CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111714 (12793)

Formula C₂₀H₂₇N₅O₂

MW 369.47

InChIKey OLKUJKCKSFERJL-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 7

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 4.26

logP 3.9722

PSA 78.86

MR 104.488

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.70761

PM7_Total_Energy_ev -4339.60217

PM7_Electronic_Energy_ev -33643.38154

PM7_Dipole_Debye 5.10926

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -0.534

PM7_COSMO_Area_square_ang 429.24

PM7_COSMO_Volue_cubic_ang 471.36

PM7_Electron_Affinity_ev 0.534

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 8.607

PM7_Global_Hardness_ev 4.3035

PM7_Global_Softness_ev 0.23236900197513652

PM7_Chemical_Potential_ev -4.8375

PM7_Electronigativity_ev 4.8375

PM7_Back_Donation_Energy_ev -1.075875

PM7_Electrophilicity_ev 2.718880707563611

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

SMILES c1c(cc(c(c1C)OCCCCCCc2cc(no2)C)C)c3nnn(n3)C

Canonical_SMILES Cc1noc(c1)CCCCCCOc1c(C)cc(cc1C)c1nnn(n1)C

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

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

AuxInfo 1/0/N:11,12,13,14,17,18,16,19,15,20,1,2,3,5,6,8,4,9,7,10,22,23,21,24,25,27,26/E:(1,2)(11,12)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;s8;;s9;s15;s16;s17;s18;s19;d8;s10;d10;d22;s14s23s24;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:-6.6398,5.7507,0;-8.3367,5.3892,0;;-7.5919,6.0565,0;-6.4304,4.7675,0;-8.1273,4.4061,0;-7.1731,4.0902,0;1.0015,0,0;-.3065,.9518,0;-7.8002,7.0346,0;-5.4783,4.4617,0;-8.8722,3.7389,0;1.5883,-.8097,0;-9.3522,9.1076,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-5.0624,2.4949,0;-6.0136,2.8036,0;1.3133,.9518,0;-7.1291,7.776,0;-8.7156,7.4383,0;-7.6298,8.6433,0;-8.6101,8.4374,0;.5008,1.5426,0;-6.9648,3.1122,0;-6.2688,6.0859,0;-8.8121,5.5442,0;-.2944,-.4041,0;-5.3254,4.9377,0;-5.6312,3.9857,0;-5.0023,4.3088,0;-8.5386,3.3664,0;-9.2058,4.1113,0;-9.2446,3.4052,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-9.6874,8.7365,0;-9.0171,9.4787,0;-9.7233,9.4427,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-5.2167,2.0193,0;-4.9081,2.9705,0;-6.1679,2.328,0;-5.8593,3.2791,0;

Duplicates CHEMBL111714

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111714.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111714.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111714.sdf

Formula	C₂₀H₂₇N₅O₂
MW	369.47
InChIKey	OLKUJKCKSFERJL-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	7
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	4.26
logP	3.9722
PSA	78.86
MR	104.488
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.70761
PM7_Total_Energy_ev	-4339.60217
PM7_Electronic_Energy_ev	-33643.38154
PM7_Dipole_Debye	5.10926
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-0.534
PM7_COSMO_Area_square_ang	429.24
PM7_COSMO_Volue_cubic_ang	471.36
PM7_Electron_Affinity_ev	0.534
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	8.607
PM7_Global_Hardness_ev	4.3035
PM7_Global_Softness_ev	0.23236900197513652
PM7_Chemical_Potential_ev	-4.8375
PM7_Electronigativity_ev	4.8375
PM7_Back_Donation_Energy_ev	-1.075875
PM7_Electrophilicity_ev	2.718880707563611
OPENEYE_Name	5-[6-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]hexyl]-3-methyl-isoxazole
SMILES	c1c(cc(c(c1C)OCCCCCCc2cc(no2)C)C)c3nnn(n3)C
Canonical_SMILES	Cc1noc(c1)CCCCCCOc1c(C)cc(cc1C)c1nnn(n1)C
InChI	1/C20H27N5O2/c1-14-11-17(20-21-24-25(4)22-20)12-15(2)19(14)26-10-8-6-5-7-9-18-13-16(3)23-27-18/h11-13H,5-10H2,1-4H3
InChI_3D	1S/C20H27N5O2/c1-14-11-17(20-21-24-25(4)22-20)12-15(2)19(14)26-10-8-6-5-7-9-18-13-16(3)23-27-18/h11-13H,5-10H2,1-4H3
AuxInfo	1/0/N:11,12,13,14,17,18,16,19,15,20,1,2,3,5,6,8,4,9,7,10,22,23,21,24,25,27,26/E:(1,2)(11,12)(14,15)/rA:54nCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;s8;;s9;s15;s16;s17;s18;s19;d8;s10;d10;d22;s14s23s24;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:-6.6398,5.7507,0;-8.3367,5.3892,0;;-7.5919,6.0565,0;-6.4304,4.7675,0;-8.1273,4.4061,0;-7.1731,4.0902,0;1.0015,0,0;-.3065,.9518,0;-7.8002,7.0346,0;-5.4783,4.4617,0;-8.8722,3.7389,0;1.5883,-.8097,0;-9.3522,9.1076,0;-1.2577,1.2604,0;-2.2089,1.5691,0;-3.1601,1.8777,0;-4.1112,2.1863,0;-5.0624,2.4949,0;-6.0136,2.8036,0;1.3133,.9518,0;-7.1291,7.776,0;-8.7156,7.4383,0;-7.6298,8.6433,0;-8.6101,8.4374,0;.5008,1.5426,0;-6.9648,3.1122,0;-6.2688,6.0859,0;-8.8121,5.5442,0;-.2944,-.4041,0;-5.3254,4.9377,0;-5.6312,3.9857,0;-5.0023,4.3088,0;-8.5386,3.3664,0;-9.2058,4.1113,0;-9.2446,3.4052,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-9.6874,8.7365,0;-9.0171,9.4787,0;-9.7233,9.4427,0;-1.412,.7848,0;-1.1034,1.736,0;-2.3632,1.0935,0;-2.0546,2.0446,0;-3.3144,1.4021,0;-3.0057,2.3533,0;-4.2655,1.7107,0;-3.9569,2.6619,0;-5.2167,2.0193,0;-4.9081,2.9705,0;-6.1679,2.328,0;-5.8593,3.2791,0;
Duplicates	CHEMBL111714
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111714.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111714.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111714.sdf