CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112445_s0_p0 (13647)

Formula C₂₁H₂₅NO₆

MW 387.43

InChIKey YJEDQPSGANOHKM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.9427

PSA 97.25

MR 103.259

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -188.43817

PM7_Total_Energy_ev -4873.66276

PM7_Electronic_Energy_ev -39420.36436

PM7_Dipole_Debye 4.65897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.706

PM7_LUMO_Energy_ev -0.707

PM7_COSMO_Area_square_ang 402.59

PM7_COSMO_Volue_cubic_ang 475.63

PM7_Electron_Affinity_ev 0.707

PM7_Ionization_Energy_ev 8.706

PM7_Energy_Gap_ev 7.999

PM7_Global_Hardness_ev 3.9995

PM7_Global_Softness_ev 0.25003125390673836

PM7_Chemical_Potential_ev -4.7065

PM7_Electronigativity_ev 4.7065

PM7_Back_Donation_Energy_ev -0.999875

PM7_Electrophilicity_ev 2.7692389361170147

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

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

Canonical_SMILES COC(=O)c1cc(ccc1O)[C@H](CN[C@H](CCc1ccc2c(c1)OCO2)C)O

InChI 1/C21H25NO6/c1-13(3-4-14-5-8-19-20(9-14)28-12-27-19)22-11-18(24)15-6-7-17(23)16(10-15)21(25)26-2/h5-10,13,18,22-24H,3-4,11-12H2,1-2H3

InChI_3D 1S/C21H25NO6/c1-13(3-4-14-5-8-19-20(9-14)28-12-27-19)22-11-18(24)15-6-7-17(23)16(10-15)21(25)26-2/h5-10,13,18,22-24H,3-4,11-12H2,1-2H3/t13-,18-/m0/s1

AuxInfo 1/0/N:15,16,18,17,1,2,4,3,6,5,19,14,21,9,8,7,12,20,10,11,13,22,26,27,23,28,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s2d5;s1d6;s3;s6d10;s4d7;s7;;;;s9;s17;;s8s19;s15s18;s19s21;d13;s10s14;s11s14;s12;s20;s13s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s26;s27;/rC:;.1442,-7.2352,0;.868,.5079,0;.1456,-8.2404,0;-1.5908,-7.2376,0;.868,-1.5037,0;-1.5894,-8.2428,0;-.724,-6.7389,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.7212,-8.7493,0;-2.4562,-8.7414,0;3.2858,-.5036,0;.6383,-4.103,0;-3.3246,-10.2401,0;-.8653,-1.507,0;-.3641,-2.3723,0;-.7268,-4.7389,0;-.7254,-5.7389,0;.1371,-3.2377,0;-.7282,-3.7389,0;-3.3215,-8.2401,0;2.6938,.311,0;2.6938,-1.3184,0;-.7198,-9.7493,0;-1.7254,-5.7403,0;-2.4578,-9.7414,0;-.4337,.2487,0;.5765,-6.9839,0;.868,1.0079,0;.5797,-8.4885,0;-2.0238,-6.9876,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;1.071,-3.8524,0;.2057,-4.3536,0;.8889,-4.5356,0;-3.0752,-10.6735,0;-3.5739,-9.8067,0;-3.758,-10.4894,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;-.7968,-2.6229,0;.0686,-2.1217,0;-.2268,-4.7382,0;-1.2268,-4.7396,0;-.2254,-5.7382,0;.5698,-2.9871,0;-1.1616,-3.4895,0;-.2864,-9.9987,0;-1.976,-5.3076,0;

Duplicates CHEMBL112445_s0_p0;CHEMBL1203122_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112445_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112445_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112445_s0_p0.sdf

Formula	C₂₁H₂₅NO₆
MW	387.43
InChIKey	YJEDQPSGANOHKM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.9427
PSA	97.25
MR	103.259
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-188.43817
PM7_Total_Energy_ev	-4873.66276
PM7_Electronic_Energy_ev	-39420.36436
PM7_Dipole_Debye	4.65897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.706
PM7_LUMO_Energy_ev	-0.707
PM7_COSMO_Area_square_ang	402.59
PM7_COSMO_Volue_cubic_ang	475.63
PM7_Electron_Affinity_ev	0.707
PM7_Ionization_Energy_ev	8.706
PM7_Energy_Gap_ev	7.999
PM7_Global_Hardness_ev	3.9995
PM7_Global_Softness_ev	0.25003125390673836
PM7_Chemical_Potential_ev	-4.7065
PM7_Electronigativity_ev	4.7065
PM7_Back_Donation_Energy_ev	-0.999875
PM7_Electrophilicity_ev	2.7692389361170147
OPENEYE_Name	methyl 5-[(1~{R})-2-[[(1~{S})-3-(1,3-benzodioxol-5-yl)-1-methyl-propyl]amino]-1-hydroxy-ethyl]-2-hydroxy-benzoate
SMILES	c1cc2c(cc1CCC(C)NCC(c3ccc(c(c3)C(=O)OC)O)O)OCO2
Canonical_SMILES	COC(=O)c1cc(ccc1O)[C@H](CN[C@H](CCc1ccc2c(c1)OCO2)C)O
InChI	1/C21H25NO6/c1-13(3-4-14-5-8-19-20(9-14)28-12-27-19)22-11-18(24)15-6-7-17(23)16(10-15)21(25)26-2/h5-10,13,18,22-24H,3-4,11-12H2,1-2H3
InChI_3D	1S/C21H25NO6/c1-13(3-4-14-5-8-19-20(9-14)28-12-27-19)22-11-18(24)15-6-7-17(23)16(10-15)21(25)26-2/h5-10,13,18,22-24H,3-4,11-12H2,1-2H3/t13-,18-/m0/s1
AuxInfo	1/0/N:15,16,18,17,1,2,4,3,6,5,19,14,21,9,8,7,12,20,10,11,13,22,26,27,23,28,24,25/rA:53cCCCCCCCCCCCCCCCCCCCCCNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s2d5;s1d6;s3;s6d10;s4d7;s7;;;;s9;s17;;s8s19;s15s18;s19s21;d13;s10s14;s11s14;s12;s20;s13s16;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s26;s27;/rC:;.1442,-7.2352,0;.868,.5079,0;.1456,-8.2404,0;-1.5908,-7.2376,0;.868,-1.5037,0;-1.5894,-8.2428,0;-.724,-6.7389,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-.7212,-8.7493,0;-2.4562,-8.7414,0;3.2858,-.5036,0;.6383,-4.103,0;-3.3246,-10.2401,0;-.8653,-1.507,0;-.3641,-2.3723,0;-.7268,-4.7389,0;-.7254,-5.7389,0;.1371,-3.2377,0;-.7282,-3.7389,0;-3.3215,-8.2401,0;2.6938,.311,0;2.6938,-1.3184,0;-.7198,-9.7493,0;-1.7254,-5.7403,0;-2.4578,-9.7414,0;-.4337,.2487,0;.5765,-6.9839,0;.868,1.0079,0;.5797,-8.4885,0;-2.0238,-6.9876,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;1.071,-3.8524,0;.2057,-4.3536,0;.8889,-4.5356,0;-3.0752,-10.6735,0;-3.5739,-9.8067,0;-3.758,-10.4894,0;-1.1159,-1.0744,0;-1.298,-1.7576,0;-.7968,-2.6229,0;.0686,-2.1217,0;-.2268,-4.7382,0;-1.2268,-4.7396,0;-.2254,-5.7382,0;.5698,-2.9871,0;-1.1616,-3.4895,0;-.2864,-9.9987,0;-1.976,-5.3076,0;
Duplicates	CHEMBL112445_s0_p0;CHEMBL1203122_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112445_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112445_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112445_s0_p0.sdf