CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102186_s0_p7 (2343)

Formula C₂₆H₃₁ClN₅O₄S₂

MW 577.14

InChIKey QWXSOLJLDGVQNB-DCBZFDLANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 69

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.46

logP 4.4771

PSA 140.74

MR 160.804

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.89964

PM7_Total_Energy_ev -6337.43875

PM7_Electronic_Energy_ev -64504.79986

PM7_Dipole_Debye 36.47893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.73

PM7_LUMO_Energy_ev -4.567

PM7_COSMO_Area_square_ang 500.73

PM7_COSMO_Volue_cubic_ang 657.02

PM7_Electron_Affinity_ev 4.567

PM7_Ionization_Energy_ev 10.73

PM7_Energy_Gap_ev 6.163

PM7_Global_Hardness_ev 3.0815

PM7_Global_Softness_ev 0.324517280545189

PM7_Chemical_Potential_ev -7.6485

PM7_Electronigativity_ev 7.6485

PM7_Back_Donation_Energy_ev -0.770375

PM7_Electrophilicity_ev 9.492057804640597

OPENEYE_Name (2~{S},4~{R})-4-[(6-chloro-2-naphthyl)sulfonyl]-~{N}-isopropyl-1-[(5~{R})-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-5-ium-2-carbonyl]piperazine-2-carboxamide

SMILES c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(C3)C(=O)NC(C)C)C(=O)c4nc5c(s4)C[NH+](CC5)C

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

InChI 1/C26H30ClN5O4S2/c1-16(2)28-24(33)22-14-31(38(35,36)20-7-5-17-12-19(27)6-4-18(17)13-20)10-11-32(22)26(34)25-29-21-8-9-30(3)15-23(21)37-25/h4-7,12-13,16,22H,8-11,14-15H2,1-3H3,(H,28,33)/p+1/fC26H31ClN5O4S2/h28,30H/q+1

InChI_3D 1S/C26H30ClN5O4S2/c1-16(2)28-24(33)22-14-31(38(35,36)20-7-5-17-12-19(27)6-4-18(17)13-20)10-11-32(22)26(34)25-29-21-8-9-30(3)15-23(21)37-25/h4-7,12-13,16,22H,8-11,14-15H2,1-3H3,(H,28,33)/p+1/t22-/m0/s1

AuxInfo 1/1/N:23,24,25,2,1,4,3,16,18,20,19,6,5,21,17,26,8,7,10,9,11,22,12,15,13,14,38,31,27,29,30,28,33,32,34,35,36,37/E:(1,2)(35,36)/F:m/E:m/CRV:38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;d11;;s13;;s11;s12;s16;;s19;;s15s21;;;;s23s24;s11d13;s14s19s22;s17s18s25;s20s21;s15s26;d14;d15;;;s12s13;s9s30d34d35;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s31;s29;/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;2.9498,3.369,0;.868,-.4978,0;.868,1.5138,0;;5.7907,1.3743,0;6.2932,2.2448,0;4.7908,3.1121,0;4.2883,2.2416,0;3.0046,5.7625,0;1.7162,4.2328,0;-.605,2.6479,0;2.3604,4.9977,0;2.6938,-.3125,0;4.7857,1.3684,0;0,1.0058,0;5.7907,3.1094,0;3.1253,4.3535,0;4.7859,-.3636,0;2.0095,3.0287,0;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;6.2609,1.2042,0;5.7058,.8815,0;6.6756,2.5669,0;6.6765,1.9237,0;4.3211,3.2835,0;4.8785,3.6043,0;3.904,1.9217,0;3.3871,5.4404,0;2.6222,6.0846,0;3.3268,6.1449,0;1.3338,4.5549,0;2.0986,3.9107,0;1.3941,3.8504,0;-1.0742,2.475,0;-.1358,2.8208,0;-.7779,3.1171,0;1.978,5.3198,0;3.5954,4.5236,0;-.4922,.918,0;

Duplicates CHEMBL102186_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102186_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102186_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102186_s0_p7.sdf

Formula	C₂₆H₃₁ClN₅O₄S₂
MW	577.14
InChIKey	QWXSOLJLDGVQNB-DCBZFDLANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	69
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.46
logP	4.4771
PSA	140.74
MR	160.804
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.89964
PM7_Total_Energy_ev	-6337.43875
PM7_Electronic_Energy_ev	-64504.79986
PM7_Dipole_Debye	36.47893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.73
PM7_LUMO_Energy_ev	-4.567
PM7_COSMO_Area_square_ang	500.73
PM7_COSMO_Volue_cubic_ang	657.02
PM7_Electron_Affinity_ev	4.567
PM7_Ionization_Energy_ev	10.73
PM7_Energy_Gap_ev	6.163
PM7_Global_Hardness_ev	3.0815
PM7_Global_Softness_ev	0.324517280545189
PM7_Chemical_Potential_ev	-7.6485
PM7_Electronigativity_ev	7.6485
PM7_Back_Donation_Energy_ev	-0.770375
PM7_Electrophilicity_ev	9.492057804640597
OPENEYE_Name	(2~{S},4~{R})-4-[(6-chloro-2-naphthyl)sulfonyl]-~{N}-isopropyl-1-[(5~{R})-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridin-5-ium-2-carbonyl]piperazine-2-carboxamide
SMILES	c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(C3)C(=O)NC(C)C)C(=O)c4nc5c(s4)C[NH+](CC5)C
Canonical_SMILES	C[N@@H+]1CCc2c(C1)sc(n2)C(=O)N1CCN(C[C@H]1C(=O)NC(C)C)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl
InChI	1/C26H30ClN5O4S2/c1-16(2)28-24(33)22-14-31(38(35,36)20-7-5-17-12-19(27)6-4-18(17)13-20)10-11-32(22)26(34)25-29-21-8-9-30(3)15-23(21)37-25/h4-7,12-13,16,22H,8-11,14-15H2,1-3H3,(H,28,33)/p+1/fC26H31ClN5O4S2/h28,30H/q+1
InChI_3D	1S/C26H30ClN5O4S2/c1-16(2)28-24(33)22-14-31(38(35,36)20-7-5-17-12-19(27)6-4-18(17)13-20)10-11-32(22)26(34)25-29-21-8-9-30(3)15-23(21)37-25/h4-7,12-13,16,22H,8-11,14-15H2,1-3H3,(H,28,33)/p+1/t22-/m0/s1
AuxInfo	1/1/N:23,24,25,2,1,4,3,16,18,20,19,6,5,21,17,26,8,7,10,9,11,22,12,15,13,14,38,31,27,29,30,28,33,32,34,35,36,37/E:(1,2)(35,36)/F:m/E:m/CRV:38.6/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNOOOOSSClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s2s5;s1s6d7;s3d5;s4d6;;d11;;s13;;s11;s12;s16;;s19;;s15s21;;;;s23s24;s11d13;s14s19s22;s17s18s25;s20s21;s15s26;d14;d15;;;s12s13;s9s30d34d35;s10;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s31;s29;/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;2.9498,3.369,0;.868,-.4978,0;.868,1.5138,0;;5.7907,1.3743,0;6.2932,2.2448,0;4.7908,3.1121,0;4.2883,2.2416,0;3.0046,5.7625,0;1.7162,4.2328,0;-.605,2.6479,0;2.3604,4.9977,0;2.6938,-.3125,0;4.7857,1.3684,0;0,1.0058,0;5.7907,3.1094,0;3.1253,4.3535,0;4.7859,-.3636,0;2.0095,3.0287,0;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;6.2609,1.2042,0;5.7058,.8815,0;6.6756,2.5669,0;6.6765,1.9237,0;4.3211,3.2835,0;4.8785,3.6043,0;3.904,1.9217,0;3.3871,5.4404,0;2.6222,6.0846,0;3.3268,6.1449,0;1.3338,4.5549,0;2.0986,3.9107,0;1.3941,3.8504,0;-1.0742,2.475,0;-.1358,2.8208,0;-.7779,3.1171,0;1.978,5.3198,0;3.5954,4.5236,0;-.4922,.918,0;
Duplicates	CHEMBL102186_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102186_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102186_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102186_s0_p7.sdf