CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI4955 (2082)

Formula C₁₂H₁₄ClF₂N₅O₃S

MW 381.79

InChIKey FDNBWBAHQKZDSN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 2.4965

PSA 107.26

MR 84.5907

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.02676

PM7_Total_Energy_ev -4852.77459

PM7_Electronic_Energy_ev -32887.20684

PM7_Dipole_Debye 4.09883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev -1.4

PM7_COSMO_Area_square_ang 345.84

PM7_COSMO_Volue_cubic_ang 390.07

PM7_Electron_Affinity_ev 1.4

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 8.209

PM7_Global_Hardness_ev 4.1045

PM7_Global_Softness_ev 0.24363503471799244

PM7_Chemical_Potential_ev -5.5045

PM7_Electronigativity_ev 5.5045

PM7_Back_Donation_Energy_ev -1.026125

PM7_Electrophilicity_ev 3.6910123340236325

OPENEYE_Name ~{N}-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxo-tetrazol-1-yl]phenyl]ethanesulfonamide

SMILES c1c(c(cc(c1NS(=O)(=O)CC)Cl)F)n2c(=O)n(nn2)CCCF

Canonical_SMILES FCCCn1nnn(c1=O)c1cc(NS(=O)(=O)CC)c(cc1F)Cl

InChI 1/C12H14ClF2N5O3S/c1-2-24(22,23)16-10-7-11(9(15)6-8(10)13)20-12(21)19(17-18-20)5-3-4-14/h6-7,16H,2-5H2,1H3

InChI_3D 1S/C12H14ClF2N5O3S/c1-2-24(22,23)16-10-7-11(9(15)6-8(10)13)20-12(21)19(17-18-20)5-3-4-14/h6-7,16H,2-5H2,1H3

AuxInfo 1/0/N:8,12,9,11,10,2,1,6,5,4,3,7,24,22,21,17,14,13,16,15,18,19,20,23/E:(22,23)/CRV:24.6/rA:38nCCCCCCCCCCCCNNNNNOOOFFSClHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s9;s9;s8;;d13;s3s7s13;s7s10s14;s4;d7;;;s5;s11;s12s17d19d20;s6;s1;s2;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;/rC:-1.2765,-1.6514,0;-.4661,-3.4855,0;-.2824,-1.7601,0;-1.8684,-2.4638,0;.1258,-2.6731,0;-1.4662,-3.385,0;;-4.8165,.4724,0;.8042,2.5909,0;.8058,1.5909,0;.8027,3.5909,0;-4.4136,-.4429,0;1.308,-.9519,0;1.6198,0,0;.3065,-.9519,0;.8073,.5909,0;-3.608,-2.2735,0;-.9512,.3086,0;-4.9261,-1.761,0;-3.0955,-.9554,0;1.1204,-2.7775,0;.8012,4.5909,0;-4.0108,-1.3582,0;-2.0551,-4.1933,0;-1.4786,-1.1941,0;-.262,-3.9419,0;-4.3588,.6738,0;-5.2741,.2709,0;-5.0179,.93,0;1.3042,2.5917,0;.3042,2.5901,0;1.3058,1.5917,0;.3058,1.5901,0;.3027,3.5901,0;1.3027,3.5917,0;-4.8713,-.6443,0;-3.956,-.2415,0;-3.9036,-2.6767,0;

Duplicates ChEBI4955

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4955.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4955.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4955.sdf

Formula	C₁₂H₁₄ClF₂N₅O₃S
MW	381.79
InChIKey	FDNBWBAHQKZDSN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	2.4965
PSA	107.26
MR	84.5907
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.02676
PM7_Total_Energy_ev	-4852.77459
PM7_Electronic_Energy_ev	-32887.20684
PM7_Dipole_Debye	4.09883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	-1.4
PM7_COSMO_Area_square_ang	345.84
PM7_COSMO_Volue_cubic_ang	390.07
PM7_Electron_Affinity_ev	1.4
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	8.209
PM7_Global_Hardness_ev	4.1045
PM7_Global_Softness_ev	0.24363503471799244
PM7_Chemical_Potential_ev	-5.5045
PM7_Electronigativity_ev	5.5045
PM7_Back_Donation_Energy_ev	-1.026125
PM7_Electrophilicity_ev	3.6910123340236325
OPENEYE_Name	~{N}-[2-chloro-4-fluoro-5-[4-(3-fluoropropyl)-5-oxo-tetrazol-1-yl]phenyl]ethanesulfonamide
SMILES	c1c(c(cc(c1NS(=O)(=O)CC)Cl)F)n2c(=O)n(nn2)CCCF
Canonical_SMILES	FCCCn1nnn(c1=O)c1cc(NS(=O)(=O)CC)c(cc1F)Cl
InChI	1/C12H14ClF2N5O3S/c1-2-24(22,23)16-10-7-11(9(15)6-8(10)13)20-12(21)19(17-18-20)5-3-4-14/h6-7,16H,2-5H2,1H3
InChI_3D	1S/C12H14ClF2N5O3S/c1-2-24(22,23)16-10-7-11(9(15)6-8(10)13)20-12(21)19(17-18-20)5-3-4-14/h6-7,16H,2-5H2,1H3
AuxInfo	1/0/N:8,12,9,11,10,2,1,6,5,4,3,7,24,22,21,17,14,13,16,15,18,19,20,23/E:(22,23)/CRV:24.6/rA:38nCCCCCCCCCCCCNNNNNOOOFFSClHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;;;;s9;s9;s8;;d13;s3s7s13;s7s10s14;s4;d7;;;s5;s11;s12s17d19d20;s6;s1;s2;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;/rC:-1.2765,-1.6514,0;-.4661,-3.4855,0;-.2824,-1.7601,0;-1.8684,-2.4638,0;.1258,-2.6731,0;-1.4662,-3.385,0;;-4.8165,.4724,0;.8042,2.5909,0;.8058,1.5909,0;.8027,3.5909,0;-4.4136,-.4429,0;1.308,-.9519,0;1.6198,0,0;.3065,-.9519,0;.8073,.5909,0;-3.608,-2.2735,0;-.9512,.3086,0;-4.9261,-1.761,0;-3.0955,-.9554,0;1.1204,-2.7775,0;.8012,4.5909,0;-4.0108,-1.3582,0;-2.0551,-4.1933,0;-1.4786,-1.1941,0;-.262,-3.9419,0;-4.3588,.6738,0;-5.2741,.2709,0;-5.0179,.93,0;1.3042,2.5917,0;.3042,2.5901,0;1.3058,1.5917,0;.3058,1.5901,0;.3027,3.5901,0;1.3027,3.5917,0;-4.8713,-.6443,0;-3.956,-.2415,0;-3.9036,-2.6767,0;
Duplicates	ChEBI4955
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4955.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4955.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/ChEBI4955.sdf