CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112216_s0_p0 (13376)

Formula C₂₃H₃₀N₂O₅

MW 414.5

InChIKey SJJYEXTXIRCXTN-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 3.6852

PSA 100.05

MR 114.59

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.25125

PM7_Total_Energy_ev -5078.6954

PM7_Electronic_Energy_ev -44351.95592

PM7_Dipole_Debye 3.70381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.812

PM7_LUMO_Energy_ev -0.682

PM7_COSMO_Area_square_ang 430.94

PM7_COSMO_Volue_cubic_ang 523.68

PM7_Electron_Affinity_ev 0.682

PM7_Ionization_Energy_ev 8.812

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 2.771710824108241

OPENEYE_Name 5-[(1~{R})-2-[[(1~{S})-3-(1,3-benzodioxol-5-yl)-1-methyl-propyl]amino]-1-hydroxy-ethyl]-2-hydroxy-~{N}-isopropyl-benzamide

SMILES c1cc2c(cc1CCC(C)NCC(c3ccc(c(c3)C(=O)NC(C)C)O)O)OCO2

Canonical_SMILES C[C@@H](CCc1ccc2c(c1)OCO2)NC[C@@H](c1ccc(c(c1)C(=O)NC(C)C)O)O

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)/f/h25H

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)/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:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-3.0874,-6.8388,0;.868,.5079,0;-3.5888,-7.7101,0;-4.5911,-5.9734,0;.868,-1.5037,0;-5.0925,-6.8447,0;-3.5911,-5.9749,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.5939,-7.7174,0;-6.0925,-6.8431,0;3.2858,-.5036,0;-7.5927,-6.9748,0;-7.5896,-4.9748,0;-3.4613,-3.0107,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-2.5935,-4.2415,0;-3.0923,-5.1082,0;-7.5912,-5.9748,0;-2.596,-2.5094,0;-6.5912,-5.9763,0;-2.0948,-3.3748,0;-6.5939,-7.7084,0;2.6938,.311,0;2.6938,-1.3184,0;-5.0927,-8.5841,0;-2.2256,-5.607,0;-.4337,.2487,0;-2.5874,-6.8374,0;.868,1.0079,0;-3.3369,-8.142,0;-4.8411,-5.5404,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-7.0927,-6.9756,0;-8.0927,-6.974,0;-7.5935,-7.4748,0;-7.0896,-4.9756,0;-8.0896,-4.974,0;-7.5889,-4.4748,0;-3.7119,-2.578,0;-3.2107,-3.4433,0;-3.894,-3.2613,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-3.0269,-3.9921,0;-2.1602,-4.4909,0;-3.5257,-4.8588,0;-8.0912,-5.974,0;-2.8466,-2.0768,0;-6.3405,-5.5437,0;-1.5948,-3.3741,0;-4.842,-9.0168,0;-1.7929,-5.3564,0;

Duplicates CHEMBL112216_s0_p0;CHEMBL1203113_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112216_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112216_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112216_s0_p0.sdf

Formula	C₂₃H₃₀N₂O₅
MW	414.5
InChIKey	SJJYEXTXIRCXTN-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	3.6852
PSA	100.05
MR	114.59
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.25125
PM7_Total_Energy_ev	-5078.6954
PM7_Electronic_Energy_ev	-44351.95592
PM7_Dipole_Debye	3.70381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.812
PM7_LUMO_Energy_ev	-0.682
PM7_COSMO_Area_square_ang	430.94
PM7_COSMO_Volue_cubic_ang	523.68
PM7_Electron_Affinity_ev	0.682
PM7_Ionization_Energy_ev	8.812
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	2.771710824108241
OPENEYE_Name	5-[(1~{R})-2-[[(1~{S})-3-(1,3-benzodioxol-5-yl)-1-methyl-propyl]amino]-1-hydroxy-ethyl]-2-hydroxy-~{N}-isopropyl-benzamide
SMILES	c1cc2c(cc1CCC(C)NCC(c3ccc(c(c3)C(=O)NC(C)C)O)O)OCO2
Canonical_SMILES	C[C@@H](CCc1ccc2c(c1)OCO2)NC[C@@H](c1ccc(c(c1)C(=O)NC(C)C)O)O
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)/f/h25H
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)/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:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:;-3.0874,-6.8388,0;.868,.5079,0;-3.5888,-7.7101,0;-4.5911,-5.9734,0;.868,-1.5037,0;-5.0925,-6.8447,0;-3.5911,-5.9749,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-4.5939,-7.7174,0;-6.0925,-6.8431,0;3.2858,-.5036,0;-7.5927,-6.9748,0;-7.5896,-4.9748,0;-3.4613,-3.0107,0;-.8653,-1.507,0;-1.7306,-2.0082,0;-2.5935,-4.2415,0;-3.0923,-5.1082,0;-7.5912,-5.9748,0;-2.596,-2.5094,0;-6.5912,-5.9763,0;-2.0948,-3.3748,0;-6.5939,-7.7084,0;2.6938,.311,0;2.6938,-1.3184,0;-5.0927,-8.5841,0;-2.2256,-5.607,0;-.4337,.2487,0;-2.5874,-6.8374,0;.868,1.0079,0;-3.3369,-8.142,0;-4.8411,-5.5404,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-7.0927,-6.9756,0;-8.0927,-6.974,0;-7.5935,-7.4748,0;-7.0896,-4.9756,0;-8.0896,-4.974,0;-7.5889,-4.4748,0;-3.7119,-2.578,0;-3.2107,-3.4433,0;-3.894,-3.2613,0;-1.1159,-1.0744,0;-.6147,-1.9397,0;-1.9813,-1.5756,0;-1.48,-2.4409,0;-3.0269,-3.9921,0;-2.1602,-4.4909,0;-3.5257,-4.8588,0;-8.0912,-5.974,0;-2.8466,-2.0768,0;-6.3405,-5.5437,0;-1.5948,-3.3741,0;-4.842,-9.0168,0;-1.7929,-5.3564,0;
Duplicates	CHEMBL112216_s0_p0;CHEMBL1203113_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112216_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112216_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112216_s0_p0.sdf