CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07031 (6377)

Formula C₂₃H₂₆FNO₄

MW 399.46

InChIKey AANFHDFOMFRLLR-HRNBZBKQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.92

logP 4.618

PSA 86.63

MR 109.747

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -204.34631

PM7_Total_Energy_ev -5010.26932

PM7_Electronic_Energy_ev -41571.37114

PM7_Dipole_Debye 2.164

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.474

PM7_LUMO_Energy_ev -1.14

PM7_COSMO_Area_square_ang 395.76

PM7_COSMO_Volue_cubic_ang 482.77

PM7_Electron_Affinity_ev 1.14

PM7_Ionization_Energy_ev 9.474

PM7_Energy_Gap_ev 8.334

PM7_Global_Hardness_ev 4.167

PM7_Global_Softness_ev 0.23998080153587714

PM7_Chemical_Potential_ev -5.307

PM7_Electronigativity_ev 5.307

PM7_Back_Donation_Energy_ev -1.04175

PM7_Electrophilicity_ev 3.379439524838013

OPENEYE_Name 3-fluoro-4-[[(2~{R})-2-hydroxy-2-(1,1,4,4-tetramethyltetralin-6-yl)acetyl]amino]benzoic acid

SMILES c1cc(c(cc1C(=O)O)F)NC(=O)C(c2ccc3c(c2)C(CCC3(C)C)(C)C)O

Canonical_SMILES O[C@H](c1ccc2c(c1)C(C)(C)CCC2(C)C)C(=O)Nc1ccc(cc1F)C(=O)O

InChI 1/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/f/h25,28H

InChI_3D 1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m1/s1

AuxInfo 1/1/N:19,20,21,22,3,1,2,4,15,16,6,5,10,7,8,9,12,11,23,14,13,17,18,29,24,28,26,25,27/E:(1,2)(3,4)(28,29)/F:19,20,21,22,3,1,2,4,15,16,6,5,10,7,8,9,12,11,23,14,13,17,18,29,24,28,26,27,25/E:(1,2)(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2;s6d8;s3d6;s4;s5d11;s7;;;s15;s8s15;s9s16;s17;s17;s18;s18;s10s14;s11s14;d13;d14;s13;s23;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s27;s28;/rC:-4.3344,3.4984,0;.8679,-.4978,0;;-3.4669,3.0009,0;-5.202,1.9958,0;.8679,1.5135,0;-5.2019,3.001,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-3.467,1.9957,0;-4.3345,1.488,0;-6.0672,3.5023,0;-1.7349,2.0007,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-.8675,1.5032,0;-2.5995,1.4982,0;-6.0657,4.5023,0;-1.7378,3.0007,0;-6.934,3.0036,0;-.37,2.3707,0;-4.3346,.488,0;-4.3344,3.9984,0;.8677,-.9978,0;-.4327,-.2506,0;-3.0343,3.2515,0;-5.6357,1.7471,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-1.1162,1.0695,0;-2.5981,.9982,0;-7.3666,3.2542,0;-.6212,2.8029,0;

Duplicates DB07031;DB07294

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07031.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07031.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07031.sdf

Formula	C₂₃H₂₆FNO₄
MW	399.46
InChIKey	AANFHDFOMFRLLR-HRNBZBKQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.92
logP	4.618
PSA	86.63
MR	109.747
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-204.34631
PM7_Total_Energy_ev	-5010.26932
PM7_Electronic_Energy_ev	-41571.37114
PM7_Dipole_Debye	2.164
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.474
PM7_LUMO_Energy_ev	-1.14
PM7_COSMO_Area_square_ang	395.76
PM7_COSMO_Volue_cubic_ang	482.77
PM7_Electron_Affinity_ev	1.14
PM7_Ionization_Energy_ev	9.474
PM7_Energy_Gap_ev	8.334
PM7_Global_Hardness_ev	4.167
PM7_Global_Softness_ev	0.23998080153587714
PM7_Chemical_Potential_ev	-5.307
PM7_Electronigativity_ev	5.307
PM7_Back_Donation_Energy_ev	-1.04175
PM7_Electrophilicity_ev	3.379439524838013
OPENEYE_Name	3-fluoro-4-[[(2~{R})-2-hydroxy-2-(1,1,4,4-tetramethyltetralin-6-yl)acetyl]amino]benzoic acid
SMILES	c1cc(c(cc1C(=O)O)F)NC(=O)C(c2ccc3c(c2)C(CCC3(C)C)(C)C)O
Canonical_SMILES	O[C@H](c1ccc2c(c1)C(C)(C)CCC2(C)C)C(=O)Nc1ccc(cc1F)C(=O)O
InChI	1/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/f/h25,28H
InChI_3D	1S/C23H26FNO4/c1-22(2)9-10-23(3,4)16-11-13(5-7-15(16)22)19(26)20(27)25-18-8-6-14(21(28)29)12-17(18)24/h5-8,11-12,19,26H,9-10H2,1-4H3,(H,25,27)(H,28,29)/t19-/m1/s1
AuxInfo	1/1/N:19,20,21,22,3,1,2,4,15,16,6,5,10,7,8,9,12,11,23,14,13,17,18,29,24,28,26,25,27/E:(1,2)(3,4)(28,29)/F:19,20,21,22,3,1,2,4,15,16,6,5,10,7,8,9,12,11,23,14,13,17,18,29,24,28,26,27,25/E:(1,2)(3,4)/rA:55cCCCCCCCCCCCCCCCCCCCCCCCNOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;;;s1d5;s2;s6d8;s3d6;s4;s5d11;s7;;;s15;s8s15;s9s16;s17;s17;s18;s18;s10s14;s11s14;d13;d14;s13;s23;s12;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s27;s28;/rC:-4.3344,3.4984,0;.8679,-.4978,0;;-3.4669,3.0009,0;-5.202,1.9958,0;.8679,1.5135,0;-5.2019,3.001,0;1.7371,0,0;1.7358,1.0057,0;0,1.0057,0;-3.467,1.9957,0;-4.3345,1.488,0;-6.0672,3.5023,0;-1.7349,2.0007,0;3.4748,.0022,0;3.4735,1.0079,0;2.6038,-.4989,0;2.6012,1.5124,0;3.7279,-1.8401,0;1.9613,-1.2652,0;1.9555,2.276,0;3.724,2.8547,0;-.8675,1.5032,0;-2.5995,1.4982,0;-6.0657,4.5023,0;-1.7378,3.0007,0;-6.934,3.0036,0;-.37,2.3707,0;-4.3346,.488,0;-4.3344,3.9984,0;.8677,-.9978,0;-.4327,-.2506,0;-3.0343,3.2515,0;-5.6357,1.7471,0;.8679,2.0135,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;3.966,.9214,0;4.1111,-1.519,0;3.3447,-2.1613,0;4.0491,-2.2234,0;2.3444,-1.5864,0;1.5781,-.9439,0;1.64,-1.6483,0;1.5737,1.9531,0;2.3373,2.5988,0;1.6326,2.6578,0;3.3405,3.1755,0;4.1075,2.5339,0;4.0448,3.2382,0;-1.1162,1.0695,0;-2.5981,.9982,0;-7.3666,3.2542,0;-.6212,2.8029,0;
Duplicates	DB07031;DB07294
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07031.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07031.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07031.sdf