CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111096 (12044)

Formula C₁₅H₁₇N₅O₂

MW 299.33

InChIKey ZQYWMRFWZRQSFJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 4

Unbranched_Chain 2

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 2.2

logP 2.3693

PSA 78.86

MR 80.453

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.93479

PM7_Total_Energy_ev -3589.62378

PM7_Electronic_Energy_ev -25080.18089

PM7_Dipole_Debye 3.66548

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.382

PM7_LUMO_Energy_ev -0.737

PM7_COSMO_Area_square_ang 330.51

PM7_COSMO_Volue_cubic_ang 354.62

PM7_Electron_Affinity_ev 0.737

PM7_Ionization_Energy_ev 9.382

PM7_Energy_Gap_ev 8.645

PM7_Global_Hardness_ev 4.3225

PM7_Global_Softness_ev 0.2313475997686524

PM7_Chemical_Potential_ev -5.0595

PM7_Electronigativity_ev 5.0595

PM7_Back_Donation_Energy_ev -1.080625

PM7_Electrophilicity_ev 2.9610804222093696

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

SMILES c1c(cc(c(c1C)OCc2cc(no2)C)C)c3nnn(n3)C

Canonical_SMILES Cc1noc(c1)COc1c(C)cc(cc1C)c1nnn(n1)C

InChI 1/C15H17N5O2/c1-9-5-12(15-16-19-20(4)17-15)6-10(2)14(9)21-8-13-7-11(3)18-22-13/h5-7H,8H2,1-4H3

InChI_3D 1S/C15H17N5O2/c1-9-5-12(15-16-19-20(4)17-15)6-10(2)14(9)21-8-13-7-11(3)18-22-13/h5-7H,8H2,1-4H3

AuxInfo 1/0/N:11,12,13,14,1,2,3,15,5,6,8,4,9,7,10,17,18,16,19,20,22,21/E:(1,2)(5,6)(9,10)/rA:39nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;s8;;s9;d8;s10;d10;d17;s14s18s19;s9s16;s7s15;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-1.8839,4.2075,0;-3.5808,3.8461,0;;-2.836,4.5134,0;-1.6745,3.2244,0;-3.3714,2.863,0;-2.4172,2.5471,0;1.0015,0,0;-.3065,.9518,0;-3.0443,5.4915,0;-.0083,2.6892,0;-4.1163,2.1957,0;1.5883,-.8097,0;-4.5963,7.5645,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.3732,6.2328,0;-3.9597,5.8952,0;-2.8739,7.1002,0;-3.8542,6.8943,0;.5008,1.5426,0;-2.2089,1.5691,0;-1.5129,4.5428,0;-4.0562,4.0011,0;-.2944,-.4041,0;.1446,3.1653,0;-.1612,2.2132,0;.4677,2.5363,0;-4.4499,2.5681,0;-3.7826,1.8233,0;-4.4887,1.8621,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.9314,7.1934,0;-4.2612,7.9356,0;-4.9674,7.8996,0;-1.412,.7848,0;-1.1034,1.736,0;

Duplicates CHEMBL111096

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111096.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111096.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111096.sdf

Formula	C₁₅H₁₇N₅O₂
MW	299.33
InChIKey	ZQYWMRFWZRQSFJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	4
Unbranched_Chain	2
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	2.2
logP	2.3693
PSA	78.86
MR	80.453
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.93479
PM7_Total_Energy_ev	-3589.62378
PM7_Electronic_Energy_ev	-25080.18089
PM7_Dipole_Debye	3.66548
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.382
PM7_LUMO_Energy_ev	-0.737
PM7_COSMO_Area_square_ang	330.51
PM7_COSMO_Volue_cubic_ang	354.62
PM7_Electron_Affinity_ev	0.737
PM7_Ionization_Energy_ev	9.382
PM7_Energy_Gap_ev	8.645
PM7_Global_Hardness_ev	4.3225
PM7_Global_Softness_ev	0.2313475997686524
PM7_Chemical_Potential_ev	-5.0595
PM7_Electronigativity_ev	5.0595
PM7_Back_Donation_Energy_ev	-1.080625
PM7_Electrophilicity_ev	2.9610804222093696
OPENEYE_Name	5-[[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]methyl]-3-methyl-isoxazole
SMILES	c1c(cc(c(c1C)OCc2cc(no2)C)C)c3nnn(n3)C
Canonical_SMILES	Cc1noc(c1)COc1c(C)cc(cc1C)c1nnn(n1)C
InChI	1/C15H17N5O2/c1-9-5-12(15-16-19-20(4)17-15)6-10(2)14(9)21-8-13-7-11(3)18-22-13/h5-7H,8H2,1-4H3
InChI_3D	1S/C15H17N5O2/c1-9-5-12(15-16-19-20(4)17-15)6-10(2)14(9)21-8-13-7-11(3)18-22-13/h5-7H,8H2,1-4H3
AuxInfo	1/0/N:11,12,13,14,1,2,3,15,5,6,8,4,9,7,10,17,18,16,19,20,22,21/E:(1,2)(5,6)(9,10)/rA:39nCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;s8;;s9;d8;s10;d10;d17;s14s18s19;s9s16;s7s15;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;/rC:-1.8839,4.2075,0;-3.5808,3.8461,0;;-2.836,4.5134,0;-1.6745,3.2244,0;-3.3714,2.863,0;-2.4172,2.5471,0;1.0015,0,0;-.3065,.9518,0;-3.0443,5.4915,0;-.0083,2.6892,0;-4.1163,2.1957,0;1.5883,-.8097,0;-4.5963,7.5645,0;-1.2577,1.2604,0;1.3133,.9518,0;-2.3732,6.2328,0;-3.9597,5.8952,0;-2.8739,7.1002,0;-3.8542,6.8943,0;.5008,1.5426,0;-2.2089,1.5691,0;-1.5129,4.5428,0;-4.0562,4.0011,0;-.2944,-.4041,0;.1446,3.1653,0;-.1612,2.2132,0;.4677,2.5363,0;-4.4499,2.5681,0;-3.7826,1.8233,0;-4.4887,1.8621,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-4.9314,7.1934,0;-4.2612,7.9356,0;-4.9674,7.8996,0;-1.412,.7848,0;-1.1034,1.736,0;
Duplicates	CHEMBL111096
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111096.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111096.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111096.sdf