CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105983_p7 (6258)

Formula C₂₀H₂₅NO₄

MW 343.42

InChIKey QHHWMOKQVCJRPS-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.86

logP 3.1623

PSA 94.4

MR 99.8099

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.66592

PM7_Total_Energy_ev -4161.21334

PM7_Electronic_Energy_ev -33375.13049

PM7_Dipole_Debye 11.7796

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 361.21

PM7_COSMO_Volue_cubic_ang 450.29

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 8.391

PM7_Global_Hardness_ev 4.1955

PM7_Global_Softness_ev 0.23835061375283043

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -1.048875

PM7_Electrophilicity_ev 2.7601187283994757

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

SMILES c1cc(c(cc1Oc2c(cc(cc2C)CC(C(=O)[O-])[NH3+])C)C(C)C)O

Canonical_SMILES OC(=O)[C@H](Cc1cc(C)c(c(c1)C)Oc1ccc(c(c1)C(C)C)O)[NH3+]

InChI 1/C20H25NO4/c1-11(2)16-10-15(5-6-18(16)22)25-19-12(3)7-14(8-13(19)4)9-17(21)20(23)24/h5-8,10-11,17,22H,9,21H2,1-4H3,(H,23,24)/f/h21H

InChI_3D 1S/C20H25NO4/c1-11(2)16-10-15(5-6-18(16)22)25-19-12(3)7-14(8-13(19)4)9-17(21)20(23)24/h5-8,10-11,17,22H,9,21H2,1-4H3,(H,23,24)/p+1/t17-/m0/s1

AuxInfo 1/1/N:16,17,14,15,1,2,3,4,18,5,19,7,8,6,10,9,20,11,12,13,21,23,22,24,25/E:(1,2)(3,4)(7,8)(12,13)(23,24)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s5;s1d5;s2d9;d7s8;;s7;s8;;;s6;s9s16s17;s13s18;s20;d13;s11;s13;s10s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s21;s23;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;-2.392,-3.3827,0;-3.2595,-1.8802,0;.8675,.4975,0;-3.2566,-2.8802,0;-1.5215,-2.8801,0;-2.389,-1.3776,0;.8675,1.5027,0;;0,2.0104,0;-1.5155,-1.875,0;-5.8547,-4.3802,0;-.6569,-3.3827,0;-2.3919,-.3776,0;1.2376,2.8676,0;2.2324,1.1326,0;-4.1226,-3.3802,0;1.735,2.0001,0;-4.9887,-3.8802,0;-4.4887,-4.7462,0;-6.7207,-3.8802,0;0,3.7604,0;-5.8547,-5.3802,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;-2.3927,-3.8827,0;-3.6929,-1.6308,0;1.3001,.2469,0;-.9082,-3.815,0;-.4057,-2.9504,0;-.2247,-3.634,0;-1.8919,-.3761,0;-2.8919,-.3791,0;-2.3934,.1224,0;.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;-3.8726,-3.8132,0;-4.3726,-2.9472,0;2.1687,2.2489,0;-5.2387,-3.4472,0;-4.0556,-4.4962,0;-4.9217,-4.9962,0;-.433,4.0104,0;-4.2387,-5.1792,0;

Duplicates CHEMBL105983_p7;CHEMBL151740_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105983_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105983_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105983_p7.sdf

Formula	C₂₀H₂₅NO₄
MW	343.42
InChIKey	QHHWMOKQVCJRPS-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.86
logP	3.1623
PSA	94.4
MR	99.8099
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.66592
PM7_Total_Energy_ev	-4161.21334
PM7_Electronic_Energy_ev	-33375.13049
PM7_Dipole_Debye	11.7796
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	361.21
PM7_COSMO_Volue_cubic_ang	450.29
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	8.391
PM7_Global_Hardness_ev	4.1955
PM7_Global_Softness_ev	0.23835061375283043
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-1.048875
PM7_Electrophilicity_ev	2.7601187283994757
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[4-(4-hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenyl]propanoate
SMILES	c1cc(c(cc1Oc2c(cc(cc2C)CC(C(=O)[O-])[NH3+])C)C(C)C)O
Canonical_SMILES	OC(=O)[C@H](Cc1cc(C)c(c(c1)C)Oc1ccc(c(c1)C(C)C)O)[NH3+]
InChI	1/C20H25NO4/c1-11(2)16-10-15(5-6-18(16)22)25-19-12(3)7-14(8-13(19)4)9-17(21)20(23)24/h5-8,10-11,17,22H,9,21H2,1-4H3,(H,23,24)/f/h21H
InChI_3D	1S/C20H25NO4/c1-11(2)16-10-15(5-6-18(16)22)25-19-12(3)7-14(8-13(19)4)9-17(21)20(23)24/h5-8,10-11,17,22H,9,21H2,1-4H3,(H,23,24)/p+1/t17-/m0/s1
AuxInfo	1/1/N:16,17,14,15,1,2,3,4,18,5,19,7,8,6,10,9,20,11,12,13,21,23,22,24,25/E:(1,2)(3,4)(7,8)(12,13)(23,24)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOO-OHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3s4;s3;d4;s5;s1d5;s2d9;d7s8;;s7;s8;;;s6;s9s16s17;s13s18;s20;d13;s11;s13;s10s12;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s20;s21;s21;s23;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;-2.392,-3.3827,0;-3.2595,-1.8802,0;.8675,.4975,0;-3.2566,-2.8802,0;-1.5215,-2.8801,0;-2.389,-1.3776,0;.8675,1.5027,0;;0,2.0104,0;-1.5155,-1.875,0;-5.8547,-4.3802,0;-.6569,-3.3827,0;-2.3919,-.3776,0;1.2376,2.8676,0;2.2324,1.1326,0;-4.1226,-3.3802,0;1.735,2.0001,0;-4.9887,-3.8802,0;-4.4887,-4.7462,0;-6.7207,-3.8802,0;0,3.7604,0;-5.8547,-5.3802,0;0,-1,0;-1.3001,.2469,0;-1.3012,1.7514,0;-2.3927,-3.8827,0;-3.6929,-1.6308,0;1.3001,.2469,0;-.9082,-3.815,0;-.4057,-2.9504,0;-.2247,-3.634,0;-1.8919,-.3761,0;-2.8919,-.3791,0;-2.3934,.1224,0;.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;-3.8726,-3.8132,0;-4.3726,-2.9472,0;2.1687,2.2489,0;-5.2387,-3.4472,0;-4.0556,-4.4962,0;-4.9217,-4.9962,0;-.433,4.0104,0;-4.2387,-5.1792,0;
Duplicates	CHEMBL105983_p7;CHEMBL151740_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105983_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105983_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105983_p7.sdf