CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108244 (8808)

Formula C₂₅H₃₇N₅O₆

MW 503.6

InChIKey MVEWJFHUEZERFM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 3

Number_Bonds 75

Rotat_Bonds 19

Unbranched_Chain 11

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.54

logP 2.8158

PSA 126.78

MR 132.94

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.48606

PM7_Total_Energy_ev -6268.38682

PM7_Electronic_Energy_ev -58005.30431

PM7_Dipole_Debye 3.96403

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.087

PM7_LUMO_Energy_ev -0.478

PM7_COSMO_Area_square_ang 554.59

PM7_COSMO_Volue_cubic_ang 636.36

PM7_Electron_Affinity_ev 0.478

PM7_Ionization_Energy_ev 9.087

PM7_Energy_Gap_ev 8.609

PM7_Global_Hardness_ev 4.3045

PM7_Global_Softness_ev 0.23231501916598907

PM7_Chemical_Potential_ev -4.7825

PM7_Electronigativity_ev 4.7825

PM7_Back_Donation_Energy_ev -1.076125

PM7_Electrophilicity_ev 2.656790132419561

OPENEYE_Name 2-[2-[2-[[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]isoxazol-3-yl]methoxy]ethoxy]ethoxy]ethanol

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

Canonical_SMILES OCCOCCOCCOCc1noc(c1)CCCCCOc1c(C)cc(cc1C)c1nnn(n1)C

InChI 1/C25H37N5O6/c1-19-15-21(25-26-29-30(3)27-25)16-20(2)24(19)35-9-6-4-5-7-23-17-22(28-36-23)18-34-14-13-33-12-11-32-10-8-31/h15-17,31H,4-14,18H2,1-3H3

InChI_3D 1S/C25H37N5O6/c1-19-15-21(25-26-29-30(3)27-25)16-20(2)24(19)35-9-6-4-5-7-23-17-22(28-36-23)18-34-14-13-33-12-11-32-10-8-31/h15-17,31H,4-14,18H2,1-3H3

AuxInfo 1/0/N:11,12,13,17,16,18,15,20,19,22,24,25,23,21,1,2,3,14,5,6,4,8,9,7,10,27,28,26,29,30,32,35,36,34,33,31/E:(1,2)(15,16)(19,20)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;;s8;s9;s15;s16;s17;s18;;;s20;s21;;s24;d8;s10;d10;d27;s13s28s29;s9s26;s20;s7s19;s14s21;s22s24;s23s25;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;/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;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;6.8696,-8.0973,0;2.7619,-2.4292,0;6.2828,-7.2875,0;3.3487,-3.2389,0;5.1092,-5.6681,0;4.5224,-4.8584,0;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;7.4564,-8.907,0;-6.0136,2.8036,0;2.1751,-1.6195,0;5.696,-6.4778,0;3.9355,-4.0486,0;-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;1.9932,-.5163,0;1.1834,-1.1031,0;-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;7.2744,-7.8039,0;6.4647,-8.3907,0;2.3571,-2.7226,0;3.1668,-2.1358,0;5.8779,-7.5809,0;6.6876,-6.9941,0;3.7536,-2.9455,0;2.9439,-3.5323,0;5.514,-5.3747,0;4.7043,-5.9615,0;4.1175,-5.1518,0;4.9272,-4.565,0;7.9537,-8.8553,0;

Duplicates CHEMBL108244

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108244.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108244.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108244.sdf

Formula	C₂₅H₃₇N₅O₆
MW	503.6
InChIKey	MVEWJFHUEZERFM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	3
Number_Bonds	75
Rotat_Bonds	19
Unbranched_Chain	11
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.54
logP	2.8158
PSA	126.78
MR	132.94
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.48606
PM7_Total_Energy_ev	-6268.38682
PM7_Electronic_Energy_ev	-58005.30431
PM7_Dipole_Debye	3.96403
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.087
PM7_LUMO_Energy_ev	-0.478
PM7_COSMO_Area_square_ang	554.59
PM7_COSMO_Volue_cubic_ang	636.36
PM7_Electron_Affinity_ev	0.478
PM7_Ionization_Energy_ev	9.087
PM7_Energy_Gap_ev	8.609
PM7_Global_Hardness_ev	4.3045
PM7_Global_Softness_ev	0.23231501916598907
PM7_Chemical_Potential_ev	-4.7825
PM7_Electronigativity_ev	4.7825
PM7_Back_Donation_Energy_ev	-1.076125
PM7_Electrophilicity_ev	2.656790132419561
OPENEYE_Name	2-[2-[2-[[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]isoxazol-3-yl]methoxy]ethoxy]ethoxy]ethanol
SMILES	c1c(cc(c(c1C)OCCCCCc2cc(no2)COCCOCCOCCO)C)c3nnn(n3)C
Canonical_SMILES	OCCOCCOCCOCc1noc(c1)CCCCCOc1c(C)cc(cc1C)c1nnn(n1)C
InChI	1/C25H37N5O6/c1-19-15-21(25-26-29-30(3)27-25)16-20(2)24(19)35-9-6-4-5-7-23-17-22(28-36-23)18-34-14-13-33-12-11-32-10-8-31/h15-17,31H,4-14,18H2,1-3H3
InChI_3D	1S/C25H37N5O6/c1-19-15-21(25-26-29-30(3)27-25)16-20(2)24(19)35-9-6-4-5-7-23-17-22(28-36-23)18-34-14-13-33-12-11-32-10-8-31/h15-17,31H,4-14,18H2,1-3H3
AuxInfo	1/0/N:11,12,13,17,16,18,15,20,19,22,24,25,23,21,1,2,3,14,5,6,4,8,9,7,10,27,28,26,29,30,32,35,36,34,33,31/E:(1,2)(15,16)(19,20)/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;;s8;s9;s15;s16;s17;s18;;;s20;s21;;s24;d8;s10;d10;d27;s13s28s29;s9s26;s20;s7s19;s14s21;s22s24;s23s25;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s32;/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;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;6.8696,-8.0973,0;2.7619,-2.4292,0;6.2828,-7.2875,0;3.3487,-3.2389,0;5.1092,-5.6681,0;4.5224,-4.8584,0;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;7.4564,-8.907,0;-6.0136,2.8036,0;2.1751,-1.6195,0;5.696,-6.4778,0;3.9355,-4.0486,0;-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;1.9932,-.5163,0;1.1834,-1.1031,0;-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;7.2744,-7.8039,0;6.4647,-8.3907,0;2.3571,-2.7226,0;3.1668,-2.1358,0;5.8779,-7.5809,0;6.6876,-6.9941,0;3.7536,-2.9455,0;2.9439,-3.5323,0;5.514,-5.3747,0;4.7043,-5.9615,0;4.1175,-5.1518,0;4.9272,-4.565,0;7.9537,-8.8553,0;
Duplicates	CHEMBL108244
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108244.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108244.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108244.sdf