CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32222_m1_p0 (10140)

Formula C₁₅H₁₈ClN₃O₃S

MW 355.84

InChIKey HTJXMOGUGMSZOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.34

logP 0.7287

PSA 94.02

MR 98.8758

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.97616

PM7_Total_Energy_ev -3973.55345

PM7_Electronic_Energy_ev -28839.59368

PM7_Dipole_Debye 4.31174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.003

PM7_LUMO_Energy_ev -0.909

PM7_COSMO_Area_square_ang 353.38

PM7_COSMO_Volue_cubic_ang 395.17

PM7_Electron_Affinity_ev 0.909

PM7_Ionization_Energy_ev 9.003

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 3.03458561897702

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

SMILES c1cc(cc2c1sc(=O)n2CC(=O)N3CCN(CC3)CCO)Cl

Canonical_SMILES OCCN1CCN(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

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

AuxInfo 1/0/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)/rA:41nCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHH/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;/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;7.2343,-3.0486,0;8.2124,-3.2566,0;2.6938,-.3125,0;4.2899,-2.4226,0;6.2561,-2.8406,0;4.2858,.5024,0;2.6426,-2.9578,0;9.1905,-3.4645,0;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;7.1303,-3.5377,0;7.3382,-2.5595,0;8.3164,-2.7675,0;8.1084,-3.7456,0;9.5251,-3.093,0;

Duplicates ChEBI32222_m1_p0;ChEBI135504_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32222_m1_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32222_m1_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32222_m1_p0.sdf

Formula	C₁₅H₁₈ClN₃O₃S
MW	355.84
InChIKey	HTJXMOGUGMSZOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.34
logP	0.7287
PSA	94.02
MR	98.8758
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.97616
PM7_Total_Energy_ev	-3973.55345
PM7_Electronic_Energy_ev	-28839.59368
PM7_Dipole_Debye	4.31174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.003
PM7_LUMO_Energy_ev	-0.909
PM7_COSMO_Area_square_ang	353.38
PM7_COSMO_Volue_cubic_ang	395.17
PM7_Electron_Affinity_ev	0.909
PM7_Ionization_Energy_ev	9.003
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	3.03458561897702
OPENEYE_Name	5-chloro-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxo-ethyl]-1,3-benzothiazol-2-one
SMILES	c1cc(cc2c1sc(=O)n2CC(=O)N3CCN(CC3)CCO)Cl
Canonical_SMILES	OCCN1CCN(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
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
AuxInfo	1/0/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)/rA:41nCCCCCCCCCCCCCCCNNNOOOSClHHHHHHHHHHHHHHHHHH/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;/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;7.2343,-3.0486,0;8.2124,-3.2566,0;2.6938,-.3125,0;4.2899,-2.4226,0;6.2561,-2.8406,0;4.2858,.5024,0;2.6426,-2.9578,0;9.1905,-3.4645,0;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;7.1303,-3.5377,0;7.3382,-2.5595,0;8.3164,-2.7675,0;8.1084,-3.7456,0;9.5251,-3.093,0;
Duplicates	ChEBI32222_m1_p0;ChEBI135504_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32222_m1_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32222_m1_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032000-0000032249/ChEBI32222_m1_p0.sdf