CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110259 (11084)

Formula C₂₀H₂₇N₅O₂

MW 369.47

InChIKey MBKQVFQYZBABKJ-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 9

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 4.16

logP 4.065

PSA 78.86

MR 104.488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.60466

PM7_Total_Energy_ev -4339.65182

PM7_Electronic_Energy_ev -33785.58478

PM7_Dipole_Debye 2.68575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 430.64

PM7_COSMO_Volue_cubic_ang 465.83

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 8.629

PM7_Global_Hardness_ev 4.3145

PM7_Global_Softness_ev 0.23177656738903696

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -1.078625

PM7_Electrophilicity_ev 2.7716989512110324

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

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

Canonical_SMILES CCCCn1nnc(n1)c1cc(C)c(c(c1)C)OCCCc1onc(c1)C

InChI 1/C20H27N5O2/c1-5-6-9-25-22-20(21-24-25)17-11-14(2)19(15(3)12-17)26-10-7-8-18-13-16(4)23-27-18/h11-13H,5-10H2,1-4H3

InChI_3D 1S/C20H27N5O2/c1-5-6-9-25-22-20(21-24-25)17-11-14(2)19(15(3)12-17)26-10-7-8-18-13-16(4)23-27-18/h11-13H,5-10H2,1-4H3

AuxInfo 1/0/N:14,11,12,13,16,18,17,15,19,20,1,2,3,5,6,8,4,9,7,10,22,23,21,24,25,27,26/E:(2,3)(11,12)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;s8;;s9;s14;s15;s16;s18;s17;d8;s10;d10;d22;s19s23s24;s9s21;s7s20;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;s20;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;1.5883,-.8097,0;-11.3749,-.642,0;-1.2577,1.2604,0;-10.4605,-1.0466,0;-1.5663,.3092,0;-9.546,-1.4513,0;-8.6315,-1.8559,0;-1.8749,-.6419,0;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;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-11.1726,-.1847,0;-11.5773,-1.0992,0;-11.8322,-.4396,0;-1.7333,1.4147,0;-1.1034,1.736,0;-10.6628,-1.5039,0;-10.2581,-.5894,0;-1.0907,.1549,0;-2.0419,.4636,0;-9.7483,-1.9085,0;-9.3437,-.9941,0;-8.8338,-2.3132,0;-8.4292,-1.3987,0;-1.3993,-.7963,0;-2.3505,-.4876,0;

Duplicates CHEMBL110259

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110259.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110259.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110259.sdf

Formula	C₂₀H₂₇N₅O₂
MW	369.47
InChIKey	MBKQVFQYZBABKJ-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	9
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	4.16
logP	4.065
PSA	78.86
MR	104.488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.60466
PM7_Total_Energy_ev	-4339.65182
PM7_Electronic_Energy_ev	-33785.58478
PM7_Dipole_Debye	2.68575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	430.64
PM7_COSMO_Volue_cubic_ang	465.83
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	8.629
PM7_Global_Hardness_ev	4.3145
PM7_Global_Softness_ev	0.23177656738903696
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-1.078625
PM7_Electrophilicity_ev	2.7716989512110324
OPENEYE_Name	5-[3-[4-(2-butyltetrazol-5-yl)-2,6-dimethyl-phenoxy]propyl]-3-methyl-isoxazole
SMILES	c1c(cc(c(c1C)OCCCc2cc(no2)C)C)c3nnn(n3)CCCC
Canonical_SMILES	CCCCn1nnc(n1)c1cc(C)c(c(c1)C)OCCCc1onc(c1)C
InChI	1/C20H27N5O2/c1-5-6-9-25-22-20(21-24-25)17-11-14(2)19(15(3)12-17)26-10-7-8-18-13-16(4)23-27-18/h11-13H,5-10H2,1-4H3
InChI_3D	1S/C20H27N5O2/c1-5-6-9-25-22-20(21-24-25)17-11-14(2)19(15(3)12-17)26-10-7-8-18-13-16(4)23-27-18/h11-13H,5-10H2,1-4H3
AuxInfo	1/0/N:14,11,12,13,16,18,17,15,19,20,1,2,3,5,6,8,4,9,7,10,22,23,21,24,25,27,26/E:(2,3)(11,12)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;s8;;s9;s14;s15;s16;s18;s17;d8;s10;d10;d22;s19s23s24;s9s21;s7s20;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;s20;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;1.5883,-.8097,0;-11.3749,-.642,0;-1.2577,1.2604,0;-10.4605,-1.0466,0;-1.5663,.3092,0;-9.546,-1.4513,0;-8.6315,-1.8559,0;-1.8749,-.6419,0;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;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-11.1726,-.1847,0;-11.5773,-1.0992,0;-11.8322,-.4396,0;-1.7333,1.4147,0;-1.1034,1.736,0;-10.6628,-1.5039,0;-10.2581,-.5894,0;-1.0907,.1549,0;-2.0419,.4636,0;-9.7483,-1.9085,0;-9.3437,-.9941,0;-8.8338,-2.3132,0;-8.4292,-1.3987,0;-1.3993,-.7963,0;-2.3505,-.4876,0;
Duplicates	CHEMBL110259
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110259.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110259.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110259.sdf