CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109681 (10421)

Formula C₁₉H₂₃N₅O₄

MW 385.42

InChIKey LKZICHJJXPZWQS-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 2.9719

PSA 116.16

MR 101.674

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.62834

PM7_Total_Energy_ev -4753.01779

PM7_Electronic_Energy_ev -34888.79505

PM7_Dipole_Debye 7.03651

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.258

PM7_LUMO_Energy_ev -0.915

PM7_COSMO_Area_square_ang 426.21

PM7_COSMO_Volue_cubic_ang 464.05

PM7_Electron_Affinity_ev 0.915

PM7_Ionization_Energy_ev 9.258

PM7_Energy_Gap_ev 8.343

PM7_Global_Hardness_ev 4.1715

PM7_Global_Softness_ev 0.239721922569819

PM7_Chemical_Potential_ev -5.0865

PM7_Electronigativity_ev 5.0865

PM7_Back_Donation_Energy_ev -1.042875

PM7_Electrophilicity_ev 3.1011005933117586

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

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

Canonical_SMILES Cn1nnc(n1)c1cc(C)c(c(c1)C)OCCCCCc1onc(c1)C(=O)O

InChI 1/C19H23N5O4/c1-12-9-14(18-20-23-24(3)21-18)10-13(2)17(12)27-8-6-4-5-7-15-11-16(19(25)26)22-28-15/h9-11H,4-8H2,1-3H3,(H,25,26)/f/h25H

InChI_3D 1S/C19H23N5O4/c1-12-9-14(18-20-23-24(3)21-18)10-13(2)17(12)27-8-6-4-5-7-15-11-16(19(25)26)22-28-15/h9-11H,4-8H2,1-3H3,(H,25,26)

AuxInfo 1/1/N:12,13,14,17,16,18,15,19,1,2,3,5,6,4,9,8,7,10,11,21,22,20,23,24,25,27,28,26/E:(1,2)(9,10)(12,13)(25,26)/F:12,13,14,17,16,18,15,19,1,2,3,5,6,4,9,8,7,10,11,21,22,20,23,24,27,25,28,26/E:(1,2)(9,10)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s8;s5;s6;;s9;s15;s16;s17;s18;d8;s10;d10;d21;s14s22s23;d11;s9s20;s11;s7s19;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s27;/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;1.5883,-.8097,0;-4.5271,4.1531,0;-7.921,3.4302,0;-6.2764,9.2515,0;-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;1.3133,.9518,0;-7.764,7.1295,0;-6.1776,7.4677,0;-7.6602,8.1256,0;-6.6811,8.337,0;1.1805,-1.7228,0;.5008,1.5426,0;2.583,-.7064,0;-6.0136,2.8036,0;-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;-1.1034,1.736,0;-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;2.8764,-1.1113,0;

Duplicates CHEMBL109681

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109681.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109681.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109681.sdf

Formula	C₁₉H₂₃N₅O₄
MW	385.42
InChIKey	LKZICHJJXPZWQS-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	2.9719
PSA	116.16
MR	101.674
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.62834
PM7_Total_Energy_ev	-4753.01779
PM7_Electronic_Energy_ev	-34888.79505
PM7_Dipole_Debye	7.03651
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.258
PM7_LUMO_Energy_ev	-0.915
PM7_COSMO_Area_square_ang	426.21
PM7_COSMO_Volue_cubic_ang	464.05
PM7_Electron_Affinity_ev	0.915
PM7_Ionization_Energy_ev	9.258
PM7_Energy_Gap_ev	8.343
PM7_Global_Hardness_ev	4.1715
PM7_Global_Softness_ev	0.239721922569819
PM7_Chemical_Potential_ev	-5.0865
PM7_Electronigativity_ev	5.0865
PM7_Back_Donation_Energy_ev	-1.042875
PM7_Electrophilicity_ev	3.1011005933117586
OPENEYE_Name	5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]isoxazole-3-carboxylic acid
SMILES	c1c(cc(c(c1C)OCCCCCc2cc(no2)C(=O)O)C)c3nnn(n3)C
Canonical_SMILES	Cn1nnc(n1)c1cc(C)c(c(c1)C)OCCCCCc1onc(c1)C(=O)O
InChI	1/C19H23N5O4/c1-12-9-14(18-20-23-24(3)21-18)10-13(2)17(12)27-8-6-4-5-7-15-11-16(19(25)26)22-28-15/h9-11H,4-8H2,1-3H3,(H,25,26)/f/h25H
InChI_3D	1S/C19H23N5O4/c1-12-9-14(18-20-23-24(3)21-18)10-13(2)17(12)27-8-6-4-5-7-15-11-16(19(25)26)22-28-15/h9-11H,4-8H2,1-3H3,(H,25,26)
AuxInfo	1/1/N:12,13,14,17,16,18,15,19,1,2,3,5,6,4,9,8,7,10,11,21,22,20,23,24,25,27,28,26/E:(1,2)(9,10)(12,13)(25,26)/F:12,13,14,17,16,18,15,19,1,2,3,5,6,4,9,8,7,10,11,21,22,20,23,24,27,25,28,26/E:(1,2)(9,10)(12,13)/rA:51nCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s8;s5;s6;;s9;s15;s16;s17;s18;d8;s10;d10;d21;s14s22s23;d11;s9s20;s11;s7s19;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s27;/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;1.5883,-.8097,0;-4.5271,4.1531,0;-7.921,3.4302,0;-6.2764,9.2515,0;-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;1.3133,.9518,0;-7.764,7.1295,0;-6.1776,7.4677,0;-7.6602,8.1256,0;-6.6811,8.337,0;1.1805,-1.7228,0;.5008,1.5426,0;2.583,-.7064,0;-6.0136,2.8036,0;-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;-1.1034,1.736,0;-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;2.8764,-1.1113,0;
Duplicates	CHEMBL109681
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109681.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109681.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109681.sdf