CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198463 (2541390)

Formula C₂₆H₂₄N₄O₅S

MW 504.56

InChIKey KMXAXPCBRVZOGA-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.52

logP 4.9013

PSA 131.79

MR 132.1

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.00252

PM7_Total_Energy_ev -5911.66122

PM7_Electronic_Energy_ev -51417.76642

PM7_Dipole_Debye 6.49986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.196

PM7_LUMO_Energy_ev -1.693

PM7_COSMO_Area_square_ang 472.54

PM7_COSMO_Volue_cubic_ang 564.17

PM7_Electron_Affinity_ev 1.693

PM7_Ionization_Energy_ev 9.196

PM7_Energy_Gap_ev 7.503

PM7_Global_Hardness_ev 3.7515

PM7_Global_Softness_ev 0.2665600426496068

PM7_Chemical_Potential_ev -5.4445

PM7_Electronigativity_ev 5.4445

PM7_Back_Donation_Energy_ev -0.937875

PM7_Electrophilicity_ev 3.9507637278421965

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

SMILES c1ccc(cc1)c2ccc(cc2)c3cn(nn3)c4ccc(cc4)S(=O)(=O)C5(CCOCC5)C(=O)NO

Canonical_SMILES ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(cc1)n1nnc(c1)c1ccc(cc1)c1ccccc1

InChI 1/C26H24N4O5S/c31-25(28-32)26(14-16-35-17-15-26)36(33,34)23-12-10-22(11-13-23)30-18-24(27-29-30)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-13,18,32H,14-17H2,(H,28,31)/f/h28H

InChI_3D 1S/C26H24N4O5S/c31-25(28-32)26(14-16-35-17-15-26)36(33,34)23-12-10-22(11-13-23)30-18-24(27-29-30)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-13,18,32H,14-17H2,(H,28,31)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,22,23,24,25,14,15,16,17,18,19,20,21,26,27,30,28,29,31,35,32,33,34,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(33,34)/F:m/E:m/CRV:36.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;;d4s5;s6d7s15;s8d9;s10d11;s12d13;d14s17;;;;s22;s23;s21s22s23;s20;d27;s14s18s28;s21;d21;;;s24s25;s30;s19s26d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s30;s35;/rC:-3.2388,-5.8181,0;-3.647,-4.9052,0;-2.2447,-5.9268,0;-3.0551,-4.0927,0;-1.6528,-5.1144,0;-1.8744,-2.472,0;-.4721,-3.4937,0;-1.2825,-1.6596,0;.1198,-2.6812,0;-.0625,2.087,0;1.6725,2.0896,0;-.064,3.0922,0;1.671,3.0948,0;;-2.055,-4.1932,0;-1.4662,-3.3849,0;-.2823,-1.76,0;.8058,1.5908,0;.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;1.308,-.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;.8012,4.6012,0;-3.5333,-6.2222,0;-4.1443,-4.853,0;-2.0426,-6.3841,0;-3.2592,-3.6363,0;-1.1558,-5.1687,0;-2.3716,-2.4198,0;-.27,-3.951,0;-1.4866,-1.2031,0;.6169,-2.7356,0;-.4948,1.8357,0;2.1055,1.8397,0;-.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;2.9941,7.2823,0;4.4712,7.0212,0;

Duplicates CHEMBL5198463

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198463.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198463.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198463.sdf

Formula	C₂₆H₂₄N₄O₅S
MW	504.56
InChIKey	KMXAXPCBRVZOGA-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.52
logP	4.9013
PSA	131.79
MR	132.1
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.00252
PM7_Total_Energy_ev	-5911.66122
PM7_Electronic_Energy_ev	-51417.76642
PM7_Dipole_Debye	6.49986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.196
PM7_LUMO_Energy_ev	-1.693
PM7_COSMO_Area_square_ang	472.54
PM7_COSMO_Volue_cubic_ang	564.17
PM7_Electron_Affinity_ev	1.693
PM7_Ionization_Energy_ev	9.196
PM7_Energy_Gap_ev	7.503
PM7_Global_Hardness_ev	3.7515
PM7_Global_Softness_ev	0.2665600426496068
PM7_Chemical_Potential_ev	-5.4445
PM7_Electronigativity_ev	5.4445
PM7_Back_Donation_Energy_ev	-0.937875
PM7_Electrophilicity_ev	3.9507637278421965
OPENEYE_Name	4-[4-[4-(4-phenylphenyl)triazol-1-yl]phenyl]sulfonyltetrahydropyran-4-carbohydroxamic acid
SMILES	c1ccc(cc1)c2ccc(cc2)c3cn(nn3)c4ccc(cc4)S(=O)(=O)C5(CCOCC5)C(=O)NO
Canonical_SMILES	ONC(=O)C1(CCOCC1)S(=O)(=O)c1ccc(cc1)n1nnc(c1)c1ccc(cc1)c1ccccc1
InChI	1/C26H24N4O5S/c31-25(28-32)26(14-16-35-17-15-26)36(33,34)23-12-10-22(11-13-23)30-18-24(27-29-30)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-13,18,32H,14-17H2,(H,28,31)/f/h28H
InChI_3D	1S/C26H24N4O5S/c31-25(28-32)26(14-16-35-17-15-26)36(33,34)23-12-10-22(11-13-23)30-18-24(27-29-30)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-13,18,32H,14-17H2,(H,28,31)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,22,23,24,25,14,15,16,17,18,19,20,21,26,27,30,28,29,31,35,32,33,34,36/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(33,34)/F:m/E:m/CRV:36.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;;;d10;s11;;d4s5;s6d7s15;s8d9;s10d11;s12d13;d14s17;;;;s22;s23;s21s22s23;s20;d27;s14s18s28;s21;d21;;;s24s25;s30;s19s26d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s30;s35;/rC:-3.2388,-5.8181,0;-3.647,-4.9052,0;-2.2447,-5.9268,0;-3.0551,-4.0927,0;-1.6528,-5.1144,0;-1.8744,-2.472,0;-.4721,-3.4937,0;-1.2825,-1.6596,0;.1198,-2.6812,0;-.0625,2.087,0;1.6725,2.0896,0;-.064,3.0922,0;1.671,3.0948,0;;-2.055,-4.1932,0;-1.4662,-3.3849,0;-.2823,-1.76,0;.8058,1.5908,0;.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;1.308,-.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;.8012,4.6012,0;-3.5333,-6.2222,0;-4.1443,-4.853,0;-2.0426,-6.3841,0;-3.2592,-3.6363,0;-1.1558,-5.1687,0;-2.3716,-2.4198,0;-.27,-3.951,0;-1.4866,-1.2031,0;.6169,-2.7356,0;-.4948,1.8357,0;2.1055,1.8397,0;-.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;2.9941,7.2823,0;4.4712,7.0212,0;
Duplicates	CHEMBL5198463
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198463.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198463.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198463.sdf