CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109519 (10229)

Formula C₁₈H₂₃N₅O₃

MW 357.41

InChIKey NQHNWRGMLHHVDO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 2.8922

PSA 88.09

MR 96.4

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.56548

PM7_Total_Energy_ev -4334.28499

PM7_Electronic_Energy_ev -32116.33507

PM7_Dipole_Debye 2.85979

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -0.641

PM7_COSMO_Area_square_ang 401.88

PM7_COSMO_Volue_cubic_ang 433.51

PM7_Electron_Affinity_ev 0.641

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.9555

PM7_Electronigativity_ev 4.9555

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.8458662938926875

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

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

Canonical_SMILES CCOc1noc(c1)CCCOc1c(C)cc(cc1C)c1nnn(n1)C

InChI 1/C18H23N5O3/c1-5-24-16-11-15(26-21-16)7-6-8-25-17-12(2)9-14(10-13(17)3)18-19-22-23(4)20-18/h9-11H,5-8H2,1-4H3

InChI_3D 1S/C18H23N5O3/c1-5-24-16-11-15(26-21-16)7-6-8-25-17-12(2)9-14(10-13(17)3)18-19-22-23(4)20-18/h9-11H,5-8H2,1-4H3

AuxInfo 1/0/N:13,11,12,14,17,16,15,18,1,2,3,5,6,4,8,9,7,10,20,21,19,22,23,26,25,24/E:(2,3)(9,10)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;d3;s3;s4;s5;s6;;;s8;s15;s13;s16;d9;s10;d10;d20;s14s21s22;s8s19;s7s18;s9s17;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-5.6394,5.1969,0;-3.9425,5.5583,0;;-4.8946,5.8642,0;-5.43,4.2138,0;-3.7331,4.5752,0;-4.4758,3.8979,0;-.3065,.9518,0;1.0015,0,0;-5.1029,6.8423,0;-6.1749,3.5465,0;-2.781,4.2694,0;.7726,-2.6358,0;-4.5303,9.3678,0;-1.2577,1.2604,0;-2.2089,1.5691,0;1.1805,-1.7228,0;-3.1601,1.8777,0;1.3133,.9518,0;-6.0179,7.2458,0;-4.4315,7.584,0;-5.914,8.2419,0;-4.9349,8.4533,0;.5008,1.5426,0;-4.1112,2.1863,0;1.5883,-.8097,0;-6.1148,5.3519,0;-3.5715,5.8936,0;-.2944,-.4041,0;-6.5085,3.9189,0;-5.8412,3.1741,0;-6.5473,3.2129,0;-2.9339,3.7933,0;-2.6281,4.7454,0;-2.3049,4.1165,0;1.2292,-2.8398,0;.3161,-2.4319,0;.5687,-3.0924,0;-4.0731,9.1655,0;-4.9875,9.5701,0;-4.328,9.825,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;1.637,-1.9267,0;.7239,-1.5189,0;-3.3144,1.4021,0;-3.0057,2.3533,0;

Duplicates CHEMBL109519

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109519.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109519.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109519.sdf

Formula	C₁₈H₂₃N₅O₃
MW	357.41
InChIKey	NQHNWRGMLHHVDO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	2.8922
PSA	88.09
MR	96.4
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.56548
PM7_Total_Energy_ev	-4334.28499
PM7_Electronic_Energy_ev	-32116.33507
PM7_Dipole_Debye	2.85979
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-0.641
PM7_COSMO_Area_square_ang	401.88
PM7_COSMO_Volue_cubic_ang	433.51
PM7_Electron_Affinity_ev	0.641
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.9555
PM7_Electronigativity_ev	4.9555
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.8458662938926875
OPENEYE_Name	5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-3-ethoxy-isoxazole
SMILES	c1c(cc(c(c1C)OCCCc2cc(no2)OCC)C)c3nnn(n3)C
Canonical_SMILES	CCOc1noc(c1)CCCOc1c(C)cc(cc1C)c1nnn(n1)C
InChI	1/C18H23N5O3/c1-5-24-16-11-15(26-21-16)7-6-8-25-17-12(2)9-14(10-13(17)3)18-19-22-23(4)20-18/h9-11H,5-8H2,1-4H3
InChI_3D	1S/C18H23N5O3/c1-5-24-16-11-15(26-21-16)7-6-8-25-17-12(2)9-14(10-13(17)3)18-19-22-23(4)20-18/h9-11H,5-8H2,1-4H3
AuxInfo	1/0/N:13,11,12,14,17,16,15,18,1,2,3,5,6,4,8,9,7,10,20,21,19,22,23,26,25,24/E:(2,3)(9,10)(12,13)/rA:49nCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;d3;s3;s4;s5;s6;;;s8;s15;s13;s16;d9;s10;d10;d20;s14s21s22;s8s19;s7s18;s9s17;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:-5.6394,5.1969,0;-3.9425,5.5583,0;;-4.8946,5.8642,0;-5.43,4.2138,0;-3.7331,4.5752,0;-4.4758,3.8979,0;-.3065,.9518,0;1.0015,0,0;-5.1029,6.8423,0;-6.1749,3.5465,0;-2.781,4.2694,0;.7726,-2.6358,0;-4.5303,9.3678,0;-1.2577,1.2604,0;-2.2089,1.5691,0;1.1805,-1.7228,0;-3.1601,1.8777,0;1.3133,.9518,0;-6.0179,7.2458,0;-4.4315,7.584,0;-5.914,8.2419,0;-4.9349,8.4533,0;.5008,1.5426,0;-4.1112,2.1863,0;1.5883,-.8097,0;-6.1148,5.3519,0;-3.5715,5.8936,0;-.2944,-.4041,0;-6.5085,3.9189,0;-5.8412,3.1741,0;-6.5473,3.2129,0;-2.9339,3.7933,0;-2.6281,4.7454,0;-2.3049,4.1165,0;1.2292,-2.8398,0;.3161,-2.4319,0;.5687,-3.0924,0;-4.0731,9.1655,0;-4.9875,9.5701,0;-4.328,9.825,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;1.637,-1.9267,0;.7239,-1.5189,0;-3.3144,1.4021,0;-3.0057,2.3533,0;
Duplicates	CHEMBL109519
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109519.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109519.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109519.sdf