CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184678 (99372)

Formula C₁₁H₁₀Cl₂F₂N₄O₄S

MW 403.19

InChIKey JZJKMWPTUGSZCH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.21

logP 2.7535

PSA 114.6

MR 83.6055

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -189.19229

PM7_Total_Energy_ev -5052.61535

PM7_Electronic_Energy_ev -33779.96809

PM7_Dipole_Debye 4.12276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.482

PM7_LUMO_Energy_ev -1.396

PM7_COSMO_Area_square_ang 331.08

PM7_COSMO_Volue_cubic_ang 381.88

PM7_Electron_Affinity_ev 1.396

PM7_Ionization_Energy_ev 9.482

PM7_Energy_Gap_ev 8.086

PM7_Global_Hardness_ev 4.043

PM7_Global_Softness_ev 0.24734108335394508

PM7_Chemical_Potential_ev -5.439

PM7_Electronigativity_ev 5.439

PM7_Back_Donation_Energy_ev -1.01075

PM7_Electrophilicity_ev 3.6585111303487508

OPENEYE_Name ~{N}-[2,4-dichloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-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)CO)C(F)F

Canonical_SMILES OCc1nn(c(=O)n1C(F)F)c1cc(NS(=O)(=O)C)c(cc1Cl)Cl

InChI 1/C11H10Cl2F2N4O4S/c1-24(22,23)17-7-3-8(6(13)2-5(7)12)19-11(21)18(10(14)15)9(4-20)16-19/h2-3,10,17,20H,4H2,1H3

InChI_3D 1S/C11H10Cl2F2N4O4S/c1-24(22,23)17-7-3-8(6(13)2-5(7)12)19-11(21)18(10(14)15)9(4-20)16-19/h2-3,10,17,20H,4H2,1H3

AuxInfo 1/0/N:9,2,1,10,6,5,4,3,7,11,8,24,23,20,21,12,15,14,13,19,16,17,18,22/E:(14,15)(22,23)/CRV:24.6/rA:34nCCCCCCCCCCCNNNNOOOOFFSClClHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s7;;d7;s3s8s12;s7s8s11;s4;d8;;;s10;s11;s11;s9s15d17d18;s5;s6;s1;s2;s9;s9;s9;s10;s10;s11;s15;s19;/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;1.2326,6.5454,0;.5868,-.8097,0;-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;1.1736,-1.6195,0;-.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;.7326,6.5461,0;1.7326,6.5447,0;1.2333,7.0454,0;.9917,-.5163,0;.1819,-1.1031,0;-1.8848,-1.2124,0;1.6624,4.2948,0;1.6709,-1.5678,0;

Duplicates ChEBI184678

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184678.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184678.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184678.sdf

Formula	C₁₁H₁₀Cl₂F₂N₄O₄S
MW	403.19
InChIKey	JZJKMWPTUGSZCH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.21
logP	2.7535
PSA	114.6
MR	83.6055
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-189.19229
PM7_Total_Energy_ev	-5052.61535
PM7_Electronic_Energy_ev	-33779.96809
PM7_Dipole_Debye	4.12276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.482
PM7_LUMO_Energy_ev	-1.396
PM7_COSMO_Area_square_ang	331.08
PM7_COSMO_Volue_cubic_ang	381.88
PM7_Electron_Affinity_ev	1.396
PM7_Ionization_Energy_ev	9.482
PM7_Energy_Gap_ev	8.086
PM7_Global_Hardness_ev	4.043
PM7_Global_Softness_ev	0.24734108335394508
PM7_Chemical_Potential_ev	-5.439
PM7_Electronigativity_ev	5.439
PM7_Back_Donation_Energy_ev	-1.01075
PM7_Electrophilicity_ev	3.6585111303487508
OPENEYE_Name	~{N}-[2,4-dichloro-5-[4-(difluoromethyl)-3-(hydroxymethyl)-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)CO)C(F)F
Canonical_SMILES	OCc1nn(c(=O)n1C(F)F)c1cc(NS(=O)(=O)C)c(cc1Cl)Cl
InChI	1/C11H10Cl2F2N4O4S/c1-24(22,23)17-7-3-8(6(13)2-5(7)12)19-11(21)18(10(14)15)9(4-20)16-19/h2-3,10,17,20H,4H2,1H3
InChI_3D	1S/C11H10Cl2F2N4O4S/c1-24(22,23)17-7-3-8(6(13)2-5(7)12)19-11(21)18(10(14)15)9(4-20)16-19/h2-3,10,17,20H,4H2,1H3
AuxInfo	1/0/N:9,2,1,10,6,5,4,3,7,11,8,24,23,20,21,12,15,14,13,19,16,17,18,22/E:(14,15)(22,23)/CRV:24.6/rA:34nCCCCCCCCCCCNNNNOOOOFFSClClHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s7;;d7;s3s8s12;s7s8s11;s4;d8;;;s10;s11;s11;s9s15d17d18;s5;s6;s1;s2;s9;s9;s9;s10;s10;s11;s15;s19;/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;1.2326,6.5454,0;.5868,-.8097,0;-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;1.1736,-1.6195,0;-.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;.7326,6.5461,0;1.7326,6.5447,0;1.2333,7.0454,0;.9917,-.5163,0;.1819,-1.1031,0;-1.8848,-1.2124,0;1.6624,4.2948,0;1.6709,-1.5678,0;
Duplicates	ChEBI184678
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184678.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184678.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184678.sdf