CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187599_p7 (2529519)

Formula C₂₆H₃₀N₃O₃

MW 432.54

InChIKey FRLBRHYYZQXGQU-CZOLVDDBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 4.1464

PSA 69.23

MR 134.236

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.71169

PM7_Total_Energy_ev -5034.53541

PM7_Electronic_Energy_ev -47425.40334

PM7_Dipole_Debye 16.8039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.294

PM7_LUMO_Energy_ev -3.664

PM7_COSMO_Area_square_ang 433.67

PM7_COSMO_Volue_cubic_ang 538.97

PM7_Electron_Affinity_ev 3.664

PM7_Ionization_Energy_ev 10.294

PM7_Energy_Gap_ev 6.63

PM7_Global_Hardness_ev 3.315

PM7_Global_Softness_ev 0.30165912518853694

PM7_Chemical_Potential_ev -6.979

PM7_Electronigativity_ev 6.979

PM7_Back_Donation_Energy_ev -0.82875

PM7_Electrophilicity_ev 7.346371191553544

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

SMILES c1ccc2cc(ccc2c1)OC3C(=O)N(C3c4cccc(c4)N)CCC[NH+]5CCOCC5

Canonical_SMILES Nc1cccc(c1)[C@H]1N(CCC[NH+]2CCOCC2)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/p+1/fC26H30N3O3/h28H/q+1

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/p+1/t24-,25+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:7.4215,-10.3421,0;6.4197,-10.2532,0;4.815,-1.487,0;7.994,-9.5216,0;5.9906,-9.3438,0;8.1486,-7.7926,0;4.7312,-2.4835,0;5.7258,-1.0617,0;7.7264,-6.8807,0;6.1449,-7.6174,0;6.4598,-2.6338,0;7.575,-8.6118,0;6.5731,-8.5242,0;5.549,-3.0591,0;6.5528,-1.633,0;6.7245,-6.7931,0;4.3106,-5.7102,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.3948,-4.8023,0;5.3067,-5.7983,0;2.6331,-2.6058,0;3.2752,-3.3725,0;1.9911,-1.8392,0;4.3988,-4.7142,0;.8675,-.4975,0;7.4589,-1.2099,0;3.544,-6.3522,0;.8675,1.5129,0;6.3028,-5.8864,0;7.6329,-10.7952,0;6.1336,-10.6633,0;4.4049,-1.201,0;8.4921,-9.566,0;5.4926,-9.2997,0;8.6466,-7.8369,0;4.2781,-2.695,0;5.7677,-.5635,0;8.0137,-6.4715,0;5.6467,-7.5746,0;6.8687,-2.9216,0;-.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;5.8928,-4.8463,0;5.2626,-6.2964,0;2.2498,-2.9269,0;3.0165,-2.2848,0;3.6585,-3.0515,0;2.8918,-3.6935,0;1.6077,-2.1602,0;2.3744,-1.5181,0;7.5023,-.7118,0;7.8686,-1.4965,0;.5465,-.8808,0;

Duplicates CHEMBL5187599_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187599_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187599_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187599_p7.sdf

Formula	C₂₆H₃₀N₃O₃
MW	432.54
InChIKey	FRLBRHYYZQXGQU-CZOLVDDBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	4.1464
PSA	69.23
MR	134.236
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.71169
PM7_Total_Energy_ev	-5034.53541
PM7_Electronic_Energy_ev	-47425.40334
PM7_Dipole_Debye	16.8039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.294
PM7_LUMO_Energy_ev	-3.664
PM7_COSMO_Area_square_ang	433.67
PM7_COSMO_Volue_cubic_ang	538.97
PM7_Electron_Affinity_ev	3.664
PM7_Ionization_Energy_ev	10.294
PM7_Energy_Gap_ev	6.63
PM7_Global_Hardness_ev	3.315
PM7_Global_Softness_ev	0.30165912518853694
PM7_Chemical_Potential_ev	-6.979
PM7_Electronigativity_ev	6.979
PM7_Back_Donation_Energy_ev	-0.82875
PM7_Electrophilicity_ev	7.346371191553544
OPENEYE_Name	(3~{S},4~{R})-4-(3-aminophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-3-(2-naphthyloxy)azetidin-2-one
SMILES	c1ccc2cc(ccc2c1)OC3C(=O)N(C3c4cccc(c4)N)CCC[NH+]5CCOCC5
Canonical_SMILES	Nc1cccc(c1)[C@H]1N(CCC[NH+]2CCOCC2)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/p+1/fC26H30N3O3/h28H/q+1
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/p+1/t24-,25+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s28;/rC:7.4215,-10.3421,0;6.4197,-10.2532,0;4.815,-1.487,0;7.994,-9.5216,0;5.9906,-9.3438,0;8.1486,-7.7926,0;4.7312,-2.4835,0;5.7258,-1.0617,0;7.7264,-6.8807,0;6.1449,-7.6174,0;6.4598,-2.6338,0;7.575,-8.6118,0;6.5731,-8.5242,0;5.549,-3.0591,0;6.5528,-1.633,0;6.7245,-6.7931,0;4.3106,-5.7102,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;5.3948,-4.8023,0;5.3067,-5.7983,0;2.6331,-2.6058,0;3.2752,-3.3725,0;1.9911,-1.8392,0;4.3988,-4.7142,0;.8675,-.4975,0;7.4589,-1.2099,0;3.544,-6.3522,0;.8675,1.5129,0;6.3028,-5.8864,0;7.6329,-10.7952,0;6.1336,-10.6633,0;4.4049,-1.201,0;8.4921,-9.566,0;5.4926,-9.2997,0;8.6466,-7.8369,0;4.2781,-2.695,0;5.7677,-.5635,0;8.0137,-6.4715,0;5.6467,-7.5746,0;6.8687,-2.9216,0;-.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;5.8928,-4.8463,0;5.2626,-6.2964,0;2.2498,-2.9269,0;3.0165,-2.2848,0;3.6585,-3.0515,0;2.8918,-3.6935,0;1.6077,-2.1602,0;2.3744,-1.5181,0;7.5023,-.7118,0;7.8686,-1.4965,0;.5465,-.8808,0;
Duplicates	CHEMBL5187599_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187599_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187599_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187599_p7.sdf