CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15006 (12175)

Formula C₂₁H₁₁ClF₆N₂O₃

MW 488.78

InChIKey RYLHNOVXKPXDIP-CYSPOYASNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 6.67

logP 6.9942

PSA 67.43

MR 105.256

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.94724

PM7_Total_Energy_ev -7046.406

PM7_Electronic_Energy_ev -47349.7211

PM7_Dipole_Debye 6.93283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.27

PM7_LUMO_Energy_ev -1.473

PM7_COSMO_Area_square_ang 432.72

PM7_COSMO_Volue_cubic_ang 484.33

PM7_Electron_Affinity_ev 1.473

PM7_Ionization_Energy_ev 9.27

PM7_Energy_Gap_ev 7.797

PM7_Global_Hardness_ev 3.8985

PM7_Global_Softness_ev 0.25650891368475054

PM7_Chemical_Potential_ev -5.3715

PM7_Electronigativity_ev 5.3715

PM7_Back_Donation_Energy_ev -0.974625

PM7_Electrophilicity_ev 3.70052741439015

OPENEYE_Name ~{N}-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoro-phenyl]carbamoyl]-2,6-difluoro-benzamide

SMILES c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(cc2F)Oc3ccc(cc3Cl)C(F)(F)F)F

Canonical_SMILES O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F

InChI 1/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)/f/h29-30H

InChI_3D 1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)

AuxInfo 1/1/N:1,6,7,2,5,3,4,8,9,11,13,18,15,16,17,12,14,10,19,20,21,33,27,28,29,30,31,32,22,23,24,25,26/E:(2,3)(13,14)(23,24)(26,27,28)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOOFFFFFFClHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;s2d8;s3;s5d9;s4;s6d10;d7s10;s9d12;s8d14;s10;;s11;s12s20;s19s20;d19;d20;s13s14;s15;s16;s17;s21;s21;s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s23;/rC:-.8675,.4975,0;5.8881,9.3549,0;4.3434,4.4873,0;5.8808,8.3549,0;5.211,4.9847,0;;-.8675,1.5027,0;7.6232,9.3472,0;4.3522,6.4924,0;.8675,1.5027,0;6.7549,9.8537,0;3.4759,4.995,0;5.2198,5.9847,0;6.7491,7.8485,0;.8675,.4975,0;0,2.0104,0;3.4759,6.0002,0;7.6247,8.3421,0;1.735,2.0001,0;2.6054,3.4976,0;6.7578,10.8537,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;6.7417,6.8485,0;1.7328,-.0038,0;0,3.0104,0;2.6128,6.5053,0;7.7578,10.8507,0;5.7578,10.8566,0;6.7608,11.8536,0;8.4885,7.8383,0;-1.3001,.2469,0;5.4562,9.6068,0;4.3412,3.9873,0;5.4463,8.1075,0;5.6425,4.7322,0;0,-.5,0;-1.3012,1.7514,0;8.0566,9.5966,0;4.3567,6.9924,0;2.1761,4.7489,0;1.3057,3.2514,0;

Duplicates DB15006

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15006.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15006.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15006.sdf

Formula	C₂₁H₁₁ClF₆N₂O₃
MW	488.78
InChIKey	RYLHNOVXKPXDIP-CYSPOYASNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	6.67
logP	6.9942
PSA	67.43
MR	105.256
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.94724
PM7_Total_Energy_ev	-7046.406
PM7_Electronic_Energy_ev	-47349.7211
PM7_Dipole_Debye	6.93283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.27
PM7_LUMO_Energy_ev	-1.473
PM7_COSMO_Area_square_ang	432.72
PM7_COSMO_Volue_cubic_ang	484.33
PM7_Electron_Affinity_ev	1.473
PM7_Ionization_Energy_ev	9.27
PM7_Energy_Gap_ev	7.797
PM7_Global_Hardness_ev	3.8985
PM7_Global_Softness_ev	0.25650891368475054
PM7_Chemical_Potential_ev	-5.3715
PM7_Electronigativity_ev	5.3715
PM7_Back_Donation_Energy_ev	-0.974625
PM7_Electrophilicity_ev	3.70052741439015
OPENEYE_Name	~{N}-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluoro-phenyl]carbamoyl]-2,6-difluoro-benzamide
SMILES	c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(cc2F)Oc3ccc(cc3Cl)C(F)(F)F)F
Canonical_SMILES	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F
InChI	1/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)/f/h29-30H
InChI_3D	1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)
AuxInfo	1/1/N:1,6,7,2,5,3,4,8,9,11,13,18,15,16,17,12,14,10,19,20,21,33,27,28,29,30,31,32,22,23,24,25,26/E:(2,3)(13,14)(23,24)(26,27,28)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCCCNNOOOFFFFFFClHHHHHHHHHHH/rB:;;d2;d3;d1;s1;;;;s2d8;s3;s5d9;s4;s6d10;d7s10;s9d12;s8d14;s10;;s11;s12s20;s19s20;d19;d20;s13s14;s15;s16;s17;s21;s21;s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s23;/rC:-.8675,.4975,0;5.8881,9.3549,0;4.3434,4.4873,0;5.8808,8.3549,0;5.211,4.9847,0;;-.8675,1.5027,0;7.6232,9.3472,0;4.3522,6.4924,0;.8675,1.5027,0;6.7549,9.8537,0;3.4759,4.995,0;5.2198,5.9847,0;6.7491,7.8485,0;.8675,.4975,0;0,2.0104,0;3.4759,6.0002,0;7.6247,8.3421,0;1.735,2.0001,0;2.6054,3.4976,0;6.7578,10.8537,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;6.7417,6.8485,0;1.7328,-.0038,0;0,3.0104,0;2.6128,6.5053,0;7.7578,10.8507,0;5.7578,10.8566,0;6.7608,11.8536,0;8.4885,7.8383,0;-1.3001,.2469,0;5.4562,9.6068,0;4.3412,3.9873,0;5.4463,8.1075,0;5.6425,4.7322,0;0,-.5,0;-1.3012,1.7514,0;8.0566,9.5966,0;4.3567,6.9924,0;2.1761,4.7489,0;1.3057,3.2514,0;
Duplicates	DB15006
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15006.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15006.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015000-0000015249/DB15006.sdf