CompChem-Database: compound details

CompChem-Database: details for selected entry

DB16825 (13116)

Formula C₁₆H₁₁Cl₂FO₂

MW 325.17

InChIKey LIYLTQQDABRNRX-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

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 4.82

logP 4.9157

PSA 37.3

MR 80.7838

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.08357

PM7_Total_Energy_ev -3702.96718

PM7_Electronic_Energy_ev -23287.86212

PM7_Dipole_Debye 4.36345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.65

PM7_LUMO_Energy_ev -1.089

PM7_COSMO_Area_square_ang 316.14

PM7_COSMO_Volue_cubic_ang 352.33

PM7_Electron_Affinity_ev 1.089

PM7_Ionization_Energy_ev 9.65

PM7_Energy_Gap_ev 8.561

PM7_Global_Hardness_ev 4.2805

PM7_Global_Softness_ev 0.2336175680411167

PM7_Chemical_Potential_ev -5.3695

PM7_Electronigativity_ev 5.3695

PM7_Back_Donation_Energy_ev -1.070125

PM7_Electrophilicity_ev 3.3677759899544446

OPENEYE_Name 1-[4-(3,4-dichlorophenyl)-3-fluoro-phenyl]cyclopropanecarboxylic acid

SMILES c1cc(cc(c1c2ccc(c(c2)Cl)Cl)F)C3(CC3)C(=O)O

Canonical_SMILES OC(=O)C1(CC1)c1ccc(c(c1)F)c1ccc(c(c1)Cl)Cl

InChI 1/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)/f/h20H

InChI_3D 1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)

AuxInfo 1/1/N:2,3,1,4,14,15,5,6,7,9,8,11,12,10,13,16,20,21,19,17,18/E:(5,6)(20,21)/F:2,3,1,4,14,15,5,6,7,9,8,11,12,10,13,16,20,21,19,18,17/E:(5,6)/rA:32nCCCCCCCCCCCCCCCCOOFClClHHHHHHHHHHH/rB:;d1;d2;;;s2d5;s1s7;s3d6;s6d8;s4;s5d11;;;s14;s9s13s14s15;d13;s13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s18;/rC:-.8675,.4975,0;-2.6003,1.4988,0;;-3.47,1.9925,0;-1.7394,3.0053,0;.8675,1.5027,0;-1.735,2.0001,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4744,2.9977,0;-2.6091,3.5092,0;3.0262,.3849,0;2.0384,-1.3209,0;3.0235,-1.149,0;2.3818,-.3797,0;4.0107,.2092,0;2.6862,1.3254,0;0,3.0104,0;-4.3441,3.4913,0;-2.6135,4.5092,0;-1.3001,.2469,0;-2.5981,.9988,0;0,-.5,0;-3.9015,1.74,0;-1.3068,3.256,0;1.3012,1.7514,0;2.0377,-1.8209,0;1.5461,-1.2336,0;3.4572,-.9001,0;3.1935,-1.6193,0;3.0085,1.7077,0;

Duplicates DB16825

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16825.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16825.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16825.sdf

Formula	C₁₆H₁₁Cl₂FO₂
MW	325.17
InChIKey	LIYLTQQDABRNRX-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
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	4.82
logP	4.9157
PSA	37.3
MR	80.7838
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.08357
PM7_Total_Energy_ev	-3702.96718
PM7_Electronic_Energy_ev	-23287.86212
PM7_Dipole_Debye	4.36345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.65
PM7_LUMO_Energy_ev	-1.089
PM7_COSMO_Area_square_ang	316.14
PM7_COSMO_Volue_cubic_ang	352.33
PM7_Electron_Affinity_ev	1.089
PM7_Ionization_Energy_ev	9.65
PM7_Energy_Gap_ev	8.561
PM7_Global_Hardness_ev	4.2805
PM7_Global_Softness_ev	0.2336175680411167
PM7_Chemical_Potential_ev	-5.3695
PM7_Electronigativity_ev	5.3695
PM7_Back_Donation_Energy_ev	-1.070125
PM7_Electrophilicity_ev	3.3677759899544446
OPENEYE_Name	1-[4-(3,4-dichlorophenyl)-3-fluoro-phenyl]cyclopropanecarboxylic acid
SMILES	c1cc(cc(c1c2ccc(c(c2)Cl)Cl)F)C3(CC3)C(=O)O
Canonical_SMILES	OC(=O)C1(CC1)c1ccc(c(c1)F)c1ccc(c(c1)Cl)Cl
InChI	1/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)/f/h20H
InChI_3D	1S/C16H11Cl2FO2/c17-12-4-1-9(7-13(12)18)11-3-2-10(8-14(11)19)16(5-6-16)15(20)21/h1-4,7-8H,5-6H2,(H,20,21)
AuxInfo	1/1/N:2,3,1,4,14,15,5,6,7,9,8,11,12,10,13,16,20,21,19,17,18/E:(5,6)(20,21)/F:2,3,1,4,14,15,5,6,7,9,8,11,12,10,13,16,20,21,19,18,17/E:(5,6)/rA:32nCCCCCCCCCCCCCCCCOOFClClHHHHHHHHHHH/rB:;d1;d2;;;s2d5;s1s7;s3d6;s6d8;s4;s5d11;;;s14;s9s13s14s15;d13;s13;s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s18;/rC:-.8675,.4975,0;-2.6003,1.4988,0;;-3.47,1.9925,0;-1.7394,3.0053,0;.8675,1.5027,0;-1.735,2.0001,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-3.4744,2.9977,0;-2.6091,3.5092,0;3.0262,.3849,0;2.0384,-1.3209,0;3.0235,-1.149,0;2.3818,-.3797,0;4.0107,.2092,0;2.6862,1.3254,0;0,3.0104,0;-4.3441,3.4913,0;-2.6135,4.5092,0;-1.3001,.2469,0;-2.5981,.9988,0;0,-.5,0;-3.9015,1.74,0;-1.3068,3.256,0;1.3012,1.7514,0;2.0377,-1.8209,0;1.5461,-1.2336,0;3.4572,-.9001,0;3.1935,-1.6193,0;3.0085,1.7077,0;
Duplicates	DB16825
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16825.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16825.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/DB16825.sdf