CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32222_m1_p7 (10141)

Formula C₁₅H₁₉ClN₃O₃S

MW 356.85

InChIKey HTJXMOGUGMSZOG-AGTCUWGRNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 0.9429

PSA 95.22

MR 99.8385

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 59.52429

PM7_Total_Energy_ev -3980.58988

PM7_Electronic_Energy_ev -29611.59482

PM7_Dipole_Debye 18.17833

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.239

PM7_LUMO_Energy_ev -4.235

PM7_COSMO_Area_square_ang 348.02

PM7_COSMO_Volue_cubic_ang 396.38

PM7_Electron_Affinity_ev 4.235

PM7_Ionization_Energy_ev 11.239

PM7_Energy_Gap_ev 7.004

PM7_Global_Hardness_ev 3.502

PM7_Global_Softness_ev 0.2855511136493432

PM7_Chemical_Potential_ev -7.737

PM7_Electronigativity_ev 7.737

PM7_Back_Donation_Energy_ev -0.8755

PM7_Electrophilicity_ev 8.54671173615077

OPENEYE_Name 5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]-1,3-benzothiazol-2-one

SMILES c1cc(cc2c1sc(=O)n2CC(=O)N3CC[NH+](CC3)CCO)Cl

Canonical_SMILES OCC[NH+]1CCN(CC1)C(=O)Cn1c(=O)sc2c1cc(Cl)cc2

InChI 1/C15H18ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8,10H2/p+1/fC15H19ClN3O3S/h17H/q+1

InChI_3D 1S/C15H18ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8,10H2/p+1

AuxInfo 1/1/N:2,1,11,12,9,10,14,15,3,13,6,4,5,8,7,23,18,17,16,21,20,19,22/E:(3,4)(5,6)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCNNN+OOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s9;s10;s8;;s14;s4s7s13;s8s9s10;s11s12s14;d7;d8;s15;s5s7;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s21;s18;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;3.3117,-2.2146,0;4.957,-1.6776,0;4.5962,-3.3745,0;5.9401,-1.8867,0;5.5793,-3.5835,0;3.0028,-1.2636,0;7.7997,-2.0162,0;8.6818,-1.545,0;2.6938,-.3125,0;4.2899,-2.4226,0;6.2561,-2.8406,0;4.2858,.5024,0;2.6426,-2.9578,0;9.5639,-1.0739,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.5325,-1.4134,0;5.1439,-1.2139,0;4.5783,-3.8742,0;4.101,-3.4432,0;5.9566,-1.3869,0;6.435,-1.8152,0;6.0023,-3.8502,0;5.3911,-4.0468,0;2.5272,-1.4181,0;3.4783,-1.1091,0;8.0353,-2.4572,0;7.5642,-1.5751,0;8.4462,-1.104,0;8.9174,-1.9861,0;9.5804,-.5742,0;6.5632,-3.2353,0;

Duplicates ChEBI32222_m1_p7;ChEBI135504_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32222_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32222_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32222_m1_p7.sdf

Formula	C₁₅H₁₉ClN₃O₃S
MW	356.85
InChIKey	HTJXMOGUGMSZOG-AGTCUWGRNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	0.9429
PSA	95.22
MR	99.8385
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	59.52429
PM7_Total_Energy_ev	-3980.58988
PM7_Electronic_Energy_ev	-29611.59482
PM7_Dipole_Debye	18.17833
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.239
PM7_LUMO_Energy_ev	-4.235
PM7_COSMO_Area_square_ang	348.02
PM7_COSMO_Volue_cubic_ang	396.38
PM7_Electron_Affinity_ev	4.235
PM7_Ionization_Energy_ev	11.239
PM7_Energy_Gap_ev	7.004
PM7_Global_Hardness_ev	3.502
PM7_Global_Softness_ev	0.2855511136493432
PM7_Chemical_Potential_ev	-7.737
PM7_Electronigativity_ev	7.737
PM7_Back_Donation_Energy_ev	-0.8755
PM7_Electrophilicity_ev	8.54671173615077
OPENEYE_Name	5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]-1,3-benzothiazol-2-one
SMILES	c1cc(cc2c1sc(=O)n2CC(=O)N3CC[NH+](CC3)CCO)Cl
Canonical_SMILES	OCC[NH+]1CCN(CC1)C(=O)Cn1c(=O)sc2c1cc(Cl)cc2
InChI	1/C15H18ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8,10H2/p+1/fC15H19ClN3O3S/h17H/q+1
InChI_3D	1S/C15H18ClN3O3S/c16-11-1-2-13-12(9-11)19(15(22)23-13)10-14(21)18-5-3-17(4-6-18)7-8-20/h1-2,9,20H,3-8,10H2/p+1
AuxInfo	1/1/N:2,1,11,12,9,10,14,15,3,13,6,4,5,8,7,23,18,17,16,21,20,19,22/E:(3,4)(5,6)/F:m/E:m/rA:42nCCCCCCCCCCCCCCCNNN+OOOSClHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;;s9;s10;s8;;s14;s4s7s13;s8s9s10;s11s12s14;d7;d8;s15;s5s7;s6;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s21;s18;/rC:.868,1.5138,0;0,1.0058,0;.868,-.4978,0;1.736,-.0012,0;1.736,1.0058,0;;3.2858,.5023,0;3.3117,-2.2146,0;4.957,-1.6776,0;4.5962,-3.3745,0;5.9401,-1.8867,0;5.5793,-3.5835,0;3.0028,-1.2636,0;7.7997,-2.0162,0;8.6818,-1.545,0;2.6938,-.3125,0;4.2899,-2.4226,0;6.2561,-2.8406,0;4.2858,.5024,0;2.6426,-2.9578,0;9.5639,-1.0739,0;2.6938,1.3169,0;-.8653,-.5013,0;.868,2.0138,0;-.4337,1.2545,0;.8677,-.9978,0;4.5325,-1.4134,0;5.1439,-1.2139,0;4.5783,-3.8742,0;4.101,-3.4432,0;5.9566,-1.3869,0;6.435,-1.8152,0;6.0023,-3.8502,0;5.3911,-4.0468,0;2.5272,-1.4181,0;3.4783,-1.1091,0;8.0353,-2.4572,0;7.5642,-1.5751,0;8.4462,-1.104,0;8.9174,-1.9861,0;9.5804,-.5742,0;6.5632,-3.2353,0;
Duplicates	ChEBI32222_m1_p7;ChEBI135504_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32222_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32222_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32222_m1_p7.sdf