CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199720_p7 (2542711)

Formula C₁₇H₂₂ClN₄O₃S₂

MW 429.96

InChIKey SNNOQQLUFSIPLF-IVLFQWBQNA-O

Entry_Date 2023-10-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 3.466

PSA 120.43

MR 115.682

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 95.05176

PM7_Total_Energy_ev -4628.72292

PM7_Electronic_Energy_ev -37231.37137

PM7_Dipole_Debye 38.82552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.324

PM7_LUMO_Energy_ev -4.385

PM7_COSMO_Area_square_ang 397.08

PM7_COSMO_Volue_cubic_ang 477.44

PM7_Electron_Affinity_ev 4.385

PM7_Ionization_Energy_ev 11.324

PM7_Energy_Gap_ev 6.939

PM7_Global_Hardness_ev 3.4695

PM7_Global_Softness_ev 0.2882259691598213

PM7_Chemical_Potential_ev -7.8545

PM7_Electronigativity_ev 7.8545

PM7_Back_Donation_Energy_ev -0.867375

PM7_Electrophilicity_ev 8.890786892924053

OPENEYE_Name 3-chloro-2-methyl-~{N}-[5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxo-ethyl]thiazol-2-yl]benzenesulfonamide

SMILES c1cc(c(c(c1)Cl)C)S(=O)(=O)Nc2ncc(s2)CC(=O)N3CC[NH+](CC3)C

Canonical_SMILES O=C(N1CC[NH+](CC1)C)Cc1cnc(s1)NS(=O)(=O)c1cccc(c1C)Cl

InChI 1/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-11-13(26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20)/p+1/fC17H22ClN4O3S2/h20-21H/q+1

InChI_3D 1S/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-11-13(26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20)/p+1

AuxInfo 1/1/N:15,16,1,3,2,13,14,11,12,17,4,5,8,7,6,10,9,27,18,21,20,19,22,23,24,25,26/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCNNN+NOOOSSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;d4;;;;;s11;s12;s5;;s8s10;s4d9;s10s11s12;s13s14s16;s9;d10;;;s8s9;s6s21d23d24;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s20;/rC:-1.0084,-7.9597,0;-1.5913,-7.1471,0;-.0084,-7.8578,0;-1.777,-2.0881,0;-.1843,-6.1318,0;-1.1843,-6.2337,0;.4087,-6.9433,0;-.8647,-2.4976,0;-1.9488,-3.7008,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.5278,-4.5332,0;-.2601,2.851,0;.0014,-1.9976,0;-2.4473,-2.832,0;.8674,-.4976,0;.8674,1.5126,0;-2.3571,-4.6136,0;1.7334,-1.9976,0;-2.5808,-6.01,0;-.9607,-4.8373,0;-.9662,-3.4927,0;-1.7707,-5.4236,0;1.4036,-6.8419,0;-1.2139,-8.4156,0;-2.0888,-7.1978,0;.283,-8.2641,0;-1.8801,-1.5988,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.9845,-4.7367,0;.0711,-4.3297,0;.7313,-4.0765,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;-.2486,-1.5646,0;.2514,-2.4306,0;-2.8545,-4.665,0;1.1895,1.895,0;

Duplicates CHEMBL5199720_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199720_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199720_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199720_p7.sdf

Formula	C₁₇H₂₂ClN₄O₃S₂
MW	429.96
InChIKey	SNNOQQLUFSIPLF-IVLFQWBQNA-O
Entry_Date	2023-10-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	3.466
PSA	120.43
MR	115.682
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	95.05176
PM7_Total_Energy_ev	-4628.72292
PM7_Electronic_Energy_ev	-37231.37137
PM7_Dipole_Debye	38.82552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.324
PM7_LUMO_Energy_ev	-4.385
PM7_COSMO_Area_square_ang	397.08
PM7_COSMO_Volue_cubic_ang	477.44
PM7_Electron_Affinity_ev	4.385
PM7_Ionization_Energy_ev	11.324
PM7_Energy_Gap_ev	6.939
PM7_Global_Hardness_ev	3.4695
PM7_Global_Softness_ev	0.2882259691598213
PM7_Chemical_Potential_ev	-7.8545
PM7_Electronigativity_ev	7.8545
PM7_Back_Donation_Energy_ev	-0.867375
PM7_Electrophilicity_ev	8.890786892924053
OPENEYE_Name	3-chloro-2-methyl-~{N}-[5-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxo-ethyl]thiazol-2-yl]benzenesulfonamide
SMILES	c1cc(c(c(c1)Cl)C)S(=O)(=O)Nc2ncc(s2)CC(=O)N3CC[NH+](CC3)C
Canonical_SMILES	O=C(N1CC[NH+](CC1)C)Cc1cnc(s1)NS(=O)(=O)c1cccc(c1C)Cl
InChI	1/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-11-13(26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20)/p+1/fC17H22ClN4O3S2/h20-21H/q+1
InChI_3D	1S/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-11-13(26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20)/p+1
AuxInfo	1/1/N:15,16,1,3,2,13,14,11,12,17,4,5,8,7,6,10,9,27,18,21,20,19,22,23,24,25,26/E:(6,7)(8,9)(24,25)/F:m/E:m/CRV:27.6/rA:49nCCCCCCCCCCCCCCCCCNNN+NOOOSSClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d3s5;d4;;;;;s11;s12;s5;;s8s10;s4d9;s10s11s12;s13s14s16;s9;d10;;;s8s9;s6s21d23d24;s7;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s21;s20;/rC:-1.0084,-7.9597,0;-1.5913,-7.1471,0;-.0084,-7.8578,0;-1.777,-2.0881,0;-.1843,-6.1318,0;-1.1843,-6.2337,0;.4087,-6.9433,0;-.8647,-2.4976,0;-1.9488,-3.7008,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.5278,-4.5332,0;-.2601,2.851,0;.0014,-1.9976,0;-2.4473,-2.832,0;.8674,-.4976,0;.8674,1.5126,0;-2.3571,-4.6136,0;1.7334,-1.9976,0;-2.5808,-6.01,0;-.9607,-4.8373,0;-.9662,-3.4927,0;-1.7707,-5.4236,0;1.4036,-6.8419,0;-1.2139,-8.4156,0;-2.0888,-7.1978,0;.283,-8.2641,0;-1.8801,-1.5988,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.9845,-4.7367,0;.0711,-4.3297,0;.7313,-4.0765,0;.1223,3.1731,0;-.6425,2.5289,0;-.5822,3.2334,0;-.2486,-1.5646,0;.2514,-2.4306,0;-2.8545,-4.665,0;1.1895,1.895,0;
Duplicates	CHEMBL5199720_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199720_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199720_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199720_p7.sdf