CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39387 (12738)

Formula C₁₄H₆Cl₂F₄N₂O₂

MW 381.12

InChIKey CJDWRQLODFKPEL-XBTAAFKLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.02

logP 4.9756

PSA 58.2

MR 78.7059

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.28964

PM7_Total_Energy_ev -5159.24033

PM7_Electronic_Energy_ev -30540.14372

PM7_Dipole_Debye 8.13592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev -1.55

PM7_COSMO_Area_square_ang 331.72

PM7_COSMO_Volue_cubic_ang 356.35

PM7_Electron_Affinity_ev 1.55

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -5.637

PM7_Electronigativity_ev 5.637

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 3.887419745534622

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

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

Canonical_SMILES O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F

InChI 1/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)/f/h21-22H

InChI_3D 1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)

AuxInfo 1/1/N:1,2,3,4,11,7,8,6,5,12,10,9,13,14,23,24,19,20,22,21,15,16,17,18/E:(2,3)(6,7)(17,18)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNOOFFFFClClHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s6;;s4d10;d9s10;s5;;s6s14;s13s14;d13;d14;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.3412,4.4937,0;.8675,1.5027,0;3.4759,4.995,0;.8675,.4975,0;0,2.0104,0;3.4803,6.0002,0;5.2153,5.9926,0;5.2109,4.9874,0;4.35,6.5041,0;1.735,2.0001,0;2.6054,3.4976,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;1.7328,-.0038,0;0,3.0104,0;2.615,6.5015,0;6.085,6.4862,0;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;2.1761,4.7489,0;1.3057,3.2514,0;

Duplicates ChEBI39387

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39387.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39387.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39387.sdf

Formula	C₁₄H₆Cl₂F₄N₂O₂
MW	381.12
InChIKey	CJDWRQLODFKPEL-XBTAAFKLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.02
logP	4.9756
PSA	58.2
MR	78.7059
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.28964
PM7_Total_Energy_ev	-5159.24033
PM7_Electronic_Energy_ev	-30540.14372
PM7_Dipole_Debye	8.13592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	-1.55
PM7_COSMO_Area_square_ang	331.72
PM7_COSMO_Volue_cubic_ang	356.35
PM7_Electron_Affinity_ev	1.55
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-5.637
PM7_Electronigativity_ev	5.637
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	3.887419745534622
OPENEYE_Name	~{N}-[(3,5-dichloro-2,4-difluoro-phenyl)carbamoyl]-2,6-difluoro-benzamide
SMILES	c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(c(c2F)Cl)F)Cl)F
Canonical_SMILES	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F
InChI	1/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)/f/h21-22H
InChI_3D	1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
AuxInfo	1/1/N:1,2,3,4,11,7,8,6,5,12,10,9,13,14,23,24,19,20,22,21,15,16,17,18/E:(2,3)(6,7)(17,18)/F:m/E:m/rA:30nCCCCCCCCCCCCCCNNOOFFFFClClHHHHHH/rB:d1;s1;;;d4;s2d5;d3s5;s6;;s4d10;d9s10;s5;;s6s14;s13s14;d13;d14;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s15;s16;/rC:-.8675,.4975,0;;-.8675,1.5027,0;4.3412,4.4937,0;.8675,1.5027,0;3.4759,4.995,0;.8675,.4975,0;0,2.0104,0;3.4803,6.0002,0;5.2153,5.9926,0;5.2109,4.9874,0;4.35,6.5041,0;1.735,2.0001,0;2.6054,3.4976,0;2.6084,4.4976,0;1.7379,3.0001,0;2.5995,1.4976,0;3.47,2.995,0;1.7328,-.0038,0;0,3.0104,0;2.615,6.5015,0;6.085,6.4862,0;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;2.1761,4.7489,0;1.3057,3.2514,0;
Duplicates	ChEBI39387
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39387.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39387.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39387.sdf