CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100732_p7 (777)

Formula C₂₂H₂₄ClN₄O₃S₂

MW 492.03

InChIKey AAYCSPVJCQPYHO-AJHNPBQMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 4.193

PSA 111.64

MR 138.574

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.33779

PM7_Total_Energy_ev -5269.6463

PM7_Electronic_Energy_ev -47036.94629

PM7_Dipole_Debye 31.63537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.921

PM7_LUMO_Energy_ev -4.707

PM7_COSMO_Area_square_ang 454.44

PM7_COSMO_Volue_cubic_ang 537.91

PM7_Electron_Affinity_ev 4.707

PM7_Ionization_Energy_ev 10.921

PM7_Energy_Gap_ev 6.214

PM7_Global_Hardness_ev 3.107

PM7_Global_Softness_ev 0.321853878339234

PM7_Chemical_Potential_ev -7.814

PM7_Electronigativity_ev 7.814

PM7_Back_Donation_Energy_ev -0.77675

PM7_Electrophilicity_ev 9.82597296427422

OPENEYE_Name [4-[(6-chloro-2-naphthyl)sulfonyl]piperazin-1-yl]-[(5~{R})-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-5-ium-2-yl]methanone

SMILES c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(CC3)C(=O)c4nc5c(s4)C[NH+](CC5)C

Canonical_SMILES C[N@@H+]1CCc2c(C1)sc(n2)C(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl

InChI 1/C22H23ClN4O3S2/c1-25-7-6-19-20(14-25)31-21(24-19)22(28)26-8-10-27(11-9-26)32(29,30)18-5-3-15-12-17(23)4-2-16(15)13-18/h2-5,12-13H,6-11,14H2,1H3/p+1/fC22H24ClN4O3S2/h25H/q+1

InChI_3D 1S/C22H23ClN4O3S2/c1-25-7-6-19-20(14-25)31-21(24-19)22(28)26-8-10-27(11-9-26)32(29,30)18-5-3-15-12-17(23)4-2-16(15)13-18/h2-5,12-13H,6-11,14H2,1H3/p+1

AuxInfo 1/1/N:22,2,1,4,3,15,17,18,19,20,21,6,5,16,8,7,10,9,11,12,13,14,32,23,25,24,26,27,28,29,30,31/E:(8,9)(10,11)(29,30)/F:m/E:m/CRV:32.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOSSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;d11;;s13;s11;s12;s15;;;s18;s19;;s11d13;s14s18s19;s16s17s22;s20s21;d14;;;s12s13;s9s26d28d29;s10;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s25;/rC:6.7879,6.5862,0;9.2962,5.7079,0;6.289,5.7131,0;9.8012,6.5767,0;7.7912,4.8429,0;8.2907,7.4498,0;8.2962,5.708,0;7.7934,6.579,0;6.7906,4.8415,0;9.2984,7.4477,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;.868,-.4978,0;.868,1.5138,0;;4.2833,2.233,0;5.7857,1.3657,0;4.7858,3.1035,0;6.2882,2.2362,0;-.605,2.6479,0;2.6938,-.3125,0;4.7857,1.3684,0;0,1.0058,0;5.7907,3.1094,0;4.7859,-.3636,0;7.1568,3.4755,0;5.4246,4.4754,0;2.6938,1.3169,0;6.2907,3.9754,0;9.7993,8.3131,0;6.5385,7.0195,0;9.5456,5.2745,0;5.789,5.7123,0;10.3012,6.5759,0;8.0404,4.4095,0;8.0401,7.8825,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;3.9009,1.9109,0;3.9,2.554,0;6.2554,1.1943,0;5.698,.8735,0;4.3156,3.2736,0;4.8707,3.5962,0;6.6725,2.5561,0;6.6707,1.9141,0;-1.0742,2.475,0;-.1358,2.8208,0;-.7779,3.1171,0;-.4922,.918,0;

Duplicates CHEMBL100732_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100732_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100732_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100732_p7.sdf

Formula	C₂₂H₂₄ClN₄O₃S₂
MW	492.03
InChIKey	AAYCSPVJCQPYHO-AJHNPBQMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	4.193
PSA	111.64
MR	138.574
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.33779
PM7_Total_Energy_ev	-5269.6463
PM7_Electronic_Energy_ev	-47036.94629
PM7_Dipole_Debye	31.63537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.921
PM7_LUMO_Energy_ev	-4.707
PM7_COSMO_Area_square_ang	454.44
PM7_COSMO_Volue_cubic_ang	537.91
PM7_Electron_Affinity_ev	4.707
PM7_Ionization_Energy_ev	10.921
PM7_Energy_Gap_ev	6.214
PM7_Global_Hardness_ev	3.107
PM7_Global_Softness_ev	0.321853878339234
PM7_Chemical_Potential_ev	-7.814
PM7_Electronigativity_ev	7.814
PM7_Back_Donation_Energy_ev	-0.77675
PM7_Electrophilicity_ev	9.82597296427422
OPENEYE_Name	[4-[(6-chloro-2-naphthyl)sulfonyl]piperazin-1-yl]-[(5~{R})-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-5-ium-2-yl]methanone
SMILES	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(CC3)C(=O)c4nc5c(s4)C[NH+](CC5)C
Canonical_SMILES	C[N@@H+]1CCc2c(C1)sc(n2)C(=O)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl
InChI	1/C22H23ClN4O3S2/c1-25-7-6-19-20(14-25)31-21(24-19)22(28)26-8-10-27(11-9-26)32(29,30)18-5-3-15-12-17(23)4-2-16(15)13-18/h2-5,12-13H,6-11,14H2,1H3/p+1/fC22H24ClN4O3S2/h25H/q+1
InChI_3D	1S/C22H23ClN4O3S2/c1-25-7-6-19-20(14-25)31-21(24-19)22(28)26-8-10-27(11-9-26)32(29,30)18-5-3-15-12-17(23)4-2-16(15)13-18/h2-5,12-13H,6-11,14H2,1H3/p+1
AuxInfo	1/1/N:22,2,1,4,3,15,17,18,19,20,21,6,5,16,8,7,10,9,11,12,13,14,32,23,25,24,26,27,28,29,30,31/E:(8,9)(10,11)(29,30)/F:m/E:m/CRV:32.6/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOSSClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;d11;;s13;s11;s12;s15;;;s18;s19;;s11d13;s14s18s19;s16s17s22;s20s21;d14;;;s12s13;s9s26d28d29;s10;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s25;/rC:6.7879,6.5862,0;9.2962,5.7079,0;6.289,5.7131,0;9.8012,6.5767,0;7.7912,4.8429,0;8.2907,7.4498,0;8.2962,5.708,0;7.7934,6.579,0;6.7906,4.8415,0;9.2984,7.4477,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;.868,-.4978,0;.868,1.5138,0;;4.2833,2.233,0;5.7857,1.3657,0;4.7858,3.1035,0;6.2882,2.2362,0;-.605,2.6479,0;2.6938,-.3125,0;4.7857,1.3684,0;0,1.0058,0;5.7907,3.1094,0;4.7859,-.3636,0;7.1568,3.4755,0;5.4246,4.4754,0;2.6938,1.3169,0;6.2907,3.9754,0;9.7993,8.3131,0;6.5385,7.0195,0;9.5456,5.2745,0;5.789,5.7123,0;10.3012,6.5759,0;8.0404,4.4095,0;8.0401,7.8825,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;3.9009,1.9109,0;3.9,2.554,0;6.2554,1.1943,0;5.698,.8735,0;4.3156,3.2736,0;4.8707,3.5962,0;6.6725,2.5561,0;6.6707,1.9141,0;-1.0742,2.475,0;-.1358,2.8208,0;-.7779,3.1171,0;-.4922,.918,0;
Duplicates	CHEMBL100732_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100732_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100732_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100732_p7.sdf