CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9339 (4235)

Formula C₁₁H₁₀Cl₂F₂N₄O₃S

MW 387.19

InChIKey OORLZFUTLGXMEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.34

logP 3.5696

PSA 94.37

MR 82.4437

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.19787

PM7_Total_Energy_ev -4757.61504

PM7_Electronic_Energy_ev -31304.73006

PM7_Dipole_Debye 3.95759

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev -1.258

PM7_COSMO_Area_square_ang 324.38

PM7_COSMO_Volue_cubic_ang 370.11

PM7_Electron_Affinity_ev 1.258

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 8.07

PM7_Global_Hardness_ev 4.035

PM7_Global_Softness_ev 0.24783147459727387

PM7_Chemical_Potential_ev -5.293

PM7_Electronigativity_ev 5.293

PM7_Back_Donation_Energy_ev -1.00875

PM7_Electrophilicity_ev 3.47160458488228

OPENEYE_Name ~{N}-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide

SMILES c1c(c(cc(c1NS(=O)(=O)C)Cl)Cl)n2c(=O)n(c(n2)C)C(F)F

Canonical_SMILES Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C

InChI 1/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3

InChI_3D 1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3

AuxInfo 1/0/N:9,10,2,1,7,6,5,4,3,11,8,23,22,19,20,12,15,14,13,16,17,18,21/E:(14,15)(21,22)/CRV:23.6/rA:33nCCCCCCCCCCCNNNNOOOFFSClClHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s7;;;d7;s3s8s12;s7s8s11;s4;d8;;;s11;s11;s10s15d17d18;s5;s6;s1;s2;s9;s9;s9;s10;s10;s10;s11;s15;/rC:.3645,3.0414,0;-1.372,4.044,0;-.5022,2.5426,0;.363,4.0466,0;-1.3705,3.0388,0;-.5053,4.553,0;;-1.308,.9518,0;.5868,-.8097,0;1.2326,6.5454,0;-1.5903,-.8082,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;1.2297,4.5454,0;-2.2592,1.2604,0;2.2311,5.544,0;.2311,5.5468,0;-.7821,-1.3971,0;-2.3986,-.2194,0;1.2311,5.5454,0;-2.235,2.5362,0;-.5068,5.553,0;.7975,2.7915,0;-1.8062,4.292,0;.1819,-1.1031,0;.9917,-.5163,0;.8802,-1.2146,0;.7326,6.5461,0;1.7326,6.5447,0;1.2333,7.0454,0;-1.8848,-1.2124,0;1.6624,4.2948,0;

Duplicates ChEBI9339

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9339.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9339.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9339.sdf

Formula	C₁₁H₁₀Cl₂F₂N₄O₃S
MW	387.19
InChIKey	OORLZFUTLGXMEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.34
logP	3.5696
PSA	94.37
MR	82.4437
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.19787
PM7_Total_Energy_ev	-4757.61504
PM7_Electronic_Energy_ev	-31304.73006
PM7_Dipole_Debye	3.95759
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	-1.258
PM7_COSMO_Area_square_ang	324.38
PM7_COSMO_Volue_cubic_ang	370.11
PM7_Electron_Affinity_ev	1.258
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	8.07
PM7_Global_Hardness_ev	4.035
PM7_Global_Softness_ev	0.24783147459727387
PM7_Chemical_Potential_ev	-5.293
PM7_Electronigativity_ev	5.293
PM7_Back_Donation_Energy_ev	-1.00875
PM7_Electrophilicity_ev	3.47160458488228
OPENEYE_Name	~{N}-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide
SMILES	c1c(c(cc(c1NS(=O)(=O)C)Cl)Cl)n2c(=O)n(c(n2)C)C(F)F
Canonical_SMILES	Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
InChI	1/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3
InChI_3D	1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3
AuxInfo	1/0/N:9,10,2,1,7,6,5,4,3,11,8,23,22,19,20,12,15,14,13,16,17,18,21/E:(14,15)(21,22)/CRV:23.6/rA:33nCCCCCCCCCCCNNNNOOOFFSClClHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;s7;;;d7;s3s8s12;s7s8s11;s4;d8;;;s11;s11;s10s15d17d18;s5;s6;s1;s2;s9;s9;s9;s10;s10;s10;s11;s15;/rC:.3645,3.0414,0;-1.372,4.044,0;-.5022,2.5426,0;.363,4.0466,0;-1.3705,3.0388,0;-.5053,4.553,0;;-1.308,.9518,0;.5868,-.8097,0;1.2326,6.5454,0;-1.5903,-.8082,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;1.2297,4.5454,0;-2.2592,1.2604,0;2.2311,5.544,0;.2311,5.5468,0;-.7821,-1.3971,0;-2.3986,-.2194,0;1.2311,5.5454,0;-2.235,2.5362,0;-.5068,5.553,0;.7975,2.7915,0;-1.8062,4.292,0;.1819,-1.1031,0;.9917,-.5163,0;.8802,-1.2146,0;.7326,6.5461,0;1.7326,6.5447,0;1.2333,7.0454,0;-1.8848,-1.2124,0;1.6624,4.2948,0;
Duplicates	ChEBI9339
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9339.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9339.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9339.sdf