CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110255 (11079)

Formula C₂₁H₂₉N₅O₂

MW 383.49

InChIKey MUFWKJJJLWHDFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 10

Unbranched_Chain 8

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 4.76

logP 4.3623

PSA 78.86

MR 109.295

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.55808

PM7_Total_Energy_ev -4489.5695

PM7_Electronic_Energy_ev -35337.98546

PM7_Dipole_Debye 3.45119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -0.521

PM7_COSMO_Area_square_ang 448.17

PM7_COSMO_Volue_cubic_ang 492.73

PM7_Electron_Affinity_ev 0.521

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.608

PM7_Global_Hardness_ev 4.304

PM7_Global_Softness_ev 0.23234200743494424

PM7_Chemical_Potential_ev -4.825

PM7_Electronigativity_ev 4.825

PM7_Back_Donation_Energy_ev -1.076

PM7_Electrophilicity_ev 2.704533573420074

OPENEYE_Name 5-[7-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]heptyl]-3-methyl-isoxazole

SMILES c1c(cc(c(c1C)OCCCCCCCc2cc(no2)C)C)c3nnn(n3)C

Canonical_SMILES Cc1noc(c1)CCCCCCCOc1c(C)cc(cc1C)c1nnn(n1)C

InChI 1/C21H29N5O2/c1-15-12-18(21-22-25-26(4)23-21)13-16(2)20(15)27-11-9-7-5-6-8-10-19-14-17(3)24-28-19/h12-14H,5-11H2,1-4H3

InChI_3D 1S/C21H29N5O2/c1-15-12-18(21-22-25-26(4)23-21)13-16(2)20(15)27-11-9-7-5-6-8-10-19-14-17(3)24-28-19/h12-14H,5-11H2,1-4H3

AuxInfo 1/0/N:11,12,13,14,18,17,19,16,20,15,21,1,2,3,5,6,8,4,9,7,10,23,24,22,25,26,28,27/E:(1,2)(12,13)(15,16)/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;s8;;s9;s15;s16;s17;s18;s19;s20;d8;s10;d10;d23;s14s24s25;s9s22;s7s21;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;s21;s21;/rC:-7.591,6.0593,0;-9.2879,5.6979,0;;-8.5431,6.3652,0;-7.3816,5.0761,0;-9.0785,4.7147,0;-8.1243,4.3989,0;1.0015,0,0;-.3065,.9518,0;-8.7514,7.3432,0;-6.4295,4.7703,0;-9.8234,4.0475,0;1.5883,-.8097,0;-10.3034,9.4162,0;-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;-6.9648,3.1122,0;1.3133,.9518,0;-8.0803,8.0846,0;-9.6668,7.7469,0;-8.581,8.9519,0;-9.5613,8.746,0;.5008,1.5426,0;-7.916,3.4208,0;-7.22,6.3945,0;-9.7633,5.8529,0;-.2944,-.4041,0;-6.2766,5.2464,0;-6.5824,4.2943,0;-5.9534,4.6174,0;-10.157,4.4199,0;-9.4897,3.6751,0;-10.1958,3.7139,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-10.6385,9.0452,0;-9.9683,9.7873,0;-10.6745,9.7513,0;-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;-7.1191,2.6366,0;-6.8105,3.5878,0;

Duplicates CHEMBL110255

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110255.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110255.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110255.sdf

Formula	C₂₁H₂₉N₅O₂
MW	383.49
InChIKey	MUFWKJJJLWHDFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	10
Unbranched_Chain	8
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	4.76
logP	4.3623
PSA	78.86
MR	109.295
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.55808
PM7_Total_Energy_ev	-4489.5695
PM7_Electronic_Energy_ev	-35337.98546
PM7_Dipole_Debye	3.45119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-0.521
PM7_COSMO_Area_square_ang	448.17
PM7_COSMO_Volue_cubic_ang	492.73
PM7_Electron_Affinity_ev	0.521
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.608
PM7_Global_Hardness_ev	4.304
PM7_Global_Softness_ev	0.23234200743494424
PM7_Chemical_Potential_ev	-4.825
PM7_Electronigativity_ev	4.825
PM7_Back_Donation_Energy_ev	-1.076
PM7_Electrophilicity_ev	2.704533573420074
OPENEYE_Name	5-[7-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]heptyl]-3-methyl-isoxazole
SMILES	c1c(cc(c(c1C)OCCCCCCCc2cc(no2)C)C)c3nnn(n3)C
Canonical_SMILES	Cc1noc(c1)CCCCCCCOc1c(C)cc(cc1C)c1nnn(n1)C
InChI	1/C21H29N5O2/c1-15-12-18(21-22-25-26(4)23-21)13-16(2)20(15)27-11-9-7-5-6-8-10-19-14-17(3)24-28-19/h12-14H,5-11H2,1-4H3
InChI_3D	1S/C21H29N5O2/c1-15-12-18(21-22-25-26(4)23-21)13-16(2)20(15)27-11-9-7-5-6-8-10-19-14-17(3)24-28-19/h12-14H,5-11H2,1-4H3
AuxInfo	1/0/N:11,12,13,14,18,17,19,16,20,15,21,1,2,3,5,6,8,4,9,7,10,23,24,22,25,26,28,27/E:(1,2)(12,13)(15,16)/rA:57nCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;s8;;s9;s15;s16;s17;s18;s19;s20;d8;s10;d10;d23;s14s24s25;s9s22;s7s21;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;s21;s21;/rC:-7.591,6.0593,0;-9.2879,5.6979,0;;-8.5431,6.3652,0;-7.3816,5.0761,0;-9.0785,4.7147,0;-8.1243,4.3989,0;1.0015,0,0;-.3065,.9518,0;-8.7514,7.3432,0;-6.4295,4.7703,0;-9.8234,4.0475,0;1.5883,-.8097,0;-10.3034,9.4162,0;-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;-6.9648,3.1122,0;1.3133,.9518,0;-8.0803,8.0846,0;-9.6668,7.7469,0;-8.581,8.9519,0;-9.5613,8.746,0;.5008,1.5426,0;-7.916,3.4208,0;-7.22,6.3945,0;-9.7633,5.8529,0;-.2944,-.4041,0;-6.2766,5.2464,0;-6.5824,4.2943,0;-5.9534,4.6174,0;-10.157,4.4199,0;-9.4897,3.6751,0;-10.1958,3.7139,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;-10.6385,9.0452,0;-9.9683,9.7873,0;-10.6745,9.7513,0;-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;-7.1191,2.6366,0;-6.8105,3.5878,0;
Duplicates	CHEMBL110255
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110255.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110255.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110255.sdf