CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110335_p7 (11172)

Formula C₂₁H₂₇NO₃

MW 341.45

InChIKey JLTOIASKHIIHGN-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.31

logP 2.9608

PSA 85.17

MR 102.747

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.45706

PM7_Total_Energy_ev -4016.3158

PM7_Electronic_Energy_ev -32911.70157

PM7_Dipole_Debye 12.55267

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.231

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 367.48

PM7_COSMO_Volue_cubic_ang 456.77

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 9.231

PM7_Energy_Gap_ev 8.863

PM7_Global_Hardness_ev 4.4315

PM7_Global_Softness_ev 0.2256572266726842

PM7_Chemical_Potential_ev -4.7995

PM7_Electronigativity_ev 4.7995

PM7_Back_Donation_Energy_ev -1.107875

PM7_Electrophilicity_ev 2.599029702132461

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

SMILES c1cc(c(cc1Cc2c(cc(cc2C)CC(C(=O)[O-])[NH3+])C)C(C)C)O

Canonical_SMILES OC(=O)[C@H](Cc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O)[NH3+]

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/h22H

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)/p+1/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:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,-4.2629,0;-.8675,-4.2629,0;;0,-4.7604,0;.8675,-3.2577,0;-.8675,-3.2577,0;.8675,1.5027,0;0,-2.75,0;0,2.0104,0;1,-6.7604,0;1.735,-2.7603,0;-1.735,-2.7603,0;1.2376,2.8676,0;2.2324,1.1326,0;0,-1.75,0;0,-5.7604,0;1.735,2.0001,0;0,-6.7604,0;0,-7.7604,0;1.5,-5.8944,0;0,3.7604,0;1.5,-7.6264,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3002,-4.5135,0;-1.3001,-4.5135,0;1.4863,-2.3265,0;1.9837,-3.194,0;2.1687,-2.5115,0;-1.4863,-2.3265,0;-1.9837,-3.194,0;-2.1687,-2.5115,0;.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,-1.75,0;.5,-1.75,0;-.5,-5.7604,0;.5,-5.7604,0;2.1687,2.2489,0;-.5,-6.7604,0;-.5,-7.7604,0;.5,-7.7604,0;-.433,4.0104,0;0,-8.2604,0;

Duplicates CHEMBL110335_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110335_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110335_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110335_p7.sdf

Formula	C₂₁H₂₇NO₃
MW	341.45
InChIKey	JLTOIASKHIIHGN-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.31
logP	2.9608
PSA	85.17
MR	102.747
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.45706
PM7_Total_Energy_ev	-4016.3158
PM7_Electronic_Energy_ev	-32911.70157
PM7_Dipole_Debye	12.55267
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.231
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	367.48
PM7_COSMO_Volue_cubic_ang	456.77
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	9.231
PM7_Energy_Gap_ev	8.863
PM7_Global_Hardness_ev	4.4315
PM7_Global_Softness_ev	0.2256572266726842
PM7_Chemical_Potential_ev	-4.7995
PM7_Electronigativity_ev	4.7995
PM7_Back_Donation_Energy_ev	-1.107875
PM7_Electrophilicity_ev	2.599029702132461
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[4-[(4-hydroxy-3-isopropyl-phenyl)methyl]-3,5-dimethyl-phenyl]propanoate
SMILES	c1cc(c(cc1Cc2c(cc(cc2C)CC(C(=O)[O-])[NH3+])C)C(C)C)O
Canonical_SMILES	OC(=O)[C@H](Cc1cc(C)c(c(c1)C)Cc1ccc(c(c1)C(C)C)O)[NH3+]
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/h22H
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)/p+1/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:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCN+OOO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,-4.2629,0;-.8675,-4.2629,0;;0,-4.7604,0;.8675,-3.2577,0;-.8675,-3.2577,0;.8675,1.5027,0;0,-2.75,0;0,2.0104,0;1,-6.7604,0;1.735,-2.7603,0;-1.735,-2.7603,0;1.2376,2.8676,0;2.2324,1.1326,0;0,-1.75,0;0,-5.7604,0;1.735,2.0001,0;0,-6.7604,0;0,-7.7604,0;1.5,-5.8944,0;0,3.7604,0;1.5,-7.6264,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.3002,-4.5135,0;-1.3001,-4.5135,0;1.4863,-2.3265,0;1.9837,-3.194,0;2.1687,-2.5115,0;-1.4863,-2.3265,0;-1.9837,-3.194,0;-2.1687,-2.5115,0;.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,-1.75,0;.5,-1.75,0;-.5,-5.7604,0;.5,-5.7604,0;2.1687,2.2489,0;-.5,-6.7604,0;-.5,-7.7604,0;.5,-7.7604,0;-.433,4.0104,0;0,-8.2604,0;
Duplicates	CHEMBL110335_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110335_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110335_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110335_p7.sdf