CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192083_t0 (105766)

Formula C₁₆H₁₂ClN₃O₂S₂

MW 377.86

InChIKey YGDKLOWGWUOTRD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.93

logP 3.6455

PSA 113.59

MR 97.858

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.49037

PM7_Total_Energy_ev -3894.9646

PM7_Electronic_Energy_ev -29106.88065

PM7_Dipole_Debye 10.54264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.354

PM7_LUMO_Energy_ev -2.082

PM7_COSMO_Area_square_ang 341.13

PM7_COSMO_Volue_cubic_ang 397.73

PM7_Electron_Affinity_ev 2.082

PM7_Ionization_Energy_ev 8.354

PM7_Energy_Gap_ev 6.272

PM7_Global_Hardness_ev 3.136

PM7_Global_Softness_ev 0.31887755102040816

PM7_Chemical_Potential_ev -5.218

PM7_Electronigativity_ev 5.218

PM7_Back_Donation_Energy_ev -0.784

PM7_Electrophilicity_ev 4.341123086734694

OPENEYE_Name (3~{R})-3-(2-chlorothiazol-5-yl)-8-methyl-7-oxo-6-phenyl-2,3-dihydrothiazolo[3,2-a]pyrimidin-4-ium-5-olate

SMILES c1ccc(cc1)c2c([n+]3c(n(c2=O)C)SCC3c4cnc(s4)Cl)[O-]

Canonical_SMILES Clc1ncc(s1)[C@H]1CSc2n1c(O)c(c(=O)n2C)c1ccccc1

InChI 1/C16H12ClN3O2S2/c1-19-13(21)12(9-5-3-2-4-6-9)14(22)20-10(8-23-16(19)20)11-7-18-15(17)24-11/h2-7,10H,8H2,1H3

InChI_3D 1S/C16H13ClN3O2S2/c1-19-13(21)12(9-5-3-2-4-6-9)14(22)20-10(8-23-16(19)20)11-7-18-15(17)24-11/h2-7,10,22H,8H2,1H3/t10-/m1/s1

AuxInfo 1/0/N:16,1,2,3,4,5,6,14,7,15,8,10,12,11,9,13,24,17,18,19,21,20,23,22/E:(3,4)(5,6)/CRV:20+1,22-1/rA:36cCCCCCCCCCCCCCCCCNNN+O-OSSClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s7;d10;s10;;;s8s14;;s6d9;s12s13s16;s11d13s15;s11;d12;s8s9;s13s14;s9;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;/rC:-2.6049,-1.509,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;-1.7395,-.0051,0;-.8698,-1.5064,0;4.3108,-2.1824,0;-.8653,-.5013,0;4.2093,-1.1876,0;5.7934,-1.525,0;;.868,-.4978,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;.868,2.5138,0;5.2902,-2.391,0;.868,1.5138,0;1.736,-.0012,0;.8675,-1.4978,0;-.8675,1.5032,0;5.1219,-.778,0;2.6938,1.3169,0;6.7881,-1.4222,0;-3.0376,-1.7596,0;-3.043,-.2602,0;-1.7396,-2.5102,0;-1.7416,.4949,0;-.4371,-1.757,0;3.9386,-2.5163,0;3.6573,.8369,0;3.6574,.1677,0;2.4904,-.7693,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;

Duplicates ChEBI192083_t0;ChEBI192083_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192083_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192083_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192083_t0.sdf

Formula	C₁₆H₁₂ClN₃O₂S₂
MW	377.86
InChIKey	YGDKLOWGWUOTRD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.93
logP	3.6455
PSA	113.59
MR	97.858
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.49037
PM7_Total_Energy_ev	-3894.9646
PM7_Electronic_Energy_ev	-29106.88065
PM7_Dipole_Debye	10.54264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.354
PM7_LUMO_Energy_ev	-2.082
PM7_COSMO_Area_square_ang	341.13
PM7_COSMO_Volue_cubic_ang	397.73
PM7_Electron_Affinity_ev	2.082
PM7_Ionization_Energy_ev	8.354
PM7_Energy_Gap_ev	6.272
PM7_Global_Hardness_ev	3.136
PM7_Global_Softness_ev	0.31887755102040816
PM7_Chemical_Potential_ev	-5.218
PM7_Electronigativity_ev	5.218
PM7_Back_Donation_Energy_ev	-0.784
PM7_Electrophilicity_ev	4.341123086734694
OPENEYE_Name	(3~{R})-3-(2-chlorothiazol-5-yl)-8-methyl-7-oxo-6-phenyl-2,3-dihydrothiazolo[3,2-a]pyrimidin-4-ium-5-olate
SMILES	c1ccc(cc1)c2c([n+]3c(n(c2=O)C)SCC3c4cnc(s4)Cl)[O-]
Canonical_SMILES	Clc1ncc(s1)[C@H]1CSc2n1c(O)c(c(=O)n2C)c1ccccc1
InChI	1/C16H12ClN3O2S2/c1-19-13(21)12(9-5-3-2-4-6-9)14(22)20-10(8-23-16(19)20)11-7-18-15(17)24-11/h2-7,10H,8H2,1H3
InChI_3D	1S/C16H13ClN3O2S2/c1-19-13(21)12(9-5-3-2-4-6-9)14(22)20-10(8-23-16(19)20)11-7-18-15(17)24-11/h2-7,10,22H,8H2,1H3/t10-/m1/s1
AuxInfo	1/0/N:16,1,2,3,4,5,6,14,7,15,8,10,12,11,9,13,24,17,18,19,21,20,23,22/E:(3,4)(5,6)/CRV:20+1,22-1/rA:36cCCCCCCCCCCCCCCCCNNN+O-OSSClHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6;;s7;d10;s10;;;s8s14;;s6d9;s12s13s16;s11d13s15;s11;d12;s8s9;s13s14;s9;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s16;/rC:-2.6049,-1.509,0;-2.6093,-.5089,0;-1.7396,-2.0102,0;-1.7395,-.0051,0;-.8698,-1.5064,0;4.3108,-2.1824,0;-.8653,-.5013,0;4.2093,-1.1876,0;5.7934,-1.525,0;;.868,-.4978,0;0,1.0058,0;1.736,1.0058,0;3.2858,.5023,0;2.6938,-.3125,0;.868,2.5138,0;5.2902,-2.391,0;.868,1.5138,0;1.736,-.0012,0;.8675,-1.4978,0;-.8675,1.5032,0;5.1219,-.778,0;2.6938,1.3169,0;6.7881,-1.4222,0;-3.0376,-1.7596,0;-3.043,-.2602,0;-1.7396,-2.5102,0;-1.7416,.4949,0;-.4371,-1.757,0;3.9386,-2.5163,0;3.6573,.8369,0;3.6574,.1677,0;2.4904,-.7693,0;.368,2.5138,0;1.368,2.5138,0;.868,3.0138,0;
Duplicates	ChEBI192083_t0;ChEBI192083_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192083_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192083_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192083_t0.sdf