CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39383 (12734)

Formula C₁₆H₈Cl₂F₆N₂O₃

MW 461.16

InChIKey RGNPBRKPHBKNKX-SPEPDGBUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 8

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 5.85

logP 5.9341

PSA 67.43

MR 90.3309

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.18216

PM7_Total_Energy_ev -6659.13779

PM7_Electronic_Energy_ev -42460.70455

PM7_Dipole_Debye 10.03774

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.655

PM7_LUMO_Energy_ev -1.556

PM7_COSMO_Area_square_ang 382.67

PM7_COSMO_Volue_cubic_ang 425.91

PM7_Electron_Affinity_ev 1.556

PM7_Ionization_Energy_ev 9.655

PM7_Energy_Gap_ev 8.099

PM7_Global_Hardness_ev 4.0495

PM7_Global_Softness_ev 0.24694406716878628

PM7_Chemical_Potential_ev -5.6055

PM7_Electronigativity_ev 5.6055

PM7_Back_Donation_Energy_ev -1.012375

PM7_Electrophilicity_ev 3.879692585504383

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

SMILES c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OC(C(F)F)(F)F)Cl)F

Canonical_SMILES O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)OC(C(F)F)(F)F

InChI 1/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)/f/h25-26H

InChI_3D 1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)

AuxInfo 1/1/N:1,2,3,4,5,7,11,12,9,10,6,8,13,15,14,16,28,29,22,23,24,25,26,27,17,18,19,20,21/E:(2,3)(4,5)(7,8)(9,10)(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNOOOFFFFFFClClHHHHHHHH/rB:d1;s1;;;;d4s5;;s2d6;d3s6;s4d8;d5s8;s6;;;s15;s7s14;s13s14;d13;d14;s8s16;s9;s10;s15;s15;s16;s16;s11;s12;s1;s2;s3;s4;s5;s15;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.3412,4.4937,0;3.4803,6.0002,0;.8675,1.5027,0;3.4759,4.995,0;5.2153,5.9926,0;.8675,.4975,0;0,2.0104,0;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;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;5.752,8.8637,0;7.7519,8.849,0;7.7446,7.849,0;5.7446,7.8637,0;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;3.0477,6.2508,0;6.7556,9.3563,0;2.1761,4.7489,0;1.3057,3.2514,0;

Duplicates ChEBI39383

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39383.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39383.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39383.sdf

Formula	C₁₆H₈Cl₂F₆N₂O₃
MW	461.16
InChIKey	RGNPBRKPHBKNKX-SPEPDGBUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	8
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	5.85
logP	5.9341
PSA	67.43
MR	90.3309
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.18216
PM7_Total_Energy_ev	-6659.13779
PM7_Electronic_Energy_ev	-42460.70455
PM7_Dipole_Debye	10.03774
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.655
PM7_LUMO_Energy_ev	-1.556
PM7_COSMO_Area_square_ang	382.67
PM7_COSMO_Volue_cubic_ang	425.91
PM7_Electron_Affinity_ev	1.556
PM7_Ionization_Energy_ev	9.655
PM7_Energy_Gap_ev	8.099
PM7_Global_Hardness_ev	4.0495
PM7_Global_Softness_ev	0.24694406716878628
PM7_Chemical_Potential_ev	-5.6055
PM7_Electronigativity_ev	5.6055
PM7_Back_Donation_Energy_ev	-1.012375
PM7_Electrophilicity_ev	3.879692585504383
OPENEYE_Name	~{N}-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluoro-benzamide
SMILES	c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OC(C(F)F)(F)F)Cl)F
Canonical_SMILES	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)OC(C(F)F)(F)F
InChI	1/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)/f/h25-26H
InChI_3D	1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
AuxInfo	1/1/N:1,2,3,4,5,7,11,12,9,10,6,8,13,15,14,16,28,29,22,23,24,25,26,27,17,18,19,20,21/E:(2,3)(4,5)(7,8)(9,10)(17,18)(19,20)(21,22)(23,24)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNOOOFFFFFFClClHHHHHHHH/rB:d1;s1;;;;d4s5;;s2d6;d3s6;s4d8;d5s8;s6;;;s15;s7s14;s13s14;d13;d14;s8s16;s9;s10;s15;s15;s16;s16;s11;s12;s1;s2;s3;s4;s5;s15;s17;s18;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.3412,4.4937,0;3.4803,6.0002,0;.8675,1.5027,0;3.4759,4.995,0;5.2153,5.9926,0;.8675,.4975,0;0,2.0104,0;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;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;5.752,8.8637,0;7.7519,8.849,0;7.7446,7.849,0;5.7446,7.8637,0;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;3.0477,6.2508,0;6.7556,9.3563,0;2.1761,4.7489,0;1.3057,3.2514,0;
Duplicates	ChEBI39383
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39383.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39383.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39383.sdf