CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110798 (11687)

Formula C₂₃H₃₃N₅O₅

MW 459.54

InChIKey FRCFJTBKJFRGPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 15

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 10

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 3.46

logP 3.4108

PSA 106.55

MR 122.164

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.58824

PM7_Total_Energy_ev -5673.78175

PM7_Electronic_Energy_ev -45469.63116

PM7_Dipole_Debye 5.05898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 525.82

PM7_COSMO_Volue_cubic_ang 574.91

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 8.617

PM7_Global_Hardness_ev 4.3085

PM7_Global_Softness_ev 0.23209933851688522

PM7_Chemical_Potential_ev -4.8915

PM7_Electronigativity_ev 4.8915

PM7_Back_Donation_Energy_ev -1.077125

PM7_Electrophilicity_ev 2.7766940060345826

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

SMILES c1c(cc(c(c1C)OCCCCCc2cc(no2)COCOCCOC)C)c3nnn(n3)C

Canonical_SMILES COCCOCOCc1noc(c1)CCCCCOc1c(C)cc(cc1C)c1nnn(n1)C

InChI 1/C23H33N5O5/c1-17-12-19(23-24-27-28(3)25-23)13-18(2)22(17)32-9-7-5-6-8-21-14-20(26-33-21)15-31-16-30-11-10-29-4/h12-14H,5-11,15-16H2,1-4H3

InChI_3D 1S/C23H33N5O5/c1-17-12-19(23-24-27-28(3)25-23)13-18(2)22(17)32-9-7-5-6-8-21-14-20(26-33-21)15-31-16-30-11-10-29-4/h12-14H,5-11,15-16H2,1-4H3

AuxInfo 1/0/N:11,12,13,14,18,17,19,16,20,21,22,1,2,3,15,23,5,6,4,8,9,7,10,25,26,24,27,28,31,33,32,30,29/E:(1,2)(12,13)(17,18)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;;;s8;s9;s16;s17;s18;s19;;s21;;d8;s10;d10;d25;s13s26s27;s9s24;s7s20;s14s21;s15s23;s22s23;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;s22;s22;s23;s23;/rC:-5.6886,5.442,0;-7.3855,5.0806,0;;-6.6407,5.7479,0;-5.4792,4.4589,0;-7.1761,4.0975,0;-6.2219,3.7816,0;1.0015,0,0;-.3065,.9518,0;-6.849,6.726,0;-4.5271,4.1531,0;-7.921,3.4302,0;-6.2764,9.2515,0;5.696,-6.4778,0;1.5883,-.8097,0;-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;4.5224,-4.8584,0;3.9355,-4.0486,0;2.7619,-2.4292,0;1.3133,.9518,0;-7.764,7.1295,0;-6.1776,7.4677,0;-7.6602,8.1256,0;-6.6811,8.337,0;.5008,1.5426,0;-6.0136,2.8036,0;5.1092,-5.6681,0;2.1751,-1.6195,0;3.3487,-3.2389,0;-5.3177,5.7773,0;-7.8609,5.2356,0;-.2944,-.4041,0;-4.3742,4.6291,0;-4.68,3.677,0;-4.0511,4.0002,0;-7.5874,3.0578,0;-8.2546,3.8026,0;-8.2934,3.0966,0;-5.8192,9.0492,0;-6.7337,9.4538,0;-6.0741,9.7087,0;5.2911,-6.7712,0;6.1008,-6.1844,0;5.9894,-6.8827,0;1.1834,-1.1031,0;1.9932,-.5163,0;-1.1034,1.736,0;-1.412,.7848,0;-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;4.1175,-5.1518,0;4.9272,-4.5649,0;4.3404,-3.7552,0;3.5307,-4.342,0;2.3571,-2.7226,0;3.1668,-2.1358,0;

Duplicates CHEMBL110798

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110798.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110798.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110798.sdf

Formula	C₂₃H₃₃N₅O₅
MW	459.54
InChIKey	FRCFJTBKJFRGPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	15
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	10
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	3.46
logP	3.4108
PSA	106.55
MR	122.164
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.58824
PM7_Total_Energy_ev	-5673.78175
PM7_Electronic_Energy_ev	-45469.63116
PM7_Dipole_Debye	5.05898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	525.82
PM7_COSMO_Volue_cubic_ang	574.91
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	8.617
PM7_Global_Hardness_ev	4.3085
PM7_Global_Softness_ev	0.23209933851688522
PM7_Chemical_Potential_ev	-4.8915
PM7_Electronigativity_ev	4.8915
PM7_Back_Donation_Energy_ev	-1.077125
PM7_Electrophilicity_ev	2.7766940060345826
OPENEYE_Name	5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]-3-(2-methoxyethoxymethoxymethyl)isoxazole
SMILES	c1c(cc(c(c1C)OCCCCCc2cc(no2)COCOCCOC)C)c3nnn(n3)C
Canonical_SMILES	COCCOCOCc1noc(c1)CCCCCOc1c(C)cc(cc1C)c1nnn(n1)C
InChI	1/C23H33N5O5/c1-17-12-19(23-24-27-28(3)25-23)13-18(2)22(17)32-9-7-5-6-8-21-14-20(26-33-21)15-31-16-30-11-10-29-4/h12-14H,5-11,15-16H2,1-4H3
InChI_3D	1S/C23H33N5O5/c1-17-12-19(23-24-27-28(3)25-23)13-18(2)22(17)32-9-7-5-6-8-21-14-20(26-33-21)15-31-16-30-11-10-29-4/h12-14H,5-11,15-16H2,1-4H3
AuxInfo	1/0/N:11,12,13,14,18,17,19,16,20,21,22,1,2,3,15,23,5,6,4,8,9,7,10,25,26,24,27,28,31,33,32,30,29/E:(1,2)(12,13)(17,18)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;;;s8;s9;s16;s17;s18;s19;;s21;;d8;s10;d10;d25;s13s26s27;s9s24;s7s20;s14s21;s15s23;s22s23;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;s22;s22;s23;s23;/rC:-5.6886,5.442,0;-7.3855,5.0806,0;;-6.6407,5.7479,0;-5.4792,4.4589,0;-7.1761,4.0975,0;-6.2219,3.7816,0;1.0015,0,0;-.3065,.9518,0;-6.849,6.726,0;-4.5271,4.1531,0;-7.921,3.4302,0;-6.2764,9.2515,0;5.696,-6.4778,0;1.5883,-.8097,0;-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;4.5224,-4.8584,0;3.9355,-4.0486,0;2.7619,-2.4292,0;1.3133,.9518,0;-7.764,7.1295,0;-6.1776,7.4677,0;-7.6602,8.1256,0;-6.6811,8.337,0;.5008,1.5426,0;-6.0136,2.8036,0;5.1092,-5.6681,0;2.1751,-1.6195,0;3.3487,-3.2389,0;-5.3177,5.7773,0;-7.8609,5.2356,0;-.2944,-.4041,0;-4.3742,4.6291,0;-4.68,3.677,0;-4.0511,4.0002,0;-7.5874,3.0578,0;-8.2546,3.8026,0;-8.2934,3.0966,0;-5.8192,9.0492,0;-6.7337,9.4538,0;-6.0741,9.7087,0;5.2911,-6.7712,0;6.1008,-6.1844,0;5.9894,-6.8827,0;1.1834,-1.1031,0;1.9932,-.5163,0;-1.1034,1.736,0;-1.412,.7848,0;-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;4.1175,-5.1518,0;4.9272,-4.5649,0;4.3404,-3.7552,0;3.5307,-4.342,0;2.3571,-2.7226,0;3.1668,-2.1358,0;
Duplicates	CHEMBL110798
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110798.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110798.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110798.sdf