CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195709_t0 (2538440)

Formula C₁₄H₁₂ClN₃O₆S

MW 385.78

InChIKey CEHMZNCGHJUNPZ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 3.8352

PSA 144.75

MR 89.2467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.23229

PM7_Total_Energy_ev -4650.52395

PM7_Electronic_Energy_ev -34504.40139

PM7_Dipole_Debye 4.93742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.863

PM7_LUMO_Energy_ev -1.466

PM7_COSMO_Area_square_ang 320.33

PM7_COSMO_Volue_cubic_ang 398.86

PM7_Electron_Affinity_ev 1.466

PM7_Ionization_Energy_ev 9.863

PM7_Energy_Gap_ev 8.397

PM7_Global_Hardness_ev 4.1985

PM7_Global_Softness_ev 0.23818030248898417

PM7_Chemical_Potential_ev -5.6645

PM7_Electronigativity_ev 5.6645

PM7_Back_Donation_Energy_ev -1.049625

PM7_Electrophilicity_ev 3.8211933130880076

OPENEYE_Name 2-(~{N}-(2-chlorophenyl)sulfonyl-3-nitro-anilino)ethanehydroxamic acid

SMILES c1ccc(c(c1)S(=O)(=O)N(c2cccc(c2)[N+](=O)[O-])CC(=O)NO)Cl

Canonical_SMILES ONC(=O)CN(S(=O)(=O)c1ccccc1Cl)c1cccc(c1)[N](=O)O

InChI 1/C14H12ClN3O6S/c15-12-6-1-2-7-13(12)25(23,24)17(9-14(19)16-20)10-4-3-5-11(8-10)18(21)22/h1-8,20H,9H2,(H,16,19)/f/h16H

InChI_3D 1S/C14H13ClN3O6S/c15-12-6-1-2-7-13(12)25(23,24)17(9-14(19)16-20)10-4-3-5-11(8-10)18(21)22/h1-8,20H,9H2,(H,16,19)(H,21,22)

AuxInfo 1/1/N:2,1,3,4,5,7,6,8,14,9,10,12,11,13,25,15,16,17,19,23,18,20,21,22,24/E:(21,22)(23,24)/F:m/E:m/CRV:18.5,25.6/rA:37cCCCCCCCCCCCCCCNNN+O-OOOOOSClHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;s4d8;d5s8;d6;d7s11;;s13;s13;s9s14;s10;s17;d13;d17;;;s15;s11s16d21d22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s23;/rC:;-.8675,.4975,0;1.7424,5.7514,0;1.7438,4.7514,0;2.6137,6.2527,0;.8675,.4975,0;-.8675,1.5027,0;3.4789,4.7489,0;2.6077,4.2476,0;3.4864,5.754,0;.8675,1.5027,0;0,2.0104,0;4.3316,1.4925,0;3.467,1.995,0;5.1991,1.9899,0;2.6025,2.4976,0;4.3532,6.2527,0;4.3546,7.2527,0;4.3286,.4925,0;5.2184,5.7514,0;1.2376,2.8676,0;2.2324,1.1326,0;6.0636,1.4874,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3094,6.0015,0;1.3104,4.5021,0;2.613,6.7527,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9108,4.4969,0;3.2158,1.5628,0;3.7183,2.4273,0;5.2006,2.4899,0;6.4974,1.7361,0;

Duplicates CHEMBL5195709_t0;CHEMBL5195709_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195709_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195709_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195709_t0.sdf

Formula	C₁₄H₁₂ClN₃O₆S
MW	385.78
InChIKey	CEHMZNCGHJUNPZ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	3.8352
PSA	144.75
MR	89.2467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.23229
PM7_Total_Energy_ev	-4650.52395
PM7_Electronic_Energy_ev	-34504.40139
PM7_Dipole_Debye	4.93742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.863
PM7_LUMO_Energy_ev	-1.466
PM7_COSMO_Area_square_ang	320.33
PM7_COSMO_Volue_cubic_ang	398.86
PM7_Electron_Affinity_ev	1.466
PM7_Ionization_Energy_ev	9.863
PM7_Energy_Gap_ev	8.397
PM7_Global_Hardness_ev	4.1985
PM7_Global_Softness_ev	0.23818030248898417
PM7_Chemical_Potential_ev	-5.6645
PM7_Electronigativity_ev	5.6645
PM7_Back_Donation_Energy_ev	-1.049625
PM7_Electrophilicity_ev	3.8211933130880076
OPENEYE_Name	2-(~{N}-(2-chlorophenyl)sulfonyl-3-nitro-anilino)ethanehydroxamic acid
SMILES	c1ccc(c(c1)S(=O)(=O)N(c2cccc(c2)[N+](=O)[O-])CC(=O)NO)Cl
Canonical_SMILES	ONC(=O)CN(S(=O)(=O)c1ccccc1Cl)c1cccc(c1)[N](=O)O
InChI	1/C14H12ClN3O6S/c15-12-6-1-2-7-13(12)25(23,24)17(9-14(19)16-20)10-4-3-5-11(8-10)18(21)22/h1-8,20H,9H2,(H,16,19)/f/h16H
InChI_3D	1S/C14H13ClN3O6S/c15-12-6-1-2-7-13(12)25(23,24)17(9-14(19)16-20)10-4-3-5-11(8-10)18(21)22/h1-8,20H,9H2,(H,16,19)(H,21,22)
AuxInfo	1/1/N:2,1,3,4,5,7,6,8,14,9,10,12,11,13,25,15,16,17,19,23,18,20,21,22,24/E:(21,22)(23,24)/F:m/E:m/CRV:18.5,25.6/rA:37cCCCCCCCCCCCCCCNNN+O-OOOOOSClHHHHHHHHHHHH/rB:d1;;d3;s3;s1;s2;;s4d8;d5s8;d6;d7s11;;s13;s13;s9s14;s10;s17;d13;d17;;;s15;s11s16d21d22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s23;/rC:;-.8675,.4975,0;1.7424,5.7514,0;1.7438,4.7514,0;2.6137,6.2527,0;.8675,.4975,0;-.8675,1.5027,0;3.4789,4.7489,0;2.6077,4.2476,0;3.4864,5.754,0;.8675,1.5027,0;0,2.0104,0;4.3316,1.4925,0;3.467,1.995,0;5.1991,1.9899,0;2.6025,2.4976,0;4.3532,6.2527,0;4.3546,7.2527,0;4.3286,.4925,0;5.2184,5.7514,0;1.2376,2.8676,0;2.2324,1.1326,0;6.0636,1.4874,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3094,6.0015,0;1.3104,4.5021,0;2.613,6.7527,0;1.3001,.2469,0;-1.3012,1.7514,0;3.9108,4.4969,0;3.2158,1.5628,0;3.7183,2.4273,0;5.2006,2.4899,0;6.4974,1.7361,0;
Duplicates	CHEMBL5195709_t0;CHEMBL5195709_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195709_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195709_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195709_t0.sdf