CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187599_p0 (2529518)

Formula C₂₆H₂₉N₃O₃

MW 431.53

InChIKey FRLBRHYYZQXGQU-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 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.9322

PSA 68.03

MR 133.273

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.68132

PM7_Total_Energy_ev -5027.06855

PM7_Electronic_Energy_ev -46425.16252

PM7_Dipole_Debye 3.06935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -0.723

PM7_COSMO_Area_square_ang 438.48

PM7_COSMO_Volue_cubic_ang 534.87

PM7_Electron_Affinity_ev 0.723

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -4.6245

PM7_Electronigativity_ev 4.6245

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 2.7407407727797

OPENEYE_Name (3~{S},4~{R})-4-(3-aminophenyl)-1-(3-morpholinopropyl)-3-(2-naphthyloxy)azetidin-2-one

SMILES c1ccc2cc(ccc2c1)OC3C(=O)N(C3c4cccc(c4)N)CCCN5CCOCC5

Canonical_SMILES Nc1cccc(c1)[C@H]1N(CCCN2CCOCC2)C(=O)[C@H]1Oc1ccc2c(c1)cccc2

InChI 1/C26H29N3O3/c27-22-8-3-7-21(17-22)24-25(32-23-10-9-19-5-1-2-6-20(19)18-23)26(30)29(24)12-4-11-28-13-15-31-16-14-28/h1-3,5-10,17-18,24-25H,4,11-16,27H2

InChI_3D 1S/C26H29N3O3/c27-22-8-3-7-21(17-22)24-25(32-23-10-9-19-5-1-2-6-20(19)18-23)26(30)29(24)12-4-11-28-13-15-31-16-14-28/h1-3,5-10,17-18,24-25H,4,11-16,27H2/t24-,25+/m1/s1

AuxInfo 1/0/N:1,2,3,24,4,5,7,8,6,9,26,25,18,19,20,21,11,10,12,13,14,15,16,22,23,17,29,28,27,30,31,32/E:(13,14)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;;;;s18;s19;s14;s17s22;;s24;s24;s17s22s25;s18s19s26;s15;d17;s20s21;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s26;s29;s29;/rC:-.4285,-11.503,0;-1.1394,-10.7917,0;3.2586,-3.0406,0;.5373,-11.2415,0;-.8846,-9.819,0;1.7658,-10.0152,0;2.5546,-3.7508,0;4.2299,-3.2993,0;2.0277,-9.045,0;.3422,-8.5944,0;3.7833,-4.9759,0;.8001,-10.275,0;.0883,-9.5646,0;2.812,-4.7171,0;4.4972,-4.2683,0;1.3158,-8.3346,0;.1605,-5.9545,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.5745,-5.9545,0;.8675,-6.6616,0;.8675,-2.4975,0;.8675,-3.4975,0;.8675,-1.4975,0;.8675,-5.2475,0;.8675,-.4975,0;5.4635,-4.5257,0;-.8395,-5.9545,0;.8675,1.5129,0;1.5746,-7.3687,0;-.5574,-11.9861,0;-1.6221,-10.9223,0;3.1278,-2.558,0;.8906,-11.5953,0;-1.238,-9.4653,0;2.1193,-10.3689,0;2.0714,-3.6221,0;4.5819,-2.9442,0;2.5107,-8.9158,0;-.0122,-8.2417,0;3.912,-5.459,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9281,-6.3081,0;.514,-7.0151,0;.3675,-2.4975,0;1.3675,-2.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;5.8166,-4.1716,0;5.5936,-5.0085,0;

Duplicates CHEMBL5187599_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187599_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187599_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187599_p0.sdf

Formula	C₂₆H₂₉N₃O₃
MW	431.53
InChIKey	FRLBRHYYZQXGQU-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	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.9322
PSA	68.03
MR	133.273
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.68132
PM7_Total_Energy_ev	-5027.06855
PM7_Electronic_Energy_ev	-46425.16252
PM7_Dipole_Debye	3.06935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-0.723
PM7_COSMO_Area_square_ang	438.48
PM7_COSMO_Volue_cubic_ang	534.87
PM7_Electron_Affinity_ev	0.723
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-4.6245
PM7_Electronigativity_ev	4.6245
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	2.7407407727797
OPENEYE_Name	(3~{S},4~{R})-4-(3-aminophenyl)-1-(3-morpholinopropyl)-3-(2-naphthyloxy)azetidin-2-one
SMILES	c1ccc2cc(ccc2c1)OC3C(=O)N(C3c4cccc(c4)N)CCCN5CCOCC5
Canonical_SMILES	Nc1cccc(c1)[C@H]1N(CCCN2CCOCC2)C(=O)[C@H]1Oc1ccc2c(c1)cccc2
InChI	1/C26H29N3O3/c27-22-8-3-7-21(17-22)24-25(32-23-10-9-19-5-1-2-6-20(19)18-23)26(30)29(24)12-4-11-28-13-15-31-16-14-28/h1-3,5-10,17-18,24-25H,4,11-16,27H2
InChI_3D	1S/C26H29N3O3/c27-22-8-3-7-21(17-22)24-25(32-23-10-9-19-5-1-2-6-20(19)18-23)26(30)29(24)12-4-11-28-13-15-31-16-14-28/h1-3,5-10,17-18,24-25H,4,11-16,27H2/t24-,25+/m1/s1
AuxInfo	1/0/N:1,2,3,24,4,5,7,8,6,9,26,25,18,19,20,21,11,10,12,13,14,15,16,22,23,17,29,28,27,30,31,32/E:(13,14)(15,16)/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;;d3;s3;d6;;;d4s6;d5s10s12;s7d11;d8s11;s9d10;;;;s18;s19;s14;s17s22;;s24;s24;s17s22s25;s18s19s26;s15;d17;s20s21;s16s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s25;s26;s26;s29;s29;/rC:-.4285,-11.503,0;-1.1394,-10.7917,0;3.2586,-3.0406,0;.5373,-11.2415,0;-.8846,-9.819,0;1.7658,-10.0152,0;2.5546,-3.7508,0;4.2299,-3.2993,0;2.0277,-9.045,0;.3422,-8.5944,0;3.7833,-4.9759,0;.8001,-10.275,0;.0883,-9.5646,0;2.812,-4.7171,0;4.4972,-4.2683,0;1.3158,-8.3346,0;.1605,-5.9545,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.5745,-5.9545,0;.8675,-6.6616,0;.8675,-2.4975,0;.8675,-3.4975,0;.8675,-1.4975,0;.8675,-5.2475,0;.8675,-.4975,0;5.4635,-4.5257,0;-.8395,-5.9545,0;.8675,1.5129,0;1.5746,-7.3687,0;-.5574,-11.9861,0;-1.6221,-10.9223,0;3.1278,-2.558,0;.8906,-11.5953,0;-1.238,-9.4653,0;2.1193,-10.3689,0;2.0714,-3.6221,0;4.5819,-2.9442,0;2.5107,-8.9158,0;-.0122,-8.2417,0;3.912,-5.459,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.9281,-6.3081,0;.514,-7.0151,0;.3675,-2.4975,0;1.3675,-2.4975,0;1.3675,-3.4975,0;.3675,-3.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;5.8166,-4.1716,0;5.5936,-5.0085,0;
Duplicates	CHEMBL5187599_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187599_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187599_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187599_p0.sdf