CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194280_t0 (107547)

Formula C₁₃H₉ClN₂O₄S

MW 324.74

InChIKey NAYAHIXHOQSKND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.03

logP 3.9956

PSA 114.15

MR 78.333

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.65234

PM7_Total_Energy_ev -3711.82634

PM7_Electronic_Energy_ev -23532.39117

PM7_Dipole_Debye 4.65827

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -1.926

PM7_COSMO_Area_square_ang 311.93

PM7_COSMO_Volue_cubic_ang 342.21

PM7_Electron_Affinity_ev 1.926

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 7.459

PM7_Global_Hardness_ev 3.7295

PM7_Global_Softness_ev 0.2681324574339724

PM7_Chemical_Potential_ev -5.6555

PM7_Electronigativity_ev 5.6555

PM7_Back_Donation_Energy_ev -0.932375

PM7_Electrophilicity_ev 4.288065457836171

OPENEYE_Name methyl 6-(4-chlorophenyl)sulfanyl-5-nitro-pyridine-3-carboxylate

SMILES c1cc(ccc1Sc2c(cc(cn2)C(=O)OC)[N+](=O)[O-])Cl

Canonical_SMILES COC(=O)c1cnc(c(c1)[N](=O)O)Sc1ccc(cc1)Cl

InChI 1/C13H9ClN2O4S/c1-20-13(17)8-6-11(16(18)19)12(15-7-8)21-10-4-2-9(14)3-5-10/h2-7H,1H3

InChI_3D 1S/C13H10ClN2O4S/c1-20-13(17)8-6-11(16(18)19)12(15-7-8)21-10-4-2-9(14)3-5-10/h2-7H,1H3,(H,18,19)

AuxInfo 1/0/N:13,3,4,1,2,5,6,7,10,9,8,11,12,21,14,15,17,16,18,19,20/E:(2,3)(4,5)(18,19)/CRV:16.5/rA:30nCCCCCCCCCCCCCNN+O-OOOSClHHHHHHHHH/rB:;d1;s2;;;d5s6;s5;s1d2;s3d4;d8;s7;;d6s11;s8;s15;d12;d15;s12s13;s9s11;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;/rC:2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;1.7379,3.0001,0;1.7439,5.0105,0;.8675,1.5027,0;-1.7328,-.0038,0;-3.4648,-.0063,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;1.735,2.0001,0;1.7468,6.0105,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;0,-.5,0;-1.3012,1.7514,0;-3.7155,.4264,0;-3.2142,-.4389,0;-3.8975,-.2569,0;

Duplicates ChEBI194280_t0;ChEBI194280_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194280_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194280_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194280_t0.sdf

Formula	C₁₃H₉ClN₂O₄S
MW	324.74
InChIKey	NAYAHIXHOQSKND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.03
logP	3.9956
PSA	114.15
MR	78.333
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.65234
PM7_Total_Energy_ev	-3711.82634
PM7_Electronic_Energy_ev	-23532.39117
PM7_Dipole_Debye	4.65827
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-1.926
PM7_COSMO_Area_square_ang	311.93
PM7_COSMO_Volue_cubic_ang	342.21
PM7_Electron_Affinity_ev	1.926
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	7.459
PM7_Global_Hardness_ev	3.7295
PM7_Global_Softness_ev	0.2681324574339724
PM7_Chemical_Potential_ev	-5.6555
PM7_Electronigativity_ev	5.6555
PM7_Back_Donation_Energy_ev	-0.932375
PM7_Electrophilicity_ev	4.288065457836171
OPENEYE_Name	methyl 6-(4-chlorophenyl)sulfanyl-5-nitro-pyridine-3-carboxylate
SMILES	c1cc(ccc1Sc2c(cc(cn2)C(=O)OC)[N+](=O)[O-])Cl
Canonical_SMILES	COC(=O)c1cnc(c(c1)[N](=O)O)Sc1ccc(cc1)Cl
InChI	1/C13H9ClN2O4S/c1-20-13(17)8-6-11(16(18)19)12(15-7-8)21-10-4-2-9(14)3-5-10/h2-7H,1H3
InChI_3D	1S/C13H10ClN2O4S/c1-20-13(17)8-6-11(16(18)19)12(15-7-8)21-10-4-2-9(14)3-5-10/h2-7H,1H3,(H,18,19)
AuxInfo	1/0/N:13,3,4,1,2,5,6,7,10,9,8,11,12,21,14,15,17,16,18,19,20/E:(2,3)(4,5)(18,19)/CRV:16.5/rA:30nCCCCCCCCCCCCCNN+O-OOOSClHHHHHHHHH/rB:;d1;s2;;;d5s6;s5;s1d2;s3d4;d8;s7;;d6s11;s8;s15;d12;d15;s12s13;s9s11;s10;s1;s2;s3;s4;s5;s6;s13;s13;s13;/rC:2.6069,3.4951,0;.8719,3.5002,0;2.6099,4.5003,0;.8749,4.5054,0;;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;1.7379,3.0001,0;1.7439,5.0105,0;.8675,1.5027,0;-1.7328,-.0038,0;-3.4648,-.0063,0;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;-1.7313,-1.0038,0;1.7313,-1.0038,0;-2.5995,.495,0;1.735,2.0001,0;1.7468,6.0105,0;3.0388,3.2432,0;.4385,3.2508,0;3.0444,4.7477,0;.4419,4.7554,0;0,-.5,0;-1.3012,1.7514,0;-3.7155,.4264,0;-3.2142,-.4389,0;-3.8975,-.2569,0;
Duplicates	ChEBI194280_t0;ChEBI194280_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194280_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194280_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194280_t0.sdf