CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07870 (7371)

Formula C₁₅H₁₁ClF₃NO₄

MW 361.71

InChIKey GOCUAJYOYBLQRH-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 4.398

PSA 68.65

MR 78.6428

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.17347

PM7_Total_Energy_ev -5021.96923

PM7_Electronic_Energy_ev -31061.8578

PM7_Dipole_Debye 2.21745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.759

PM7_LUMO_Energy_ev -1.369

PM7_COSMO_Area_square_ang 340.51

PM7_COSMO_Volue_cubic_ang 373.45

PM7_Electron_Affinity_ev 1.369

PM7_Ionization_Energy_ev 9.759

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -5.564

PM7_Electronigativity_ev 5.564

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 3.6898803337306316

OPENEYE_Name (2~{R})-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]oxy]phenoxy]propanoic acid

SMILES c1cc(ccc1Oc2c(cc(cn2)C(F)(F)F)Cl)OC(C(=O)O)C

Canonical_SMILES OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C

InChI 1/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1

AuxInfo 1/1/N:13,3,4,1,2,5,6,14,7,9,8,10,11,12,15,24,21,22,23,16,17,18,20,19/E:(2,3)(4,5)(17,18,19)(21,22)/F:13,3,4,1,2,5,6,14,7,9,8,10,11,12,15,24,21,22,23,16,18,17,20,19/E:(2,3)(4,5)(17,18,19)/rA:35cCCCCCCCCCCCCCCCNOOOOFFFClHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d10;;;s12s13;s7;d6s11;d12;s12;s8s11;s9s14;s15;s15;s15;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s18;/rC:2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;;-.8675,1.5027,0;-.8675,.4975,0;1.7379,3.0001,0;1.7439,5.0105,0;.8675,.4975,0;.8675,1.5027,0;.0177,7.0156,0;1.3848,7.3776,0;.8823,6.5131,0;-1.7328,-.0038,0;0,2.0104,0;.0207,8.0156,0;-.8498,6.5182,0;1.735,2.0001,0;1.7468,6.0105,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;1.7328,-.0038,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;0,-.5,0;-1.3012,1.7514,0;.9526,7.6289,0;1.8171,7.1263,0;1.6361,7.8099,0;.631,6.0808,0;-1.282,6.7695,0;

Duplicates DB07870

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07870.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07870.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07870.sdf

Formula	C₁₅H₁₁ClF₃NO₄
MW	361.71
InChIKey	GOCUAJYOYBLQRH-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	4.398
PSA	68.65
MR	78.6428
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.17347
PM7_Total_Energy_ev	-5021.96923
PM7_Electronic_Energy_ev	-31061.8578
PM7_Dipole_Debye	2.21745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.759
PM7_LUMO_Energy_ev	-1.369
PM7_COSMO_Area_square_ang	340.51
PM7_COSMO_Volue_cubic_ang	373.45
PM7_Electron_Affinity_ev	1.369
PM7_Ionization_Energy_ev	9.759
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-5.564
PM7_Electronigativity_ev	5.564
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	3.6898803337306316
OPENEYE_Name	(2~{R})-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]oxy]phenoxy]propanoic acid
SMILES	c1cc(ccc1Oc2c(cc(cn2)C(F)(F)F)Cl)OC(C(=O)O)C
Canonical_SMILES	OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C
InChI	1/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1
AuxInfo	1/1/N:13,3,4,1,2,5,6,14,7,9,8,10,11,12,15,24,21,22,23,16,17,18,20,19/E:(2,3)(4,5)(17,18,19)(21,22)/F:13,3,4,1,2,5,6,14,7,9,8,10,11,12,15,24,21,22,23,16,18,17,20,19/E:(2,3)(4,5)(17,18,19)/rA:35cCCCCCCCCCCCCCCCNOOOOFFFClHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d10;;;s12s13;s7;d6s11;d12;s12;s8s11;s9s14;s15;s15;s15;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;s14;s18;/rC:2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;;-.8675,1.5027,0;-.8675,.4975,0;1.7379,3.0001,0;1.7439,5.0105,0;.8675,.4975,0;.8675,1.5027,0;.0177,7.0156,0;1.3848,7.3776,0;.8823,6.5131,0;-1.7328,-.0038,0;0,2.0104,0;.0207,8.0156,0;-.8498,6.5182,0;1.735,2.0001,0;1.7468,6.0105,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;1.7328,-.0038,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;0,-.5,0;-1.3012,1.7514,0;.9526,7.6289,0;1.8171,7.1263,0;1.6361,7.8099,0;.631,6.0808,0;-1.282,6.7695,0;
Duplicates	DB07870
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07870.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07870.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/DB07870.sdf