255,0;-3.4278,-3.5643,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-9.3804,-1.0901,0;-9.785,-2.0046,0;-10.0399,-1.345,0;-1.412,.7848,0;-1.1034,1.736,0;-2.6845,1.7234,0;-2.0546,2.0446,0;-2.0419,.4636,0;-2.9931,.7722,0;-2.3505,-.4876,0;-3.3017,-.179,0;
Duplicates	CHEMBL111097
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111097.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111097.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111097.sdf