CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111160_s0_t1 (12121)

Formula C₂₃H₂₆N₅O₄S₂

MW 500.61

InChIKey WQOVDOSQVKHRBT-DKJMWZLONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.76

logP 3.5597

PSA 180.56

MR 137.997

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 102.54196

PM7_Total_Energy_ev -5633.46119

PM7_Electronic_Energy_ev -55299.02588

PM7_Dipole_Debye 8.8734

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.836

PM7_LUMO_Energy_ev -6.233

PM7_COSMO_Area_square_ang 422.35

PM7_COSMO_Volue_cubic_ang 567.83

PM7_Electron_Affinity_ev 6.233

PM7_Ionization_Energy_ev 10.836

PM7_Energy_Gap_ev 4.603

PM7_Global_Hardness_ev 2.3015

PM7_Global_Softness_ev 0.43449923962633064

PM7_Chemical_Potential_ev -8.5345

PM7_Electronigativity_ev 8.5345

PM7_Back_Donation_Energy_ev -0.575375

PM7_Electrophilicity_ev 15.823960514881598

OPENEYE_Name ~{N}-[(6~{R})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-[(3~{Z})-6-methyl-2-oxo-3-(p-tolylmethylsulfonylimino)pyridin-1-ium-1-yl]acetamide

SMILES c1cc(ccc1C)CS(=O)(=O)N=C2C=CC(=[N+](C2=O)CC(=O)NC3Cc4c(nc(s4)N)CC3)C

Canonical_SMILES O=C(C[N]1=C(C)C=C/C(=NS(=O)(=O)Cc2ccc(cc2)C)/C1=O)N[C@@H]1CCc2c(C1)sc(n2)N

InChI 1/C23H25N5O4S2/c1-14-3-6-16(7-4-14)13-34(31,32)27-19-9-5-15(2)28(22(19)30)12-21(29)25-17-8-10-18-20(11-17)33-23(24)26-18/h3-7,9,17H,8,10-13H2,1-2H3,(H2-,24,25,26,29)/p+1/fC23H26N5O4S2/h25H,24H2/q+1

InChI_3D 1S/C23H26N5O4S2/c1-14-3-6-16(7-4-14)13-34(31,32)27-19-9-5-15(2)28(22(19)30)12-21(29)25-17-8-10-18-20(11-17)33-23(24)26-18/h3-7,9,17H,8,10-13H2,1-2H3,(H2,24,26)(H,25,29)/b27-19-/t17-/m1/s1

AuxInfo 1/6/N:20,21,1,2,10,3,4,18,11,16,17,23,22,5,12,6,19,7,14,8,15,13,9,26,28,24,27,25,30,29,31,32,33,34/E:(3,4)(6,7)(31,32)/F:m/E:m/CRV:28+1,29-1,34.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;d10;s10;;s11s13;;s7;s8;s16;s17s18;s5;s12;s6;s15;s7d9;d12s13s23;s9;w14;s15s19;d13;d15;;;s8s9;s22s27d31d32;s1;s2;s3;s4;s10;s11;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s26;s28;/rC:-7.7116,10.0518,0;-6.0827,10.6493,0;-7.3655,9.1081,0;-5.7366,9.7055,0;-7.0685,10.8176,0;-6.3762,8.9302,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-1.991,6.4139,0;-2.977,6.5808,0;-1.6434,5.4706,0;-3.2715,4.8708,0;-3.619,5.814,0;-1.5905,2.8177,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-7.4129,11.7564,0;-.6575,5.3038,0;-6.0319,7.9913,0;-1.9362,3.756,0;2.6938,-.3125,0;-2.2819,4.6943,0;4.2858,.5024,0;-5.3431,6.1136,0;-.605,2.6479,0;-3.9135,4.1041,0;-2.2303,2.0491,0;-6.6263,6.7081,0;-4.7487,7.3968,0;2.6938,1.3169,0;-5.6875,7.0525,0;-8.2041,10.1381,0;-5.7629,11.0335,0;-7.6871,8.7252,0;-5.2437,9.6214,0;-1.6716,6.7986,0;-3.1498,7.0499,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-6.9434,11.9286,0;-7.8823,11.5843,0;-7.585,12.2259,0;-.7409,4.8108,0;-.1645,5.2204,0;-.574,5.7968,0;-6.5013,7.8191,0;-5.5624,8.1635,0;-2.4054,3.5831,0;-1.467,3.9289,0;4.5358,.9354,0;4.5358,.0694,0;-.2851,3.0322,0;

Duplicates CHEMBL111160_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111160_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111160_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111160_s0_t1.sdf

Formula	C₂₃H₂₆N₅O₄S₂
MW	500.61
InChIKey	WQOVDOSQVKHRBT-DKJMWZLONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.76
logP	3.5597
PSA	180.56
MR	137.997
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	102.54196
PM7_Total_Energy_ev	-5633.46119
PM7_Electronic_Energy_ev	-55299.02588
PM7_Dipole_Debye	8.8734
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.836
PM7_LUMO_Energy_ev	-6.233
PM7_COSMO_Area_square_ang	422.35
PM7_COSMO_Volue_cubic_ang	567.83
PM7_Electron_Affinity_ev	6.233
PM7_Ionization_Energy_ev	10.836
PM7_Energy_Gap_ev	4.603
PM7_Global_Hardness_ev	2.3015
PM7_Global_Softness_ev	0.43449923962633064
PM7_Chemical_Potential_ev	-8.5345
PM7_Electronigativity_ev	8.5345
PM7_Back_Donation_Energy_ev	-0.575375
PM7_Electrophilicity_ev	15.823960514881598
OPENEYE_Name	~{N}-[(6~{R})-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-2-[(3~{Z})-6-methyl-2-oxo-3-(p-tolylmethylsulfonylimino)pyridin-1-ium-1-yl]acetamide
SMILES	c1cc(ccc1C)CS(=O)(=O)N=C2C=CC(=[N+](C2=O)CC(=O)NC3Cc4c(nc(s4)N)CC3)C
Canonical_SMILES	O=C(C[N]1=C(C)C=C/C(=NS(=O)(=O)Cc2ccc(cc2)C)/C1=O)N[C@@H]1CCc2c(C1)sc(n2)N
InChI	1/C23H25N5O4S2/c1-14-3-6-16(7-4-14)13-34(31,32)27-19-9-5-15(2)28(22(19)30)12-21(29)25-17-8-10-18-20(11-17)33-23(24)26-18/h3-7,9,17H,8,10-13H2,1-2H3,(H2-,24,25,26,29)/p+1/fC23H26N5O4S2/h25H,24H2/q+1
InChI_3D	1S/C23H26N5O4S2/c1-14-3-6-16(7-4-14)13-34(31,32)27-19-9-5-15(2)28(22(19)30)12-21(29)25-17-8-10-18-20(11-17)33-23(24)26-18/h3-7,9,17H,8,10-13H2,1-2H3,(H2,24,26)(H,25,29)/b27-19-/t17-/m1/s1
AuxInfo	1/6/N:20,21,1,2,10,3,4,18,11,16,17,23,22,5,12,6,19,7,14,8,15,13,9,26,28,24,27,25,30,29,31,32,33,34/E:(3,4)(6,7)(31,32)/F:m/E:m/CRV:28+1,29-1,34.6/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNN+NNNOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;;;d10;s10;;s11s13;;s7;s8;s16;s17s18;s5;s12;s6;s15;s7d9;d12s13s23;s9;w14;s15s19;d13;d15;;;s8s9;s22s27d31d32;s1;s2;s3;s4;s10;s11;s16;s16;s17;s17;s18;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s26;s26;s28;/rC:-7.7116,10.0518,0;-6.0827,10.6493,0;-7.3655,9.1081,0;-5.7366,9.7055,0;-7.0685,10.8176,0;-6.3762,8.9302,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-1.991,6.4139,0;-2.977,6.5808,0;-1.6434,5.4706,0;-3.2715,4.8708,0;-3.619,5.814,0;-1.5905,2.8177,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;-7.4129,11.7564,0;-.6575,5.3038,0;-6.0319,7.9913,0;-1.9362,3.756,0;2.6938,-.3125,0;-2.2819,4.6943,0;4.2858,.5024,0;-5.3431,6.1136,0;-.605,2.6479,0;-3.9135,4.1041,0;-2.2303,2.0491,0;-6.6263,6.7081,0;-4.7487,7.3968,0;2.6938,1.3169,0;-5.6875,7.0525,0;-8.2041,10.1381,0;-5.7629,11.0335,0;-7.6871,8.7252,0;-5.2437,9.6214,0;-1.6716,6.7986,0;-3.1498,7.0499,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.4922,.918,0;-6.9434,11.9286,0;-7.8823,11.5843,0;-7.585,12.2259,0;-.7409,4.8108,0;-.1645,5.2204,0;-.574,5.7968,0;-6.5013,7.8191,0;-5.5624,8.1635,0;-2.4054,3.5831,0;-1.467,3.9289,0;4.5358,.9354,0;4.5358,.0694,0;-.2851,3.0322,0;
Duplicates	CHEMBL111160_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111160_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111160_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111160_s0_t1.sdf