CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110335_p0 (11171)

Formula C₂₁H₂₇NO₃

MW 341.45

InChIKey JLTOIASKHIIHGN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.6

logP 4.3779

PSA 83.55

MR 101.489

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.6446

PM7_Total_Energy_ev -4017.16012

PM7_Electronic_Energy_ev -33493.88922

PM7_Dipole_Debye 3.82457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev 0.125

PM7_COSMO_Area_square_ang 364.66

PM7_COSMO_Volue_cubic_ang 458.25

PM7_Electron_Affinity_ev -0.125

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 8.983

PM7_Global_Hardness_ev 4.4915

PM7_Global_Softness_ev 0.22264276967605476

PM7_Chemical_Potential_ev -4.3665

PM7_Electronigativity_ev 4.3665

PM7_Back_Donation_Energy_ev -1.122875

PM7_Electrophilicity_ev 2.122489396638094

OPENEYE_Name (2~{S})-2-amino-3-[4-[(4-hydroxy-3-isopropyl-phenyl)methyl]-3,5-dimethyl-phenyl]propanoic acid

SMILES c1cc(c(cc1Cc2c(cc(cc2C)CC(C(=O)O)N)C)C(C)C)O

Canonical_SMILES OC(=O)[C@H](Cc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O)N

InChI 1/C21H27NO3/c1-12(2)17-9-15(5-6-20(17)23)10-18-13(3)7-16(8-14(18)4)11-19(22)21(24)25/h5-9,12,19,23H,10-11,22H2,1-4H3,(H,24,25)/f/h24H

InChI_3D 1S/C21H27NO3/c1-12(2)17-9-15(5-6-20(17)23)10-18-13(3)7-16(8-14(18)4)11-19(22)21(24)25/h5-9,12,19,23H,10-11,22H2,1-4H3,(H,24,25)/t19-/m0/s1

AuxInfo 1/1/N:16,17,14,15,1,2,4,5,3,18,19,20,8,9,6,7,10,11,21,12,13,22,24,23,25/E:(1,2)(3,4)(7,8)(13,14)(24,25)/F:16,17,14,15,1,2,4,5,3,18,19,20,8,9,6,7,10,11,21,12,13,22,24,25,23/E:(1,2)(3,4)(7,8)(13,14)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s4;d5;s3;d8s9;s2d10;;s8;s9;;;s6s11;s7;s10s16s17;s13s19;s21;d13;s12;s13;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s24;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,-3.5129,0;-.8675,-3.5129,0;;0,-4.0104,0;.8675,-2.5077,0;-.8675,-2.5077,0;.8675,1.5027,0;0,-2,0;0,2.0104,0;-1,-6.0104,0;1.735,-2.0103,0;-1.735,-2.0103,0;1.2376,2.8676,0;2.2324,1.1326,0;0,-1,0;0,-5.0104,0;1.735,2.0001,0;0,-6.0104,0;0,-7.0104,0;-1.5,-6.8764,0;0,3.7604,0;-1.5,-5.1444,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3002,-3.7635,0;-1.3001,-3.7635,0;1.4863,-1.5765,0;1.9837,-2.444,0;2.1687,-1.7615,0;-1.4863,-1.5765,0;-1.9837,-2.444,0;-2.1687,-1.7615,0;.8038,2.6189,0;.9888,3.3014,0;1.6713,3.1164,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.5,-1,0;.5,-1,0;-.5,-5.0104,0;.5,-5.0104,0;2.1687,2.2489,0;.5,-6.0104,0;-.433,-7.2604,0;.433,-7.2604,0;-.433,4.0104,0;-2,-5.1444,0;

Duplicates CHEMBL110335_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110335_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110335_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110335_p0.sdf

Formula	C₂₁H₂₇NO₃
MW	341.45
InChIKey	JLTOIASKHIIHGN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.6
logP	4.3779
PSA	83.55
MR	101.489
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.6446
PM7_Total_Energy_ev	-4017.16012
PM7_Electronic_Energy_ev	-33493.88922
PM7_Dipole_Debye	3.82457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	0.125
PM7_COSMO_Area_square_ang	364.66
PM7_COSMO_Volue_cubic_ang	458.25
PM7_Electron_Affinity_ev	-0.125
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	8.983
PM7_Global_Hardness_ev	4.4915
PM7_Global_Softness_ev	0.22264276967605476
PM7_Chemical_Potential_ev	-4.3665
PM7_Electronigativity_ev	4.3665
PM7_Back_Donation_Energy_ev	-1.122875
PM7_Electrophilicity_ev	2.122489396638094
OPENEYE_Name	(2~{S})-2-amino-3-[4-[(4-hydroxy-3-isopropyl-phenyl)methyl]-3,5-dimethyl-phenyl]propanoic acid
SMILES	c1cc(c(cc1Cc2c(cc(cc2C)CC(C(=O)O)N)C)C(C)C)O
Canonical_SMILES	OC(=O)[C@H](Cc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O)N
InChI	1/C21H27NO3/c1-12(2)17-9-15(5-6-20(17)23)10-18-13(3)7-16(8-14(18)4)11-19(22)21(24)25/h5-9,12,19,23H,10-11,22H2,1-4H3,(H,24,25)/f/h24H
InChI_3D	1S/C21H27NO3/c1-12(2)17-9-15(5-6-20(17)23)10-18-13(3)7-16(8-14(18)4)11-19(22)21(24)25/h5-9,12,19,23H,10-11,22H2,1-4H3,(H,24,25)/t19-/m0/s1
AuxInfo	1/1/N:16,17,14,15,1,2,4,5,3,18,19,20,8,9,6,7,10,11,21,12,13,22,24,23,25/E:(1,2)(3,4)(7,8)(13,14)(24,25)/F:16,17,14,15,1,2,4,5,3,18,19,20,8,9,6,7,10,11,21,12,13,22,24,25,23/E:(1,2)(3,4)(7,8)(13,14)/rA:52cCCCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d3;d4s5;s4;d5;s3;d8s9;s2d10;;s8;s9;;;s6s11;s7;s10s16s17;s13s19;s21;d13;s12;s13;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s24;s25;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,-3.5129,0;-.8675,-3.5129,0;;0,-4.0104,0;.8675,-2.5077,0;-.8675,-2.5077,0;.8675,1.5027,0;0,-2,0;0,2.0104,0;-1,-6.0104,0;1.735,-2.0103,0;-1.735,-2.0103,0;1.2376,2.8676,0;2.2324,1.1326,0;0,-1,0;0,-5.0104,0;1.735,2.0001,0;0,-6.0104,0;0,-7.0104,0;-1.5,-6.8764,0;0,3.7604,0;-1.5,-5.1444,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3002,-3.7635,0;-1.3001,-3.7635,0;1.4863,-1.5765,0;1.9837,-2.444,0;2.1687,-1.7615,0;-1.4863,-1.5765,0;-1.9837,-2.444,0;-2.1687,-1.7615,0;.8038,2.6189,0;.9888,3.3014,0;1.6713,3.1164,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-.5,-1,0;.5,-1,0;-.5,-5.0104,0;.5,-5.0104,0;2.1687,2.2489,0;.5,-6.0104,0;-.433,-7.2604,0;.433,-7.2604,0;-.433,4.0104,0;-2,-5.1444,0;
Duplicates	CHEMBL110335_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110335_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110335_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110335_p0.sdf