CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100261 (285)

Formula C₂₆H₂₅FO₃

MW 404.48

InChIKey CQSBJVYUEJFCQP-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 58

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.33

logP 6.2571

PSA 54.37

MR 117.166

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.39743

PM7_Total_Energy_ev -4883.21738

PM7_Electronic_Energy_ev -40661.35189

PM7_Dipole_Debye 5.71601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev -1.419

PM7_COSMO_Area_square_ang 409.97

PM7_COSMO_Volue_cubic_ang 491.06

PM7_Electron_Affinity_ev 1.419

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 7.686

PM7_Global_Hardness_ev 3.843

PM7_Global_Softness_ev 0.2602133749674733

PM7_Chemical_Potential_ev -5.262

PM7_Electronigativity_ev 5.262

PM7_Back_Donation_Energy_ev -0.96075

PM7_Electrophilicity_ev 3.60247775175644

OPENEYE_Name 6-(7-fluoro-1,1,4,4-tetramethyl-tetralin-6-carbonyl)naphthalene-2-carboxylic acid

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

Canonical_SMILES Fc1cc2c(cc1C(=O)c1ccc3c(c1)ccc(c3)C(=O)O)C(C)(C)CCC2(C)C

InChI 1/C26H25FO3/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/h5-8,11-14H,9-10H2,1-4H3,(H,29,30)/f/h29H

InChI_3D 1S/C26H25FO3/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/h5-8,11-14H,9-10H2,1-4H3,(H,29,30)

AuxInfo 1/1/N:23,24,25,26,1,2,3,4,19,20,5,6,7,8,9,10,11,12,13,14,15,16,17,18,21,22,30,27,28,29/E:(1,2)(3,4)(29,30)/F:23,24,25,26,1,2,3,4,19,20,5,6,7,8,9,10,11,12,13,14,15,16,17,18,21,22,30,27,29,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s2s5;s1s6d9;s3d5;s4d6;d7;s7;s8d14;d8s13;s11s13;s12;;s19;s14s19;s15s20;s21;s21;s22;s22;d17;d18;s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;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;-3.2486,-.1286,0;-3.2543,1.8826,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-2.3821,.3716,0;-4.1192,.3667,0;-4.1208,1.3724,0;-2.385,1.3773,0;-.8653,-.5012,0;4.3394,1.5081,0;-5.8569,.3639,0;-5.8584,1.3696,0;-4.9845,-.1347,0;-4.9876,1.8766,0;-6.1047,-1.4791,0;-4.3398,-.8991,0;-3.8614,3.2161,0;-6.1142,3.2157,0;-.8639,-1.5012,0;5.2056,1.0084,0;4.3391,2.5081,0;-1.5189,1.8773,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-3.247,-.6286,0;-3.2557,2.3826,0;-6.3495,.4495,0;-6.0263,-.1065,0;-6.0308,1.839,0;-6.3507,1.2817,0;-6.4889,-1.159,0;-5.7206,-1.7992,0;-6.4248,-1.8632,0;-4.722,-1.2215,0;-3.9576,-.5768,0;-4.0174,-1.2813,0;-3.4787,2.8943,0;-4.2441,3.5379,0;-3.5396,3.5988,0;-6.4968,2.8938,0;-5.7316,3.5376,0;-6.4361,3.5983,0;4.7721,2.7582,0;

Duplicates CHEMBL100261

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100261.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100261.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100261.sdf

Formula	C₂₆H₂₅FO₃
MW	404.48
InChIKey	CQSBJVYUEJFCQP-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	58
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.33
logP	6.2571
PSA	54.37
MR	117.166
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.39743
PM7_Total_Energy_ev	-4883.21738
PM7_Electronic_Energy_ev	-40661.35189
PM7_Dipole_Debye	5.71601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	-1.419
PM7_COSMO_Area_square_ang	409.97
PM7_COSMO_Volue_cubic_ang	491.06
PM7_Electron_Affinity_ev	1.419
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	7.686
PM7_Global_Hardness_ev	3.843
PM7_Global_Softness_ev	0.2602133749674733
PM7_Chemical_Potential_ev	-5.262
PM7_Electronigativity_ev	5.262
PM7_Back_Donation_Energy_ev	-0.96075
PM7_Electrophilicity_ev	3.60247775175644
OPENEYE_Name	6-(7-fluoro-1,1,4,4-tetramethyl-tetralin-6-carbonyl)naphthalene-2-carboxylic acid
SMILES	c1cc(cc2c1cc(cc2)C(=O)O)C(=O)c3cc4c(cc3F)C(CCC4(C)C)(C)C
Canonical_SMILES	Fc1cc2c(cc1C(=O)c1ccc3c(c1)ccc(c3)C(=O)O)C(C)(C)CCC2(C)C
InChI	1/C26H25FO3/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/h5-8,11-14H,9-10H2,1-4H3,(H,29,30)/f/h29H
InChI_3D	1S/C26H25FO3/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/h5-8,11-14H,9-10H2,1-4H3,(H,29,30)
AuxInfo	1/1/N:23,24,25,26,1,2,3,4,19,20,5,6,7,8,9,10,11,12,13,14,15,16,17,18,21,22,30,27,28,29/E:(1,2)(3,4)(29,30)/F:23,24,25,26,1,2,3,4,19,20,5,6,7,8,9,10,11,12,13,14,15,16,17,18,21,22,30,27,29,28/E:(1,2)(3,4)/rA:55nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;;s2s5;s1s6d9;s3d5;s4d6;d7;s7;s8d14;d8s13;s11s13;s12;;s19;s14s19;s15s20;s21;s21;s22;s22;d17;d18;s18;s16;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;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;-3.2486,-.1286,0;-3.2543,1.8826,0;1.7371,0,0;1.7358,1.0057,0;;3.4735,1.0079,0;-2.3821,.3716,0;-4.1192,.3667,0;-4.1208,1.3724,0;-2.385,1.3773,0;-.8653,-.5012,0;4.3394,1.5081,0;-5.8569,.3639,0;-5.8584,1.3696,0;-4.9845,-.1347,0;-4.9876,1.8766,0;-6.1047,-1.4791,0;-4.3398,-.8991,0;-3.8614,3.2161,0;-6.1142,3.2157,0;-.8639,-1.5012,0;5.2056,1.0084,0;4.3391,2.5081,0;-1.5189,1.8773,0;.8679,2.0135,0;2.6037,-.9989,0;-.4337,1.2544,0;3.9078,-.2479,0;.8677,-.9978,0;2.5999,2.0124,0;-3.247,-.6286,0;-3.2557,2.3826,0;-6.3495,.4495,0;-6.0263,-.1065,0;-6.0308,1.839,0;-6.3507,1.2817,0;-6.4889,-1.159,0;-5.7206,-1.7992,0;-6.4248,-1.8632,0;-4.722,-1.2215,0;-3.9576,-.5768,0;-4.0174,-1.2813,0;-3.4787,2.8943,0;-4.2441,3.5379,0;-3.5396,3.5988,0;-6.4968,2.8938,0;-5.7316,3.5376,0;-6.4361,3.5983,0;4.7721,2.7582,0;
Duplicates	CHEMBL100261
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100261.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100261.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100261.sdf