CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199189 (2542142)

Formula C₂₁H₂₂N₄O₆S

MW 458.49

InChIKey JHSGRRNCQDDQBC-MPIMZMORNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.51

logP 3.2429

PSA 141.02

MR 113.156

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.15025

PM7_Total_Energy_ev -5565.79115

PM7_Electronic_Energy_ev -46079.7691

PM7_Dipole_Debye 7.77301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.976

PM7_LUMO_Energy_ev -1.641

PM7_COSMO_Area_square_ang 423.36

PM7_COSMO_Volue_cubic_ang 501.02

PM7_Electron_Affinity_ev 1.641

PM7_Ionization_Energy_ev 8.976

PM7_Energy_Gap_ev 7.335

PM7_Global_Hardness_ev 3.6675

PM7_Global_Softness_ev 0.27266530334015

PM7_Chemical_Potential_ev -5.3085

PM7_Electronigativity_ev 5.3085

PM7_Back_Donation_Energy_ev -0.916875

PM7_Electrophilicity_ev 3.841877607361963

OPENEYE_Name 4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyltetrahydropyran-4-carbohydroxamic acid

SMILES c1cc(ccc1c2cn(nn2)c3ccc(cc3)S(=O)(=O)C4(CCOCC4)C(=O)NO)OC

Canonical_SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(cc1)n1nnc(c1)c1ccc(cc1)OC

InChI 1/C21H22N4O6S/c1-30-17-6-2-15(3-7-17)19-14-25(24-22-19)16-4-8-18(9-5-16)32(28,29)21(20(26)23-27)10-12-31-13-11-21/h2-9,14,27H,10-13H2,1H3,(H,23,26)/f/h23H

InChI_3D 1S/C21H22N4O6S/c1-30-17-6-2-15(3-7-17)19-14-25(24-22-19)16-4-8-18(9-5-16)32(28,29)21(20(26)23-27)10-12-31-13-11-21/h2-9,14,27H,10-13H2,1H3,(H,23,26)

AuxInfo 1/1/N:21,1,2,3,4,5,6,7,8,16,17,18,19,9,10,11,12,13,14,15,20,22,25,23,24,26,30,27,28,31,29,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)/F:m/E:m/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;;;;s16;s17;s15s16s17;;s14;d22;s9s11s23;s15;d15;;;s18s19;s25;s12s21;s13s20d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s25;s30;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;-.0625,2.087,0;1.6725,2.0896,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;-.064,3.0922,0;1.671,3.0948,0;;-.2823,-1.76,0;.8058,1.5908,0;-1.4662,-3.3849,0;.8027,3.6012,0;.3065,-.9518,0;2.5218,6.0466,0;-.1857,6.1741,0;1.1427,7.2901,0;-.8323,6.9438,0;.4962,8.0598,0;.7985,6.3512,0;-1.6495,-5.1073,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;3.1649,6.8124,0;2.8634,5.1068,0;-.1988,4.5997,0;1.8012,4.6027,0;-.4946,7.8905,0;4.1496,6.6383,0;-2.055,-4.1932,0;.8012,4.6012,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.4948,1.8357,0;2.1055,1.8397,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;-.4982,3.3402,0;2.1043,3.3442,0;-.4756,.1543,0;-.0136,5.7047,0;-.6184,5.9235,0;1.4643,7.673,0;1.5754,7.0395,0;-1.1527,6.56,0;-1.2664,7.1918,0;.3267,8.5302,0;.9295,8.3092,0;-1.1924,-4.9045,0;-2.1065,-5.31,0;-1.4467,-5.5643,0;2.9941,7.2823,0;4.4712,7.0212,0;

Duplicates CHEMBL5199189

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199189.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199189.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199189.sdf

Formula	C₂₁H₂₂N₄O₆S
MW	458.49
InChIKey	JHSGRRNCQDDQBC-MPIMZMORNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.51
logP	3.2429
PSA	141.02
MR	113.156
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.15025
PM7_Total_Energy_ev	-5565.79115
PM7_Electronic_Energy_ev	-46079.7691
PM7_Dipole_Debye	7.77301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.976
PM7_LUMO_Energy_ev	-1.641
PM7_COSMO_Area_square_ang	423.36
PM7_COSMO_Volue_cubic_ang	501.02
PM7_Electron_Affinity_ev	1.641
PM7_Ionization_Energy_ev	8.976
PM7_Energy_Gap_ev	7.335
PM7_Global_Hardness_ev	3.6675
PM7_Global_Softness_ev	0.27266530334015
PM7_Chemical_Potential_ev	-5.3085
PM7_Electronigativity_ev	5.3085
PM7_Back_Donation_Energy_ev	-0.916875
PM7_Electrophilicity_ev	3.841877607361963
OPENEYE_Name	4-[4-[4-(4-methoxyphenyl)triazol-1-yl]phenyl]sulfonyltetrahydropyran-4-carbohydroxamic acid
SMILES	c1cc(ccc1c2cn(nn2)c3ccc(cc3)S(=O)(=O)C4(CCOCC4)C(=O)NO)OC
Canonical_SMILES	ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(cc1)n1nnc(c1)c1ccc(cc1)OC
InChI	1/C21H22N4O6S/c1-30-17-6-2-15(3-7-17)19-14-25(24-22-19)16-4-8-18(9-5-16)32(28,29)21(20(26)23-27)10-12-31-13-11-21/h2-9,14,27H,10-13H2,1H3,(H,23,26)/f/h23H
InChI_3D	1S/C21H22N4O6S/c1-30-17-6-2-15(3-7-17)19-14-25(24-22-19)16-4-8-18(9-5-16)32(28,29)21(20(26)23-27)10-12-31-13-11-21/h2-9,14,27H,10-13H2,1H3,(H,23,26)
AuxInfo	1/1/N:21,1,2,3,4,5,6,7,8,16,17,18,19,9,10,11,12,13,14,15,20,22,25,23,24,26,30,27,28,31,29,32/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(28,29)/F:m/E:m/CRV:32.6/rA:54nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;s1d2;s3d4;s5d6;s7d8;d9s10;;;;s16;s17;s15s16s17;;s14;d22;s9s11s23;s15;d15;;;s18s19;s25;s12s21;s13s20d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;s21;s25;s30;/rC:.1259,-2.673,0;-1.2765,-1.6513,0;-.0625,2.087,0;1.6725,2.0896,0;-.4661,-3.4854,0;-1.8684,-2.4638,0;-.064,3.0922,0;1.671,3.0948,0;;-.2823,-1.76,0;.8058,1.5908,0;-1.4662,-3.3849,0;.8027,3.6012,0;.3065,-.9518,0;2.5218,6.0466,0;-.1857,6.1741,0;1.1427,7.2901,0;-.8323,6.9438,0;.4962,8.0598,0;.7985,6.3512,0;-1.6495,-5.1073,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;3.1649,6.8124,0;2.8634,5.1068,0;-.1988,4.5997,0;1.8012,4.6027,0;-.4946,7.8905,0;4.1496,6.6383,0;-2.055,-4.1932,0;.8012,4.6012,0;.6231,-2.7252,0;-1.4786,-1.194,0;-.4948,1.8357,0;2.1055,1.8397,0;-.2619,-3.9419,0;-2.3654,-2.4094,0;-.4982,3.3402,0;2.1043,3.3442,0;-.4756,.1543,0;-.0136,5.7047,0;-.6184,5.9235,0;1.4643,7.673,0;1.5754,7.0395,0;-1.1527,6.56,0;-1.2664,7.1918,0;.3267,8.5302,0;.9295,8.3092,0;-1.1924,-4.9045,0;-2.1065,-5.31,0;-1.4467,-5.5643,0;2.9941,7.2823,0;4.4712,7.0212,0;
Duplicates	CHEMBL5199189
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199189.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199189.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199189.sdf