CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI39370 (12728)

Formula C₂₀H₉Cl₃F₅N₃O₃

MW 540.67

InChIKey UISUNVFOGSJSKD-PUXXYCQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.95

logP 7.5569

PSA 80.32

MR 113.113

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -281.6794

PM7_Total_Energy_ev -7151.00966

PM7_Electronic_Energy_ev -49971.37487

PM7_Dipole_Debye 9.34222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.61

PM7_LUMO_Energy_ev -1.563

PM7_COSMO_Area_square_ang 453.22

PM7_COSMO_Volue_cubic_ang 517.66

PM7_Electron_Affinity_ev 1.563

PM7_Ionization_Energy_ev 9.61

PM7_Energy_Gap_ev 8.047

PM7_Global_Hardness_ev 4.0235

PM7_Global_Softness_ev 0.24853982850751832

PM7_Chemical_Potential_ev -5.5865

PM7_Electronigativity_ev 5.5865

PM7_Back_Donation_Energy_ev -1.005875

PM7_Electrophilicity_ev 3.8783375481545916

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

SMILES c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)Oc3c(cc(cn3)C(F)(F)F)Cl)Cl)F

Canonical_SMILES O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F

InChI 1/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)/f/h30-31H

InChI_3D 1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,15,16,14,12,13,8,11,18,17,19,20,33,34,32,27,28,29,30,31,21,22,23,24,25,26/E:(2,3)(5,6)(10,11)(13,14)(21,22)(24,25)(26,27,28)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFClClClHHHHHHHHH/rB:d1;s1;;;;;;d4s7;d5s6;;s2d8;d3s8;s4;s5d11;d6s11;d14;s8;;s9;d7s17;s10s19;s18s19;d18;d19;s11s17;s12;s13;s20;s20;s20;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s22;s23;/rC:3.5379,10.9974,0;4.3973,10.486,0;2.6622,10.5038,0;;2.6144,4.4976,0;.8793,4.5078,0;-.8675,1.5027,0;3.5142,8.9924,0;-.8675,.4975,0;1.7528,5.0052,0;1.7379,3.0001,0;4.3899,9.486,0;2.646,9.4988,0;.8675,.4975,0;2.6114,3.4976,0;.8675,3.5027,0;.8675,1.5027,0;3.5069,7.9924,0;2.6298,6.4988,0;-1.7328,-.0038,0;0,2.0104,0;1.7602,6.0052,0;2.6372,7.4988,0;4.3692,7.4861,0;3.4922,5.9925,0;1.735,2.0001,0;5.2514,8.9784,0;1.7748,9.0077,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;1.7328,-.0038,0;3.4752,2.9937,0;-.0015,3.0078,0;3.5438,11.4974,0;4.8329,10.7315,0;2.2326,10.7595,0;0,-.5,0;3.0489,4.7451,0;.4485,4.7616,0;-1.3012,1.7514,0;1.329,6.2584,0;2.206,7.752,0;

Duplicates ChEBI39370

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39370.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39370.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39370.sdf

Formula	C₂₀H₉Cl₃F₅N₃O₃
MW	540.67
InChIKey	UISUNVFOGSJSKD-PUXXYCQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.95
logP	7.5569
PSA	80.32
MR	113.113
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-281.6794
PM7_Total_Energy_ev	-7151.00966
PM7_Electronic_Energy_ev	-49971.37487
PM7_Dipole_Debye	9.34222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.61
PM7_LUMO_Energy_ev	-1.563
PM7_COSMO_Area_square_ang	453.22
PM7_COSMO_Volue_cubic_ang	517.66
PM7_Electron_Affinity_ev	1.563
PM7_Ionization_Energy_ev	9.61
PM7_Energy_Gap_ev	8.047
PM7_Global_Hardness_ev	4.0235
PM7_Global_Softness_ev	0.24853982850751832
PM7_Chemical_Potential_ev	-5.5865
PM7_Electronigativity_ev	5.5865
PM7_Back_Donation_Energy_ev	-1.005875
PM7_Electrophilicity_ev	3.8783375481545916
OPENEYE_Name	~{N}-[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]carbamoyl]-2,6-difluoro-benzamide
SMILES	c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)Oc3c(cc(cn3)C(F)(F)F)Cl)Cl)F
Canonical_SMILES	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F
InChI	1/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)/f/h30-31H
InChI_3D	1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,15,16,14,12,13,8,11,18,17,19,20,33,34,32,27,28,29,30,31,21,22,23,24,25,26/E:(2,3)(5,6)(10,11)(13,14)(21,22)(24,25)(26,27,28)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCNNNOOOFFFFFClClClHHHHHHHHH/rB:d1;s1;;;;;;d4s7;d5s6;;s2d8;d3s8;s4;s5d11;d6s11;d14;s8;;s9;d7s17;s10s19;s18s19;d18;d19;s11s17;s12;s13;s20;s20;s20;s14;s15;s16;s1;s2;s3;s4;s5;s6;s7;s22;s23;/rC:3.5379,10.9974,0;4.3973,10.486,0;2.6622,10.5038,0;;2.6144,4.4976,0;.8793,4.5078,0;-.8675,1.5027,0;3.5142,8.9924,0;-.8675,.4975,0;1.7528,5.0052,0;1.7379,3.0001,0;4.3899,9.486,0;2.646,9.4988,0;.8675,.4975,0;2.6114,3.4976,0;.8675,3.5027,0;.8675,1.5027,0;3.5069,7.9924,0;2.6298,6.4988,0;-1.7328,-.0038,0;0,2.0104,0;1.7602,6.0052,0;2.6372,7.4988,0;4.3692,7.4861,0;3.4922,5.9925,0;1.735,2.0001,0;5.2514,8.9784,0;1.7748,9.0077,0;-1.2315,-.8691,0;-2.2341,.8615,0;-2.5981,-.505,0;1.7328,-.0038,0;3.4752,2.9937,0;-.0015,3.0078,0;3.5438,11.4974,0;4.8329,10.7315,0;2.2326,10.7595,0;0,-.5,0;3.0489,4.7451,0;.4485,4.7616,0;-1.3012,1.7514,0;1.329,6.2584,0;2.206,7.752,0;
Duplicates	ChEBI39370
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39370.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39370.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39370.sdf