CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39386_s0 (12737)

Formula C₁₇H₇Cl₂F₉N₂O₃

MW 529.16

InChIKey YTYGAJLZOJPJGH-CYSPOYASNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 33

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

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 2

XLogP3 0

XLogP 6.41

logP 6.7085

PSA 67.43

MR 95.2359

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -504.3892

PM7_Total_Energy_ev -8165.76087

PM7_Electronic_Energy_ev -54562.74413

PM7_Dipole_Debye 7.16363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.792

PM7_LUMO_Energy_ev -1.569

PM7_COSMO_Area_square_ang 410.6

PM7_COSMO_Volue_cubic_ang 468.55

PM7_Electron_Affinity_ev 1.569

PM7_Ionization_Energy_ev 9.792

PM7_Energy_Gap_ev 8.223

PM7_Global_Hardness_ev 4.1115

PM7_Global_Softness_ev 0.24322023592362885

PM7_Chemical_Potential_ev -5.6805

PM7_Electronigativity_ev 5.6805

PM7_Back_Donation_Energy_ev -1.027875

PM7_Electrophilicity_ev 3.924125045603794

OPENEYE_Name ~{N}-[[3,5-dichloro-2-fluoro-4-[(2~{R})-1,1,2,3,3,3-hexafluoropropoxy]phenyl]carbamoyl]-2,6-difluoro-benzamide

SMILES c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(c(c2F)Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F

Canonical_SMILES O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)OC([C@H](C(F)(F)F)F)(F)F

InChI 1/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)/f/h29-30H

InChI_3D 1S/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)/t14-/m0/s1

AuxInfo 1/1/N:1,2,3,4,11,8,9,6,5,12,10,7,13,15,14,17,16,32,33,23,24,25,26,29,30,31,27,28,18,19,20,21,22/E:(2,3)(6,7)(20,21)(24,25,26)(27,28)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNNOOOFFFFFFFFFClClHHHHHHH/rB:d1;s1;;;d4;;s2d5;d3s5;s6;s4d7;s7d10;s5;;;s15;s15;s6s14;s13s14;d13;d14;s7s16;s8;s9;s10;s15;s16;s16;s17;s17;s17;s11;s12;s1;s2;s3;s4;s15;s18;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.3412,4.4937,0;.8675,1.5027,0;3.4759,4.995,0;5.2153,5.9926,0;.8675,.4975,0;0,2.0104,0;3.4803,6.0002,0;5.2109,4.9874,0;4.35,6.5041,0;1.735,2.0001,0;2.6054,3.4976,0;6.7519,8.8564,0;6.7446,7.8564,0;6.7593,9.8563,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;6.7372,6.8564,0;1.7328,-.0038,0;0,3.0104,0;2.615,6.5015,0;5.752,8.8637,0;7.7446,7.849,0;5.7446,7.8637,0;5.7593,9.8637,0;7.7593,9.849,0;6.7666,10.8563,0;6.074,4.4823,0;4.3544,7.5041,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.339,3.9937,0;7.2519,8.8527,0;2.1761,4.7489,0;1.3057,3.2514,0;

Duplicates ChEBI39386_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39386_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39386_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39386_s0.sdf

Formula	C₁₇H₇Cl₂F₉N₂O₃
MW	529.16
InChIKey	YTYGAJLZOJPJGH-CYSPOYASNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	33
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
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	2
XLogP3	0
XLogP	6.41
logP	6.7085
PSA	67.43
MR	95.2359
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-504.3892
PM7_Total_Energy_ev	-8165.76087
PM7_Electronic_Energy_ev	-54562.74413
PM7_Dipole_Debye	7.16363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.792
PM7_LUMO_Energy_ev	-1.569
PM7_COSMO_Area_square_ang	410.6
PM7_COSMO_Volue_cubic_ang	468.55
PM7_Electron_Affinity_ev	1.569
PM7_Ionization_Energy_ev	9.792
PM7_Energy_Gap_ev	8.223
PM7_Global_Hardness_ev	4.1115
PM7_Global_Softness_ev	0.24322023592362885
PM7_Chemical_Potential_ev	-5.6805
PM7_Electronigativity_ev	5.6805
PM7_Back_Donation_Energy_ev	-1.027875
PM7_Electrophilicity_ev	3.924125045603794
OPENEYE_Name	~{N}-[[3,5-dichloro-2-fluoro-4-[(2~{R})-1,1,2,3,3,3-hexafluoropropoxy]phenyl]carbamoyl]-2,6-difluoro-benzamide
SMILES	c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(c(c2F)Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F
Canonical_SMILES	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)OC([C@H](C(F)(F)F)F)(F)F
InChI	1/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)/f/h29-30H
InChI_3D	1S/C17H7Cl2F9N2O3/c18-5-4-8(29-15(32)30-13(31)9-6(20)2-1-3-7(9)21)11(22)10(19)12(5)33-17(27,28)14(23)16(24,25)26/h1-4,14H,(H2,29,30,31,32)/t14-/m0/s1
AuxInfo	1/1/N:1,2,3,4,11,8,9,6,5,12,10,7,13,15,14,17,16,32,33,23,24,25,26,29,30,31,27,28,18,19,20,21,22/E:(2,3)(6,7)(20,21)(24,25,26)(27,28)/F:m/E:m/rA:40cCCCCCCCCCCCCCCCCCNNOOOFFFFFFFFFClClHHHHHHH/rB:d1;s1;;;d4;;s2d5;d3s5;s6;s4d7;s7d10;s5;;;s15;s15;s6s14;s13s14;d13;d14;s7s16;s8;s9;s10;s15;s16;s16;s17;s17;s17;s11;s12;s1;s2;s3;s4;s15;s18;s19;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.3412,4.4937,0;.8675,1.5027,0;3.4759,4.995,0;5.2153,5.9926,0;.8675,.4975,0;0,2.0104,0;3.4803,6.0002,0;5.2109,4.9874,0;4.35,6.5041,0;1.735,2.0001,0;2.6054,3.4976,0;6.7519,8.8564,0;6.7446,7.8564,0;6.7593,9.8563,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;6.7372,6.8564,0;1.7328,-.0038,0;0,3.0104,0;2.615,6.5015,0;5.752,8.8637,0;7.7446,7.849,0;5.7446,7.8637,0;5.7593,9.8637,0;7.7593,9.849,0;6.7666,10.8563,0;6.074,4.4823,0;4.3544,7.5041,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;4.339,3.9937,0;7.2519,8.8527,0;2.1761,4.7489,0;1.3057,3.2514,0;
Duplicates	ChEBI39386_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39386_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39386_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39386_s0.sdf