CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104422_s0 (4592)

Formula C₁₇H₁₇FO₂

MW 272.32

InChIKey CSCOFCJZZSLCNM-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.06

logP 4.2976

PSA 37.3

MR 78.1198

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.65592

PM7_Total_Energy_ev -3374.55621

PM7_Electronic_Energy_ev -22041.03313

PM7_Dipole_Debye 2.73961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.175

PM7_LUMO_Energy_ev -0.472

PM7_COSMO_Area_square_ang 306.15

PM7_COSMO_Volue_cubic_ang 333.2

PM7_Electron_Affinity_ev 0.472

PM7_Ionization_Energy_ev 9.175

PM7_Energy_Gap_ev 8.703

PM7_Global_Hardness_ev 4.3515

PM7_Global_Softness_ev 0.2298058140870964

PM7_Chemical_Potential_ev -4.8235

PM7_Electronigativity_ev 4.8235

PM7_Back_Donation_Energy_ev -1.087875

PM7_Electrophilicity_ev 2.67334852924279

OPENEYE_Name (2~{S})-2-[4-(3,5-dimethylphenyl)-3-fluoro-phenyl]propanoic acid

SMILES c1cc(cc(c1c2cc(cc(c2)C)C)F)C(C(=O)O)C

Canonical_SMILES OC(=O)[C@H](c1ccc(c(c1)F)c1cc(C)cc(c1)C)C

InChI 1/C17H17FO2/c1-10-6-11(2)8-14(7-10)15-5-4-13(9-16(15)18)12(3)17(19)20/h4-9,12H,1-3H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H17FO2/c1-10-6-11(2)8-14(7-10)15-5-4-13(9-16(15)18)12(3)17(19)20/h4-9,12H,1-3H3,(H,19,20)/t12-/m0/s1

AuxInfo 1/1/N:14,15,16,2,1,5,3,4,6,10,11,17,9,8,7,12,13,20,18,19/E:(1,2)(7,8)(10,11)(19,20)/F:14,15,16,2,1,5,3,4,6,10,11,17,9,8,7,12,13,20,19,18/E:(1,2)(7,8)(10,11)/rA:37cCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4s7;s2d6;s3d5;d4s5;s6d7;;s10;s11;;s9s13s16;d13;s13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;/rC:-.8675,.4975,0;;-1.7394,3.0002,0;-2.6048,1.4962,0;-3.4745,2.9975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;-2.6047,3.5014,0;-3.4789,1.9924,0;0,2.0104,0;3.2471,-.881,0;-2.6048,4.5014,0;-4.3442,1.4911,0;1.8805,-1.245,0;2.3818,-.3797,0;3.2456,-1.881,0;4.1138,-.3822,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3068,3.2508,0;-2.6025,.9962,0;-3.9072,3.2481,0;1.3012,1.7514,0;-2.1048,4.5014,0;-3.1048,4.5014,0;-2.6048,5.0014,0;-4.0936,1.0584,0;-4.5949,1.9237,0;-4.7769,1.2404,0;2.3132,-1.4956,0;1.6299,-1.6776,0;1.4479,-.9944,0;2.6324,.053,0;4.5465,-.6328,0;

Duplicates CHEMBL104422_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104422_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104422_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104422_s0.sdf

Formula	C₁₇H₁₇FO₂
MW	272.32
InChIKey	CSCOFCJZZSLCNM-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.06
logP	4.2976
PSA	37.3
MR	78.1198
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.65592
PM7_Total_Energy_ev	-3374.55621
PM7_Electronic_Energy_ev	-22041.03313
PM7_Dipole_Debye	2.73961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.175
PM7_LUMO_Energy_ev	-0.472
PM7_COSMO_Area_square_ang	306.15
PM7_COSMO_Volue_cubic_ang	333.2
PM7_Electron_Affinity_ev	0.472
PM7_Ionization_Energy_ev	9.175
PM7_Energy_Gap_ev	8.703
PM7_Global_Hardness_ev	4.3515
PM7_Global_Softness_ev	0.2298058140870964
PM7_Chemical_Potential_ev	-4.8235
PM7_Electronigativity_ev	4.8235
PM7_Back_Donation_Energy_ev	-1.087875
PM7_Electrophilicity_ev	2.67334852924279
OPENEYE_Name	(2~{S})-2-[4-(3,5-dimethylphenyl)-3-fluoro-phenyl]propanoic acid
SMILES	c1cc(cc(c1c2cc(cc(c2)C)C)F)C(C(=O)O)C
Canonical_SMILES	OC(=O)[C@H](c1ccc(c(c1)F)c1cc(C)cc(c1)C)C
InChI	1/C17H17FO2/c1-10-6-11(2)8-14(7-10)15-5-4-13(9-16(15)18)12(3)17(19)20/h4-9,12H,1-3H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H17FO2/c1-10-6-11(2)8-14(7-10)15-5-4-13(9-16(15)18)12(3)17(19)20/h4-9,12H,1-3H3,(H,19,20)/t12-/m0/s1
AuxInfo	1/1/N:14,15,16,2,1,5,3,4,6,10,11,17,9,8,7,12,13,20,18,19/E:(1,2)(7,8)(10,11)(19,20)/F:14,15,16,2,1,5,3,4,6,10,11,17,9,8,7,12,13,20,19,18/E:(1,2)(7,8)(10,11)/rA:37cCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1;d3s4s7;s2d6;s3d5;d4s5;s6d7;;s10;s11;;s9s13s16;d13;s13;s12;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s19;/rC:-.8675,.4975,0;;-1.7394,3.0002,0;-2.6048,1.4962,0;-3.4745,2.9975,0;.8675,1.5027,0;-.8675,1.5027,0;-1.735,2.0001,0;.8675,.4975,0;-2.6047,3.5014,0;-3.4789,1.9924,0;0,2.0104,0;3.2471,-.881,0;-2.6048,4.5014,0;-4.3442,1.4911,0;1.8805,-1.245,0;2.3818,-.3797,0;3.2456,-1.881,0;4.1138,-.3822,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3068,3.2508,0;-2.6025,.9962,0;-3.9072,3.2481,0;1.3012,1.7514,0;-2.1048,4.5014,0;-3.1048,4.5014,0;-2.6048,5.0014,0;-4.0936,1.0584,0;-4.5949,1.9237,0;-4.7769,1.2404,0;2.3132,-1.4956,0;1.6299,-1.6776,0;1.4479,-.9944,0;2.6324,.053,0;4.5465,-.6328,0;
Duplicates	CHEMBL104422_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104422_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104422_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104422_s0.sdf