CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190236_p0 (2532418)

Formula C₂₆H₂₉N₃O₃

MW 431.53

InChIKey GATFYHVVSKIMAF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.0909

PSA 65.9

MR 133.036

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.1739

PM7_Total_Energy_ev -5028.1701

PM7_Electronic_Energy_ev -41903.7518

PM7_Dipole_Debye 2.90891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -1.844

PM7_COSMO_Area_square_ang 464.6

PM7_COSMO_Volue_cubic_ang 519.84

PM7_Electron_Affinity_ev 1.844

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 7.005

PM7_Global_Hardness_ev 3.5025

PM7_Global_Softness_ev 0.28551034975017847

PM7_Chemical_Potential_ev -5.3465

PM7_Electronigativity_ev 5.3465

PM7_Back_Donation_Energy_ev -0.875625

PM7_Electrophilicity_ev 4.080665560314062

OPENEYE_Name 11-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one

SMILES c1ccc2c(c1)-c3c4c(ccn3)cc(cc4C2=O)OCCCCN5CCN(CC5)CCO

Canonical_SMILES OCCN1CCN(CC1)CCCCOc1cc2ccnc3c2c(c1)C(=O)c1c3cccc1

InChI 1/C26H29N3O3/c30-15-14-29-12-10-28(11-13-29)9-3-4-16-32-20-17-19-7-8-27-25-21-5-1-2-6-22(21)26(31)23(18-20)24(19)25/h1-2,5-8,17-18,30H,3-4,9-16H2

InChI_3D 1S/C26H29N3O3/c30-15-14-29-12-10-28(11-13-29)9-3-4-16-32-20-17-19-7-8-27-25-21-5-1-2-6-22(21)26(31)23(18-20)24(19)25/h1-2,5-8,17-18,30H,3-4,9-16H2

AuxInfo 1/0/N:1,2,21,22,3,4,5,8,23,17,18,19,20,24,26,25,6,7,9,14,11,12,13,10,15,16,27,28,29,31,30,32/E:(10,11)(12,13)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s5d6;s9;d3;d4s11;s7d10;s6d7;s10s11;s12s13;;;s17;s18;;s21;s21;;s22;s24;s8d15;s17s18s23;s19s20s24;d16;s26;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;5.2458,1.0402,0;4.3788,-.4915,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;1.7493,.005,0;3.4985,.0102,0;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;10.4265,3.0586,0;11.3049,1.5626,0;11.2933,3.5675,0;12.1716,2.0715,0;8.7119,1.0461,0;7.8496,.5398,0;9.5743,1.5524,0;13.0325,3.5828,0;6.9872,.0335,0;13.8948,4.0891,0;2.604,2.5267,0;10.4366,2.0587,0;12.1701,3.0765,0;2.6275,-1.4979,0;14.7572,4.5954,0;6.1249,-.4729,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;9.935,2.9673,0;10.2517,3.5271,0;11.6287,1.1817,0;10.9856,1.1779,0;10.9684,3.9476,0;11.6104,3.9541,0;12.6637,2.16,0;12.3452,1.6026,0;8.4588,1.4772,0;8.9651,.6149,0;8.1027,.1086,0;7.5964,.9709,0;9.3211,1.9836,0;9.8274,1.1212,0;13.2856,3.1516,0;12.7793,4.014,0;7.2404,-.3977,0;6.734,.4646,0;13.6417,4.5203,0;14.148,3.6579,0;14.7535,5.0954,0;

Duplicates CHEMBL5190236_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190236_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190236_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190236_p0.sdf

Formula	C₂₆H₂₉N₃O₃
MW	431.53
InChIKey	GATFYHVVSKIMAF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.0909
PSA	65.9
MR	133.036
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.1739
PM7_Total_Energy_ev	-5028.1701
PM7_Electronic_Energy_ev	-41903.7518
PM7_Dipole_Debye	2.90891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-1.844
PM7_COSMO_Area_square_ang	464.6
PM7_COSMO_Volue_cubic_ang	519.84
PM7_Electron_Affinity_ev	1.844
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	7.005
PM7_Global_Hardness_ev	3.5025
PM7_Global_Softness_ev	0.28551034975017847
PM7_Chemical_Potential_ev	-5.3465
PM7_Electronigativity_ev	5.3465
PM7_Back_Donation_Energy_ev	-0.875625
PM7_Electrophilicity_ev	4.080665560314062
OPENEYE_Name	11-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butoxy]-16-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
SMILES	c1ccc2c(c1)-c3c4c(ccn3)cc(cc4C2=O)OCCCCN5CCN(CC5)CCO
Canonical_SMILES	OCCN1CCN(CC1)CCCCOc1cc2ccnc3c2c(c1)C(=O)c1c3cccc1
InChI	1/C26H29N3O3/c30-15-14-29-12-10-28(11-13-29)9-3-4-16-32-20-17-19-7-8-27-25-21-5-1-2-6-22(21)26(31)23(18-20)24(19)25/h1-2,5-8,17-18,30H,3-4,9-16H2
InChI_3D	1S/C26H29N3O3/c30-15-14-29-12-10-28(11-13-29)9-3-4-16-32-20-17-19-7-8-27-25-21-5-1-2-6-22(21)26(31)23(18-20)24(19)25/h1-2,5-8,17-18,30H,3-4,9-16H2
AuxInfo	1/0/N:1,2,21,22,3,4,5,8,23,17,18,19,20,24,26,25,6,7,9,14,11,12,13,10,15,16,27,28,29,31,30,32/E:(10,11)(12,13)/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5;s5d6;s9;d3;d4s11;s7d10;s6d7;s10s11;s12s13;;;s17;s18;;s21;s21;;s22;s24;s8d15;s17s18s23;s19s20s24;d16;s26;s14s25;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s31;/rC:.0014,1.0126,0;;.8727,1.5179,0;.8749,-.5054,0;4.3484,2.5419,0;5.2458,1.0402,0;4.3788,-.4915,0;3.473,3.0368,0;4.3547,1.5371,0;3.4933,1.0293,0;1.7483,1.0172,0;1.7493,.005,0;3.4985,.0102,0;5.2552,.0208,0;2.6179,1.524,0;2.6248,-.4979,0;10.4265,3.0586,0;11.3049,1.5626,0;11.2933,3.5675,0;12.1716,2.0715,0;8.7119,1.0461,0;7.8496,.5398,0;9.5743,1.5524,0;13.0325,3.5828,0;6.9872,.0335,0;13.8948,4.0891,0;2.604,2.5267,0;10.4366,2.0587,0;12.1701,3.0765,0;2.6275,-1.4979,0;14.7572,4.5954,0;6.1249,-.4729,0;-.4317,1.2625,0;-.4332,-.2496,0;.8712,2.0179,0;.876,-1.0054,0;4.7795,2.7952,0;5.6758,1.2954,0;4.3815,-.9915,0;3.4689,3.5368,0;9.935,2.9673,0;10.2517,3.5271,0;11.6287,1.1817,0;10.9856,1.1779,0;10.9684,3.9476,0;11.6104,3.9541,0;12.6637,2.16,0;12.3452,1.6026,0;8.4588,1.4772,0;8.9651,.6149,0;8.1027,.1086,0;7.5964,.9709,0;9.3211,1.9836,0;9.8274,1.1212,0;13.2856,3.1516,0;12.7793,4.014,0;7.2404,-.3977,0;6.734,.4646,0;13.6417,4.5203,0;14.148,3.6579,0;14.7535,5.0954,0;
Duplicates	CHEMBL5190236_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190236_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190236_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190236_p0.sdf