CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111479 (12513)

Formula C₂₀H₂₇N₅O₂

MW 369.47

InChIKey BOVCSKYAYYYJNV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

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 3.88

logP 3.692

PSA 78.86

MR 104.488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.44458

PM7_Total_Energy_ev -4339.58335

PM7_Electronic_Energy_ev -35659.64867

PM7_Dipole_Debye 2.82936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.145

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 409.26

PM7_COSMO_Volue_cubic_ang 475.7

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 9.145

PM7_Energy_Gap_ev 8.619

PM7_Global_Hardness_ev 4.3095

PM7_Global_Softness_ev 0.2320454809142592

PM7_Chemical_Potential_ev -4.8355

PM7_Electronigativity_ev 4.8355

PM7_Back_Donation_Energy_ev -1.077375

PM7_Electrophilicity_ev 2.712850707738717

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

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

Canonical_SMILES CC(Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1nnn(n1)C)C

InChI 1/C20H27N5O2/c1-13(2)9-17-12-18(27-23-17)7-6-8-26-19-14(3)10-16(11-15(19)4)20-21-24-25(5)22-20/h10-13H,6-9H2,1-5H3

InChI_3D 1S/C20H27N5O2/c1-13(2)9-17-12-18(27-23-17)7-6-8-26-19-14(3)10-16(11-15(19)4)20-21-24-25(5)22-20/h10-13H,6-9H2,1-5H3

AuxInfo 1/0/N:13,14,11,12,15,18,17,19,16,1,2,3,20,5,6,4,8,9,7,10,22,23,21,24,25,27,26/E:(1,2)(3,4)(10,11)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;;;;s8;s9;s17;s18;s13s14s16;d8;s10;d10;d22;s15s23s24;s9s21;s7s19;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/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;1.3654,-2.2063,0;2.7619,-2.4292,0;-8.6315,-1.8559,0;1.5883,-.8097,0;-1.2577,1.2604,0;-1.5663,.3092,0;-1.8749,-.6419,0;2.1751,-1.6195,0;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;1.072,-1.8014,0;1.6588,-2.6111,0;.9605,-2.4997,0;3.1668,-2.1358,0;2.3571,-2.7226,0;3.0553,-2.834,0;-8.4292,-1.3987,0;-8.8338,-2.3132,0;-9.0888,-1.6536,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.7333,1.4147,0;-1.1034,1.736,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.3993,-.7963,0;-2.3505,-.4876,0;2.58,-1.326,0;

Duplicates CHEMBL111479

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111479.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111479.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111479.sdf

Formula	C₂₀H₂₇N₅O₂
MW	369.47
InChIKey	BOVCSKYAYYYJNV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
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	3.88
logP	3.692
PSA	78.86
MR	104.488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.44458
PM7_Total_Energy_ev	-4339.58335
PM7_Electronic_Energy_ev	-35659.64867
PM7_Dipole_Debye	2.82936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.145
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	409.26
PM7_COSMO_Volue_cubic_ang	475.7
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	9.145
PM7_Energy_Gap_ev	8.619
PM7_Global_Hardness_ev	4.3095
PM7_Global_Softness_ev	0.2320454809142592
PM7_Chemical_Potential_ev	-4.8355
PM7_Electronigativity_ev	4.8355
PM7_Back_Donation_Energy_ev	-1.077375
PM7_Electrophilicity_ev	2.712850707738717
OPENEYE_Name	5-[3-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-3-isobutyl-isoxazole
SMILES	c1c(cc(c(c1C)OCCCc2cc(no2)CC(C)C)C)c3nnn(n3)C
Canonical_SMILES	CC(Cc1noc(c1)CCCOc1c(C)cc(cc1C)c1nnn(n1)C)C
InChI	1/C20H27N5O2/c1-13(2)9-17-12-18(27-23-17)7-6-8-26-19-14(3)10-16(11-15(19)4)20-21-24-25(5)22-20/h10-13H,6-9H2,1-5H3
InChI_3D	1S/C20H27N5O2/c1-13(2)9-17-12-18(27-23-17)7-6-8-26-19-14(3)10-16(11-15(19)4)20-21-24-25(5)22-20/h10-13H,6-9H2,1-5H3
AuxInfo	1/0/N:13,14,11,12,15,18,17,19,16,1,2,3,20,5,6,4,8,9,7,10,22,23,21,24,25,27,26/E:(1,2)(3,4)(10,11)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;;;;s8;s9;s17;s18;s13s14s16;d8;s10;d10;d22;s15s23s24;s9s21;s7s19;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;/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;1.3654,-2.2063,0;2.7619,-2.4292,0;-8.6315,-1.8559,0;1.5883,-.8097,0;-1.2577,1.2604,0;-1.5663,.3092,0;-1.8749,-.6419,0;2.1751,-1.6195,0;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;1.072,-1.8014,0;1.6588,-2.6111,0;.9605,-2.4997,0;3.1668,-2.1358,0;2.3571,-2.7226,0;3.0553,-2.834,0;-8.4292,-1.3987,0;-8.8338,-2.3132,0;-9.0888,-1.6536,0;1.9932,-.5163,0;1.1834,-1.1031,0;-1.7333,1.4147,0;-1.1034,1.736,0;-1.0907,.1549,0;-2.0419,.4636,0;-1.3993,-.7963,0;-2.3505,-.4876,0;2.58,-1.326,0;
Duplicates	CHEMBL111479
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111479.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111479.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111479.sdf