CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112216_s0_p7 (13377)

Formula C₂₃H₃₁N₂O₅

MW 415.51

InChIKey SJJYEXTXIRCXTN-MZISREMVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 2.2681

PSA 104.63

MR 115.847

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.05725

PM7_Total_Energy_ev -5086.22565

PM7_Electronic_Energy_ev -45314.98558

PM7_Dipole_Debye 16.16275

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.184

PM7_LUMO_Energy_ev -3.562

PM7_COSMO_Area_square_ang 425.74

PM7_COSMO_Volue_cubic_ang 527.25

PM7_Electron_Affinity_ev 3.562

PM7_Ionization_Energy_ev 11.184

PM7_Energy_Gap_ev 7.622

PM7_Global_Hardness_ev 3.811

PM7_Global_Softness_ev 0.26239832065074786

PM7_Chemical_Potential_ev -7.373

PM7_Electronigativity_ev 7.373

PM7_Back_Donation_Energy_ev -0.95275

PM7_Electrophilicity_ev 7.132134479139333

OPENEYE_Name [(1~{S})-3-(1,3-benzodioxol-5-yl)-1-methyl-propyl]-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(isopropylcarbamoyl)phenyl]ethyl]ammonium

SMILES c1cc2c(cc1CCC(C)[NH2+]CC(c3ccc(c(c3)C(=O)NC(C)C)O)O)OCO2

Canonical_SMILES CC(NC(=O)c1cc(ccc1O)[C@H](C[NH2+][C@H](CCc1ccc2c(c1)OCO2)C)O)C

InChI 1/C23H30N2O5/c1-14(2)25-23(28)18-11-17(7-8-19(18)26)20(27)12-24-15(3)4-5-16-6-9-21-22(10-16)30-13-29-21/h6-11,14-15,20,24,26-27H,4-5,12-13H2,1-3H3,(H,25,28)/p+1/fC23H31N2O5/h24-25H/q+1

InChI_3D 1S/C23H30N2O5/c1-14(2)25-23(28)18-11-17(7-8-19(18)26)20(27)12-24-15(3)4-5-16-6-9-21-22(10-16)30-13-29-21/h6-11,14-15,20,24,26-27H,4-5,12-13H2,1-3H3,(H,25,28)/p+1/t15-,20-/m0/s1

AuxInfo 1/1/N:15,16,17,19,18,1,2,4,3,6,5,20,14,22,23,9,8,7,12,21,10,11,13,25,24,29,30,26,27,28/E:(1,2)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s2d5;s1d6;s3;s6d10;s4d7;s7;;;;;s9;s18;;s8s20;s15s16;s17s19;s13s22;s20s23;d13;s10s14;s11s14;s12;s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s29;s30;s25;/rC:;-4.0995,1.8172,0;.868,.5079,0;-4.6033,2.687,0;-5.6008,.9476,0;.868,-1.5037,0;-6.1047,1.8174,0;-4.6008,.9519,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-5.6085,2.6915,0;-7.1047,1.813,0;3.2858,-.5036,0;-8.6052,1.9405,0;-8.5965,-.0595,0;-2.0948,-3.3748,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-3.5984,-.7788,0;-4.0996,.0865,0;-8.6009,.9405,0;-2.596,-2.5094,0;-7.6009,.9448,0;-3.0972,-1.6441,0;-7.6084,2.6769,0;2.6938,.311,0;2.6938,-1.3184,0;-6.1097,3.5568,0;-4.9649,-.4147,0;-.4337,.2487,0;-3.5995,1.8171,0;.868,1.0079,0;-4.3527,3.1196,0;-5.8496,.5138,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-9.1052,1.9383,0;-8.1052,1.9426,0;-8.6074,2.4405,0;-8.0965,-.0573,0;-9.0965,-.0617,0;-8.5943,-.5595,0;-1.6621,-3.1242,0;-2.5274,-3.6254,0;-1.8442,-3.8074,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-3.1657,-.5282,0;-4.0311,-1.0294,0;-3.6669,.3371,0;-9.1009,.9383,0;-3.0286,-2.76,0;-7.349,.5129,0;-2.6645,-1.3935,0;-5.8603,3.9902,0;-4.9642,-.9147,0;-3.5298,-1.8947,0;

Duplicates CHEMBL112216_s0_p7;CHEMBL1203113_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112216_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112216_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112216_s0_p7.sdf

Formula	C₂₃H₃₁N₂O₅
MW	415.51
InChIKey	SJJYEXTXIRCXTN-MZISREMVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	2.2681
PSA	104.63
MR	115.847
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.05725
PM7_Total_Energy_ev	-5086.22565
PM7_Electronic_Energy_ev	-45314.98558
PM7_Dipole_Debye	16.16275
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.184
PM7_LUMO_Energy_ev	-3.562
PM7_COSMO_Area_square_ang	425.74
PM7_COSMO_Volue_cubic_ang	527.25
PM7_Electron_Affinity_ev	3.562
PM7_Ionization_Energy_ev	11.184
PM7_Energy_Gap_ev	7.622
PM7_Global_Hardness_ev	3.811
PM7_Global_Softness_ev	0.26239832065074786
PM7_Chemical_Potential_ev	-7.373
PM7_Electronigativity_ev	7.373
PM7_Back_Donation_Energy_ev	-0.95275
PM7_Electrophilicity_ev	7.132134479139333
OPENEYE_Name	[(1~{S})-3-(1,3-benzodioxol-5-yl)-1-methyl-propyl]-[(2~{R})-2-hydroxy-2-[4-hydroxy-3-(isopropylcarbamoyl)phenyl]ethyl]ammonium
SMILES	c1cc2c(cc1CCC(C)[NH2+]CC(c3ccc(c(c3)C(=O)NC(C)C)O)O)OCO2
Canonical_SMILES	CC(NC(=O)c1cc(ccc1O)[C@H](C[NH2+][C@H](CCc1ccc2c(c1)OCO2)C)O)C
InChI	1/C23H30N2O5/c1-14(2)25-23(28)18-11-17(7-8-19(18)26)20(27)12-24-15(3)4-5-16-6-9-21-22(10-16)30-13-29-21/h6-11,14-15,20,24,26-27H,4-5,12-13H2,1-3H3,(H,25,28)/p+1/fC23H31N2O5/h24-25H/q+1
InChI_3D	1S/C23H30N2O5/c1-14(2)25-23(28)18-11-17(7-8-19(18)26)20(27)12-24-15(3)4-5-16-6-9-21-22(10-16)30-13-29-21/h6-11,14-15,20,24,26-27H,4-5,12-13H2,1-3H3,(H,25,28)/p+1/t15-,20-/m0/s1
AuxInfo	1/1/N:15,16,17,19,18,1,2,4,3,6,5,20,14,22,23,9,8,7,12,21,10,11,13,25,24,29,30,26,27,28/E:(1,2)/F:m/E:m/rA:61cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s2d5;s1d6;s3;s6d10;s4d7;s7;;;;;s9;s18;;s8s20;s15s16;s17s19;s13s22;s20s23;d13;s10s14;s11s14;s12;s21;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s25;s29;s30;s25;/rC:;-4.0995,1.8172,0;.868,.5079,0;-4.6033,2.687,0;-5.6008,.9476,0;.868,-1.5037,0;-6.1047,1.8174,0;-4.6008,.9519,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-5.6085,2.6915,0;-7.1047,1.813,0;3.2858,-.5036,0;-8.6052,1.9405,0;-8.5965,-.0595,0;-2.0948,-3.3748,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-3.5984,-.7788,0;-4.0996,.0865,0;-8.6009,.9405,0;-2.596,-2.5094,0;-7.6009,.9448,0;-3.0972,-1.6441,0;-7.6084,2.6769,0;2.6938,.311,0;2.6938,-1.3184,0;-6.1097,3.5568,0;-4.9649,-.4147,0;-.4337,.2487,0;-3.5995,1.8171,0;.868,1.0079,0;-4.3527,3.1196,0;-5.8496,.5138,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-9.1052,1.9383,0;-8.1052,1.9426,0;-8.6074,2.4405,0;-8.0965,-.0573,0;-9.0965,-.0617,0;-8.5943,-.5595,0;-1.6621,-3.1242,0;-2.5274,-3.6254,0;-1.8442,-3.8074,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-3.1657,-.5282,0;-4.0311,-1.0294,0;-3.6669,.3371,0;-9.1009,.9383,0;-3.0286,-2.76,0;-7.349,.5129,0;-2.6645,-1.3935,0;-5.8603,3.9902,0;-4.9642,-.9147,0;-3.5298,-1.8947,0;
Duplicates	CHEMBL112216_s0_p7;CHEMBL1203113_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112216_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112216_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112216_s0_p7.sdf