CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100327_s0 (348)

Formula C₂₆H₂₇FO₃

MW 406.5

InChIKey QRUAEQXUOGHZIH-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 60

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.25

logP 6.1078

PSA 57.53

MR 117.906

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.17639

PM7_Total_Energy_ev -4910.44146

PM7_Electronic_Energy_ev -41864.98473

PM7_Dipole_Debye 5.2543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.904

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 412.08

PM7_COSMO_Volue_cubic_ang 498.97

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 8.904

PM7_Energy_Gap_ev 7.804

PM7_Global_Hardness_ev 3.902

PM7_Global_Softness_ev 0.25627883136852897

PM7_Chemical_Potential_ev -5.002

PM7_Electronigativity_ev 5.002

PM7_Back_Donation_Energy_ev -0.9755

PM7_Electrophilicity_ev 3.20604869297796

OPENEYE_Name 6-[(~{R})-(7-fluoro-1,1,4,4-tetramethyl-tetralin-6-yl)-hydroxy-methyl]naphthalene-2-carboxylic acid

SMILES c1cc(cc2c1cc(cc2)C(c3cc4c(cc3F)C(CCC4(C)C)(C)C)O)C(=O)O

Canonical_SMILES Fc1cc2c(cc1[C@@H](c1ccc3c(c1)ccc(c3)C(=O)O)O)C(C)(C)CCC2(C)C

InChI 1/C26H27FO3/c1-25(2)9-10-26(3,4)21-14-22(27)19(13-20(21)25)23(28)17-7-5-16-12-18(24(29)30)8-6-15(16)11-17/h5-8,11-14,23,28H,9-10H2,1-4H3,(H,29,30)/f/h29H

InChI_3D 1S/C26H27FO3/c1-25(2)9-10-26(3,4)21-14-22(27)19(13-20(21)25)23(28)17-7-5-16-12-18(24(29)30)8-6-15(16)11-17/h5-8,11-14,23,28H,9-10H2,1-4H3,(H,29,30)/t23-/m1/s1

AuxInfo 1/1/N:22,23,24,25,2,1,4,3,18,19,6,5,7,8,10,9,14,11,15,12,13,16,26,17,20,21,30,29,27,28/E:(1,2)(3,4)(29,30)/F:22,23,24,25,2,1,4,3,18,19,6,5,7,8,10,9,14,11,15,12,13,16,26,17,20,21,30,29,28,27/E:(1,2)(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s2s5;s1s6d9;s3d5;d7;d8s12;s4d6;s7;s8d15;s11;;s18;s12s18;s13s19;s20;s20;s21;s21;s14s15;d17;s17;s26;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s28;s29;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;6.2153,-.0083,0;5.2126,-1.7519,0;1.7371,0,0;1.7358,1.0057,0;;6.7206,-.8732,0;6.2181,-1.7443,0;3.4735,1.0079,0;5.2148,-.0072,0;4.7134,-.879,0;-.8653,-.5012,0;8.2259,-1.7414,0;7.7234,-2.6126,0;7.7207,-.8728,0;6.7157,-2.615,0;9.3638,-.2705,0;7.5457,.1118,0;5.7753,-2.955,0;7.0199,-4.3384,0;4.3394,1.5081,0;-1.732,-.0025,0;-.8639,-1.5012,0;5.2053,2.0084,0;3.7134,-.8778,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;6.4645,.4252,0;4.9634,-2.1853,0;8.6094,-2.0623,0;8.6082,-1.4191,0;7.6374,-3.1051,0;8.1934,-2.7831,0;9.5358,-.74,0;9.1917,.199,0;9.8332,-.0984,0;8.038,.1993,0;7.0534,.0243,0;7.4582,.6041,0;5.6053,-2.4848,0;5.9453,-3.4253,0;5.3051,-3.1251,0;6.5275,-4.4253,0;7.5123,-4.2515,0;7.1068,-4.8308,0;4.0893,1.9411,0;-1.2966,-1.7518,0;5.2051,2.5084,0;

Duplicates CHEMBL100327_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100327_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100327_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100327_s0.sdf

Formula	C₂₆H₂₇FO₃
MW	406.5
InChIKey	QRUAEQXUOGHZIH-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	60
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.25
logP	6.1078
PSA	57.53
MR	117.906
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.17639
PM7_Total_Energy_ev	-4910.44146
PM7_Electronic_Energy_ev	-41864.98473
PM7_Dipole_Debye	5.2543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.904
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	412.08
PM7_COSMO_Volue_cubic_ang	498.97
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	8.904
PM7_Energy_Gap_ev	7.804
PM7_Global_Hardness_ev	3.902
PM7_Global_Softness_ev	0.25627883136852897
PM7_Chemical_Potential_ev	-5.002
PM7_Electronigativity_ev	5.002
PM7_Back_Donation_Energy_ev	-0.9755
PM7_Electrophilicity_ev	3.20604869297796
OPENEYE_Name	6-[(~{R})-(7-fluoro-1,1,4,4-tetramethyl-tetralin-6-yl)-hydroxy-methyl]naphthalene-2-carboxylic acid
SMILES	c1cc(cc2c1cc(cc2)C(c3cc4c(cc3F)C(CCC4(C)C)(C)C)O)C(=O)O
Canonical_SMILES	Fc1cc2c(cc1[C@@H](c1ccc3c(c1)ccc(c3)C(=O)O)O)C(C)(C)CCC2(C)C
InChI	1/C26H27FO3/c1-25(2)9-10-26(3,4)21-14-22(27)19(13-20(21)25)23(28)17-7-5-16-12-18(24(29)30)8-6-15(16)11-17/h5-8,11-14,23,28H,9-10H2,1-4H3,(H,29,30)/f/h29H
InChI_3D	1S/C26H27FO3/c1-25(2)9-10-26(3,4)21-14-22(27)19(13-20(21)25)23(28)17-7-5-16-12-18(24(29)30)8-6-15(16)11-17/h5-8,11-14,23,28H,9-10H2,1-4H3,(H,29,30)/t23-/m1/s1
AuxInfo	1/1/N:22,23,24,25,2,1,4,3,18,19,6,5,7,8,10,9,14,11,15,12,13,16,26,17,20,21,30,29,27,28/E:(1,2)(3,4)(29,30)/F:22,23,24,25,2,1,4,3,18,19,6,5,7,8,10,9,14,11,15,12,13,16,26,17,20,21,30,29,28,27/E:(1,2)(3,4)/rA:57cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s2s5;s1s6d9;s3d5;d7;d8s12;s4d6;s7;s8d15;s11;;s18;s12s18;s13s19;s20;s20;s21;s21;s14s15;d17;s17;s26;s16;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s19;s19;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s28;s29;/rC:.8679,1.5135,0;2.6038,-.4989,0;0,1.0057,0;3.4748,.0022,0;.8679,-.4978,0;2.6012,1.5124,0;6.2153,-.0083,0;5.2126,-1.7519,0;1.7371,0,0;1.7358,1.0057,0;;6.7206,-.8732,0;6.2181,-1.7443,0;3.4735,1.0079,0;5.2148,-.0072,0;4.7134,-.879,0;-.8653,-.5012,0;8.2259,-1.7414,0;7.7234,-2.6126,0;7.7207,-.8728,0;6.7157,-2.615,0;9.3638,-.2705,0;7.5457,.1118,0;5.7753,-2.955,0;7.0199,-4.3384,0;4.3394,1.5081,0;-1.732,-.0025,0;-.8639,-1.5012,0;5.2053,2.0084,0;3.7134,-.8778,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;6.4645,.4252,0;4.9634,-2.1853,0;8.6094,-2.0623,0;8.6082,-1.4191,0;7.6374,-3.1051,0;8.1934,-2.7831,0;9.5358,-.74,0;9.1917,.199,0;9.8332,-.0984,0;8.038,.1993,0;7.0534,.0243,0;7.4582,.6041,0;5.6053,-2.4848,0;5.9453,-3.4253,0;5.3051,-3.1251,0;6.5275,-4.4253,0;7.5123,-4.2515,0;7.1068,-4.8308,0;4.0893,1.9411,0;-1.2966,-1.7518,0;5.2051,2.5084,0;
Duplicates	CHEMBL100327_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100327_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100327_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100327_s0.sdf