CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192622_t1 (106182)

Formula C₁₄H₁₄N₂O₄S

MW 306.34

InChIKey PLJCSGQPGRTDMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.94

logP 3.8281

PSA 107.7

MR 77.891

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.58217

PM7_Total_Energy_ev -3637.10293

PM7_Electronic_Energy_ev -23912.49987

PM7_Dipole_Debye 5.72115

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.477

PM7_LUMO_Energy_ev -1.25

PM7_COSMO_Area_square_ang 314.6

PM7_COSMO_Volue_cubic_ang 342.43

PM7_Electron_Affinity_ev 1.25

PM7_Ionization_Energy_ev 9.477

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -5.3635

PM7_Electronigativity_ev 5.3635

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 3.4966734228758964

OPENEYE_Name (~{N}~{E})-~{N}-[(2,4-dihydroxyphenyl)methylimino]-4-methyl-benzenesulfonamide

SMILES c1cc(cc(c1CN=NS(=O)(=O)c2ccc(cc2)C)O)O

Canonical_SMILES Cc1ccc(cc1)S(=O)(=O)/N=N/Cc1ccc(cc1O)O

InChI 1/C14H14N2O4S/c1-10-2-6-13(7-3-10)21(19,20)16-15-9-11-4-5-12(17)8-14(11)18/h2-8,17-18H,9H2,1H3

InChI_3D 1S/C14H14N2O4S/c1-10-2-6-13(7-3-10)21(19,20)16-15-9-11-4-5-12(17)8-14(11)18/h2-8,17-18H,9H2,1H3/b16-15+

AuxInfo 1/0/N:14,2,3,1,4,5,6,7,13,9,8,10,12,11,15,16,19,20,17,18,21/E:(2,3)(6,7)(19,20)/CRV:21.6/rA:35nCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s4d7;s7d8;s5d6;s8;s9;s13;w15;;;s10;s11;s12s16d17d18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s14;s19;s20;/rC:-.8675,.4975,0;-6.0829,4.4951,0;-6.946,2.9899,0;;-5.2109,3.995,0;-6.074,2.4899,0;.8675,1.5027,0;-.8675,1.5027,0;-6.946,3.99,0;.8675,.4975,0;0,2.0104,0;-5.202,2.9899,0;-1.735,2.0001,0;-7.8135,4.4874,0;-2.6025,2.4976,0;-3.467,1.995,0;-3.8371,3.36,0;-4.832,1.625,0;1.7328,-.0038,0;0,3.0104,0;-4.3345,2.4925,0;-1.3001,.2469,0;-6.0851,4.995,0;-7.3786,2.7393,0;0,-.5,0;-4.7794,4.2476,0;-6.074,1.9899,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-8.0623,4.0537,0;-7.5648,4.9212,0;-8.2473,4.7361,0;2.1662,.2456,0;-.433,3.2604,0;

Duplicates ChEBI192622_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192622_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192622_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192622_t1.sdf

Formula	C₁₄H₁₄N₂O₄S
MW	306.34
InChIKey	PLJCSGQPGRTDMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.94
logP	3.8281
PSA	107.7
MR	77.891
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.58217
PM7_Total_Energy_ev	-3637.10293
PM7_Electronic_Energy_ev	-23912.49987
PM7_Dipole_Debye	5.72115
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.477
PM7_LUMO_Energy_ev	-1.25
PM7_COSMO_Area_square_ang	314.6
PM7_COSMO_Volue_cubic_ang	342.43
PM7_Electron_Affinity_ev	1.25
PM7_Ionization_Energy_ev	9.477
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-5.3635
PM7_Electronigativity_ev	5.3635
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	3.4966734228758964
OPENEYE_Name	(~{N}~{E})-~{N}-[(2,4-dihydroxyphenyl)methylimino]-4-methyl-benzenesulfonamide
SMILES	c1cc(cc(c1CN=NS(=O)(=O)c2ccc(cc2)C)O)O
Canonical_SMILES	Cc1ccc(cc1)S(=O)(=O)/N=N/Cc1ccc(cc1O)O
InChI	1/C14H14N2O4S/c1-10-2-6-13(7-3-10)21(19,20)16-15-9-11-4-5-12(17)8-14(11)18/h2-8,17-18H,9H2,1H3
InChI_3D	1S/C14H14N2O4S/c1-10-2-6-13(7-3-10)21(19,20)16-15-9-11-4-5-12(17)8-14(11)18/h2-8,17-18H,9H2,1H3/b16-15+
AuxInfo	1/0/N:14,2,3,1,4,5,6,7,13,9,8,10,12,11,15,16,19,20,17,18,21/E:(2,3)(6,7)(19,20)/CRV:21.6/rA:35nCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s4d7;s7d8;s5d6;s8;s9;s13;w15;;;s10;s11;s12s16d17d18;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s14;s19;s20;/rC:-.8675,.4975,0;-6.0829,4.4951,0;-6.946,2.9899,0;;-5.2109,3.995,0;-6.074,2.4899,0;.8675,1.5027,0;-.8675,1.5027,0;-6.946,3.99,0;.8675,.4975,0;0,2.0104,0;-5.202,2.9899,0;-1.735,2.0001,0;-7.8135,4.4874,0;-2.6025,2.4976,0;-3.467,1.995,0;-3.8371,3.36,0;-4.832,1.625,0;1.7328,-.0038,0;0,3.0104,0;-4.3345,2.4925,0;-1.3001,.2469,0;-6.0851,4.995,0;-7.3786,2.7393,0;0,-.5,0;-4.7794,4.2476,0;-6.074,1.9899,0;1.3012,1.7514,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-8.0623,4.0537,0;-7.5648,4.9212,0;-8.2473,4.7361,0;2.1662,.2456,0;-.433,3.2604,0;
Duplicates	ChEBI192622_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192622_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192622_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192622_t1.sdf