CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110033 (10819)

Formula C₁₉H₂₅N₅O₃

MW 371.44

InChIKey UNUNJLSUVBQXFC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 2.766

PSA 99.09

MR 100.843

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 13.65618

PM7_Total_Energy_ev -4484.59237

PM7_Electronic_Energy_ev -33428.17015

PM7_Dipole_Debye 4.26718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.189

PM7_LUMO_Energy_ev -0.573

PM7_COSMO_Area_square_ang 422.21

PM7_COSMO_Volue_cubic_ang 459.11

PM7_Electron_Affinity_ev 0.573

PM7_Ionization_Energy_ev 9.189

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -4.881

PM7_Electronigativity_ev 4.881

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 2.765106894150418

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

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

Canonical_SMILES OCc1noc(c1)CCCCCOc1c(C)cc(cc1C)c1nnn(n1)C

InChI 1/C19H25N5O3/c1-13-9-15(19-20-23-24(3)21-19)10-14(2)18(13)26-8-6-4-5-7-17-11-16(12-25)22-27-17/h9-11,25H,4-8,12H2,1-3H3

InChI_3D 1S/C19H25N5O3/c1-13-9-15(19-20-23-24(3)21-19)10-14(2)18(13)26-8-6-4-5-7-17-11-16(12-25)22-27-17/h9-11,25H,4-8,12H2,1-3H3

AuxInfo 1/0/N:11,12,13,17,16,18,15,19,1,2,3,14,5,6,4,8,9,7,10,21,22,20,23,24,26,27,25/E:(1,2)(9,10)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;;s8;s9;s15;s16;s17;s18;d8;s10;d10;d21;s13s22s23;s9s20;s14;s7s19;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s26;/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;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;2.1751,-1.6195,0;-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;1.9932,-.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;2.6724,-1.5678,0;

Duplicates CHEMBL110033

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110033.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110033.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110033.sdf

Formula	C₁₉H₂₅N₅O₃
MW	371.44
InChIKey	UNUNJLSUVBQXFC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	2.766
PSA	99.09
MR	100.843
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	13.65618
PM7_Total_Energy_ev	-4484.59237
PM7_Electronic_Energy_ev	-33428.17015
PM7_Dipole_Debye	4.26718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.189
PM7_LUMO_Energy_ev	-0.573
PM7_COSMO_Area_square_ang	422.21
PM7_COSMO_Volue_cubic_ang	459.11
PM7_Electron_Affinity_ev	0.573
PM7_Ionization_Energy_ev	9.189
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-4.881
PM7_Electronigativity_ev	4.881
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	2.765106894150418
OPENEYE_Name	[5-[5-[2,6-dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]isoxazol-3-yl]methanol
SMILES	c1c(cc(c(c1C)OCCCCCc2cc(no2)CO)C)c3nnn(n3)C
Canonical_SMILES	OCc1noc(c1)CCCCCOc1c(C)cc(cc1C)c1nnn(n1)C
InChI	1/C19H25N5O3/c1-13-9-15(19-20-23-24(3)21-19)10-14(2)18(13)26-8-6-4-5-7-17-11-16(12-25)22-27-17/h9-11,25H,4-8,12H2,1-3H3
InChI_3D	1S/C19H25N5O3/c1-13-9-15(19-20-23-24(3)21-19)10-14(2)18(13)26-8-6-4-5-7-17-11-16(12-25)22-27-17/h9-11,25H,4-8,12H2,1-3H3
AuxInfo	1/0/N:11,12,13,17,16,18,15,19,1,2,3,14,5,6,4,8,9,7,10,21,22,20,23,24,26,27,25/E:(1,2)(9,10)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1;d2;d5s6;s3;d3;s4;s5;s6;;s8;s9;s15;s16;s17;s18;d8;s10;d10;d21;s13s22s23;s9s20;s14;s7s19;s1;s2;s3;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s26;/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;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;2.1751,-1.6195,0;-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;1.9932,-.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;2.6724,-1.5678,0;
Duplicates	CHEMBL110033
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110033.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110033.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110033.sdf