CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109840 (10603)

Formula C₁₉H₂₅N₅O₃

MW 371.44

InChIKey ADVNCPOVTFGZTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

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 3.67

logP 3.2823

PSA 88.09

MR 101.207

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.58077

PM7_Total_Energy_ev -4484.24487

PM7_Electronic_Energy_ev -33905.76759

PM7_Dipole_Debye 2.85415

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -0.639

PM7_COSMO_Area_square_ang 422.01

PM7_COSMO_Volue_cubic_ang 454.8

PM7_Electron_Affinity_ev 0.639

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.843325104311544

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

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

Canonical_SMILES CCCOc1noc(c1)CCCOc1c(C)cc(cc1C)c1nnn(n1)C

InChI 1/C19H25N5O3/c1-5-8-25-17-12-16(27-22-17)7-6-9-26-18-13(2)10-15(11-14(18)3)19-20-23-24(4)21-19/h10-12H,5-9H2,1-4H3

InChI_3D 1S/C19H25N5O3/c1-5-8-25-17-12-16(27-22-17)7-6-9-26-18-13(2)10-15(11-14(18)3)19-20-23-24(4)21-19/h10-12H,5-9H2,1-4H3

AuxInfo 1/0/N:13,11,12,14,16,17,15,18,19,1,2,3,5,6,4,8,9,7,10,21,22,20,23,24,27,26,25/E:(2,3)(10,11)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;d3;s3;s4;s5;s6;;;s8;s13;s15;s16;s17;d9;s10;d10;d21;s14s22s23;s8s20;s7s19;s9s18;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/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;.3648,-3.5489,0;-4.5303,9.3678,0;-1.2577,1.2604,0;.7726,-2.6358,0;-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;-.0917,-3.345,0;.8213,-3.7528,0;.1609,-4.0054,0;-4.0731,9.1655,0;-4.9875,9.5701,0;-4.328,9.825,0;-1.412,.7848,0;-1.1034,1.736,0;1.2292,-2.8398,0;.3161,-2.4319,0;-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 CHEMBL109840

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109840.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109840.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109840.sdf

Formula	C₁₉H₂₅N₅O₃
MW	371.44
InChIKey	ADVNCPOVTFGZTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
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	3.67
logP	3.2823
PSA	88.09
MR	101.207
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.58077
PM7_Total_Energy_ev	-4484.24487
PM7_Electronic_Energy_ev	-33905.76759
PM7_Dipole_Debye	2.85415
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-0.639
PM7_COSMO_Area_square_ang	422.01
PM7_COSMO_Volue_cubic_ang	454.8
PM7_Electron_Affinity_ev	0.639
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.843325104311544
OPENEYE_Name	5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-3-propoxy-isoxazole
SMILES	c1c(cc(c(c1C)OCCCc2cc(no2)OCCC)C)c3nnn(n3)C
Canonical_SMILES	CCCOc1noc(c1)CCCOc1c(C)cc(cc1C)c1nnn(n1)C
InChI	1/C19H25N5O3/c1-5-8-25-17-12-16(27-22-17)7-6-9-26-18-13(2)10-15(11-14(18)3)19-20-23-24(4)21-19/h10-12H,5-9H2,1-4H3
InChI_3D	1S/C19H25N5O3/c1-5-8-25-17-12-16(27-22-17)7-6-9-26-18-13(2)10-15(11-14(18)3)19-20-23-24(4)21-19/h10-12H,5-9H2,1-4H3
AuxInfo	1/0/N:13,11,12,14,16,17,15,18,19,1,2,3,5,6,4,8,9,7,10,21,22,20,23,24,27,26,25/E:(2,3)(10,11)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;d3;s3;s4;s5;s6;;;s8;s13;s15;s16;s17;d9;s10;d10;d21;s14s22s23;s8s20;s7s19;s9s18;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/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;.3648,-3.5489,0;-4.5303,9.3678,0;-1.2577,1.2604,0;.7726,-2.6358,0;-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;-.0917,-3.345,0;.8213,-3.7528,0;.1609,-4.0054,0;-4.0731,9.1655,0;-4.9875,9.5701,0;-4.328,9.825,0;-1.412,.7848,0;-1.1034,1.736,0;1.2292,-2.8398,0;.3161,-2.4319,0;-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	CHEMBL109840
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109840.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109840.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109840.sdf