CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109603_p0 (10330)

Formula C₂₀H₂₁ClN₄O₃S₂

MW 464.98

InChIKey JOKZNFFZUNYVMR-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 7.34

logP 4

PSA 133.67

MR 127.984

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -20.51013

PM7_Total_Energy_ev -4989.52385

PM7_Electronic_Energy_ev -42745.8507

PM7_Dipole_Debye 7.14793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.609

PM7_LUMO_Energy_ev -1.659

PM7_COSMO_Area_square_ang 416.72

PM7_COSMO_Volue_cubic_ang 520.74

PM7_Electron_Affinity_ev 1.659

PM7_Ionization_Energy_ev 9.609

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -5.634

PM7_Electronigativity_ev 5.634

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 3.992698867924528

OPENEYE_Name (2~{S})-2-(benzenesulfonamido)-~{N}-[5-(4-chlorophenyl)-6~{H}-1,3,4-thiadiazin-2-yl]-3-methyl-butanamide

SMILES c1ccc(cc1)S(=O)(=O)NC(C(=O)NC2=NN=C(CS2)c3ccc(cc3)Cl)C(C)C

Canonical_SMILES CC([C@@H](C(=O)NC1=NN=C(CS1)c1ccc(cc1)Cl)NS(=O)(=O)c1ccccc1)C

InChI 1/C20H21ClN4O3S2/c1-13(2)18(25-30(27,28)16-6-4-3-5-7-16)19(26)22-20-24-23-17(12-29-20)14-8-10-15(21)11-9-14/h3-11,13,18,25H,12H2,1-2H3,(H,22,24,26)/f/h22H

InChI_3D 1S/C20H21ClN4O3S2/c1-13(2)18(25-30(27,28)16-6-4-3-5-7-16)19(26)22-20-24-23-17(12-29-20)14-8-10-15(21)11-9-14/h3-11,13,18,25H,12H2,1-2H3,(H,22,24,26)/t18-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,6,7,4,5,8,9,16,20,10,12,11,13,19,15,14,30,23,21,22,24,25,26,27,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)(27,28)/F:m/E:m/CRV:30.6/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNOOOSSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s13;;;s15;s17s18s19;d13;d14s21;s14s15;s19;d15;;;s14s16;s11s24d26d27;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s23;s24;/rC:6.4795,3.4643,0;6.9795,2.5982,0;5.4795,3.4702,0;-.8609,-1.5013,0;-1.7306,0,0;6.4743,1.7292,0;4.9743,2.6011,0;-1.7307,-2.0051,0;-2.6004,-.5038,0;-.8653,-.5013,0;5.4692,1.7262,0;-2.6049,-1.509,0;;1.735,1.0052,0;3.467,1.0001,0;0,1.0052,0;2.4611,-.997,0;3.4582,-1.9999,0;3.4641,.0001,0;3.4611,-.9999,0;.8675,-.4975,0;1.735,0,0;2.6025,1.5026,0;4.4641,-.0029,0;4.3345,1.4975,0;5.8312,.3591,0;4.1021,1.3642,0;.8675,1.5129,0;4.9666,.8617,0;-3.4702,-2.0102,0;6.7308,3.8966,0;7.4795,2.5975,0;5.2314,3.9043,0;-.4272,-1.75,0;-1.7306,.5,0;6.7243,1.2962,0;4.4744,2.6041,0;-1.7285,-2.5051,0;-3.0331,-.2532,0;-.4922,.9174,0;-.1729,1.4744,0;2.4626,-.497,0;2.4597,-1.4969,0;1.9611,-.9955,0;2.9582,-1.9984,0;3.9582,-2.0014,0;3.4567,-2.4999,0;2.9641,.0016,0;3.9611,-1.0014,0;2.604,2.0026,0;4.7128,-.4366,0;

Duplicates CHEMBL109603_p0;CHEMBL422251_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109603_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109603_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109603_p0.sdf

Formula	C₂₀H₂₁ClN₄O₃S₂
MW	464.98
InChIKey	JOKZNFFZUNYVMR-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	7.34
logP	4
PSA	133.67
MR	127.984
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-20.51013
PM7_Total_Energy_ev	-4989.52385
PM7_Electronic_Energy_ev	-42745.8507
PM7_Dipole_Debye	7.14793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.609
PM7_LUMO_Energy_ev	-1.659
PM7_COSMO_Area_square_ang	416.72
PM7_COSMO_Volue_cubic_ang	520.74
PM7_Electron_Affinity_ev	1.659
PM7_Ionization_Energy_ev	9.609
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-5.634
PM7_Electronigativity_ev	5.634
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	3.992698867924528
OPENEYE_Name	(2~{S})-2-(benzenesulfonamido)-~{N}-[5-(4-chlorophenyl)-6~{H}-1,3,4-thiadiazin-2-yl]-3-methyl-butanamide
SMILES	c1ccc(cc1)S(=O)(=O)NC(C(=O)NC2=NN=C(CS2)c3ccc(cc3)Cl)C(C)C
Canonical_SMILES	CC([C@@H](C(=O)NC1=NN=C(CS1)c1ccc(cc1)Cl)NS(=O)(=O)c1ccccc1)C
InChI	1/C20H21ClN4O3S2/c1-13(2)18(25-30(27,28)16-6-4-3-5-7-16)19(26)22-20-24-23-17(12-29-20)14-8-10-15(21)11-9-14/h3-11,13,18,25H,12H2,1-2H3,(H,22,24,26)/f/h22H
InChI_3D	1S/C20H21ClN4O3S2/c1-13(2)18(25-30(27,28)16-6-4-3-5-7-16)19(26)22-20-24-23-17(12-29-20)14-8-10-15(21)11-9-14/h3-11,13,18,25H,12H2,1-2H3,(H,22,24,26)/t18-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,6,7,4,5,8,9,16,20,10,12,11,13,19,15,14,30,23,21,22,24,25,26,27,28,29/E:(1,2)(4,5)(6,7)(8,9)(10,11)(27,28)/F:m/E:m/CRV:30.6/rA:51cCCCCCCCCCCCCCCCCCCCCNNNNOOOSSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;;;s13;;;s15;s17s18s19;d13;d14s21;s14s15;s19;d15;;;s14s16;s11s24d26d27;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s17;s18;s18;s18;s19;s20;s23;s24;/rC:6.4795,3.4643,0;6.9795,2.5982,0;5.4795,3.4702,0;-.8609,-1.5013,0;-1.7306,0,0;6.4743,1.7292,0;4.9743,2.6011,0;-1.7307,-2.0051,0;-2.6004,-.5038,0;-.8653,-.5013,0;5.4692,1.7262,0;-2.6049,-1.509,0;;1.735,1.0052,0;3.467,1.0001,0;0,1.0052,0;2.4611,-.997,0;3.4582,-1.9999,0;3.4641,.0001,0;3.4611,-.9999,0;.8675,-.4975,0;1.735,0,0;2.6025,1.5026,0;4.4641,-.0029,0;4.3345,1.4975,0;5.8312,.3591,0;4.1021,1.3642,0;.8675,1.5129,0;4.9666,.8617,0;-3.4702,-2.0102,0;6.7308,3.8966,0;7.4795,2.5975,0;5.2314,3.9043,0;-.4272,-1.75,0;-1.7306,.5,0;6.7243,1.2962,0;4.4744,2.6041,0;-1.7285,-2.5051,0;-3.0331,-.2532,0;-.4922,.9174,0;-.1729,1.4744,0;2.4626,-.497,0;2.4597,-1.4969,0;1.9611,-.9955,0;2.9582,-1.9984,0;3.9582,-2.0014,0;3.4567,-2.4999,0;2.9641,.0016,0;3.9611,-1.0014,0;2.604,2.0026,0;4.7128,-.4366,0;
Duplicates	CHEMBL109603_p0;CHEMBL422251_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109603_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109603_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109603_p0.sdf