CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111475 (12509)

Formula C₂₄H₂₆N₄O₆S

MW 498.55

InChIKey GIJWOCNEPGCMND-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 3.2766

PSA 137.52

MR 134.904

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.63225

PM7_Total_Energy_ev -5990.12169

PM7_Electronic_Energy_ev -54508.83992

PM7_Dipole_Debye 6.53112

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -1.482

PM7_COSMO_Area_square_ang 457.86

PM7_COSMO_Volue_cubic_ang 564.66

PM7_Electron_Affinity_ev 1.482

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -5.3485

PM7_Electronigativity_ev 5.3485

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 3.699269656019656

OPENEYE_Name (1~{S},2~{R},3~{S})-4-acetyl-1-[4-(4-isoquinolylmethoxy)phenyl]sulfonyl-3-methyl-piperazine-2-carbohydroxamic acid

SMILES c1ccc2c(c1)cncc2COc3ccc(cc3)S(=O)(=O)N4CCN(C(C4C(=O)NO)C)C(=O)C

Canonical_SMILES ONC(=O)[C@H]1[C@H](C)N(CCN1S(=O)(=O)c1ccc(cc1)OCc1cncc2c1cccc2)C(=O)C

InChI 1/C24H26N4O6S/c1-16-23(24(30)26-31)28(12-11-27(16)17(2)29)35(32,33)21-9-7-20(8-10-21)34-15-19-14-25-13-18-5-3-4-6-22(18)19/h3-10,13-14,16,23,31H,11-12,15H2,1-2H3,(H,26,30)/f/h26H

InChI_3D 1S/C24H26N4O6S/c1-16-23(24(30)26-31)28(12-11-27(16)17(2)29)35(32,33)21-9-7-20(8-10-21)34-15-19-14-25-13-18-5-3-4-6-22(18)19/h3-10,13-14,16,23,31H,11-12,15H2,1-2H3,(H,26,30)/t16-,23+/m0/s1

AuxInfo 1/1/N:23,22,1,2,3,4,5,6,7,8,18,19,9,10,24,21,17,11,13,14,15,12,20,16,25,28,26,27,30,29,33,31,32,34,35/E:(7,8)(9,10)(32,33)/F:m/E:m/CRV:35.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3s9;d4s11;d10s12;s5d6;s7d8;;;;s18;s16;s20;s17;s21;s13;d9s10;s17s18s21;s19s20;s16;d16;d17;;;s28;s14s24;s15s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s33;/rC:0,1.0089,0;;.8707,1.5185,0;.8707,-.4993,0;.8622,-2.4931,0;1.7213,-4.0005,0;-.0112,-2.9908,0;.848,-4.4982,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;2.6039,-.5053,0;1.7239,-3.0004,0;-.0227,-3.9959,0;-3.7382,-3.1312,0;-5.0271,-6.8482,0;-2.6363,-6.4839,0;-1.7631,-5.9862,0;-2.6221,-4.479,0;-3.4953,-4.9767,0;-5.0327,-7.8481,0;-5.2215,-5.2643,0;2.5983,-1.5053,0;3.4848,1.0014,0;-3.5067,-5.9816,0;-1.7603,-4.9862,0;-3.3901,-2.1937,0;-4.7242,-3.2984,0;-5.8904,-6.3433,0;-1.3866,-3.6223,0;-.3963,-5.3599,0;-4.0279,-1.4235,0;2.5927,-2.5053,0;-.8915,-4.4911,0;-.4338,1.2576,0;-.4326,-.2506,0;.8707,2.0185,0;.8712,-.9993,0;.8657,-1.9931,0;2.1533,-4.2522,0;-.442,-2.7371,0;.8466,-4.9982,0;2.614,2.0125,0;3.9121,-.2597,0;-2.3163,-6.8681,0;-2.9584,-6.8664,0;-1.2704,-5.9012,0;-1.5943,-6.4569,0;-2.2979,-4.0984,0;-3.6628,-4.5056,0;-5.5327,-7.8453,0;-4.5327,-7.8509,0;-5.0355,-8.3481,0;-5.1394,-5.7575,0;-5.3037,-4.7711,0;-5.7147,-5.3465,0;3.0983,-1.5081,0;2.0983,-1.5025,0;-2.8972,-2.1101,0;-3.8539,-.9548,0;

Duplicates CHEMBL111475

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111475.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111475.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111475.sdf

Formula	C₂₄H₂₆N₄O₆S
MW	498.55
InChIKey	GIJWOCNEPGCMND-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	3.2766
PSA	137.52
MR	134.904
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.63225
PM7_Total_Energy_ev	-5990.12169
PM7_Electronic_Energy_ev	-54508.83992
PM7_Dipole_Debye	6.53112
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-1.482
PM7_COSMO_Area_square_ang	457.86
PM7_COSMO_Volue_cubic_ang	564.66
PM7_Electron_Affinity_ev	1.482
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-5.3485
PM7_Electronigativity_ev	5.3485
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	3.699269656019656
OPENEYE_Name	(1~{S},2~{R},3~{S})-4-acetyl-1-[4-(4-isoquinolylmethoxy)phenyl]sulfonyl-3-methyl-piperazine-2-carbohydroxamic acid
SMILES	c1ccc2c(c1)cncc2COc3ccc(cc3)S(=O)(=O)N4CCN(C(C4C(=O)NO)C)C(=O)C
Canonical_SMILES	ONC(=O)[C@H]1[C@H](C)N(CCN1S(=O)(=O)c1ccc(cc1)OCc1cncc2c1cccc2)C(=O)C
InChI	1/C24H26N4O6S/c1-16-23(24(30)26-31)28(12-11-27(16)17(2)29)35(32,33)21-9-7-20(8-10-21)34-15-19-14-25-13-18-5-3-4-6-22(18)19/h3-10,13-14,16,23,31H,11-12,15H2,1-2H3,(H,26,30)/f/h26H
InChI_3D	1S/C24H26N4O6S/c1-16-23(24(30)26-31)28(12-11-27(16)17(2)29)35(32,33)21-9-7-20(8-10-21)34-15-19-14-25-13-18-5-3-4-6-22(18)19/h3-10,13-14,16,23,31H,11-12,15H2,1-2H3,(H,26,30)/t16-,23+/m0/s1
AuxInfo	1/1/N:23,22,1,2,3,4,5,6,7,8,18,19,9,10,24,21,17,11,13,14,15,12,20,16,25,28,26,27,30,29,33,31,32,34,35/E:(7,8)(9,10)(32,33)/F:m/E:m/CRV:35.6/rA:61cCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3s9;d4s11;d10s12;s5d6;s7d8;;;;s18;s16;s20;s17;s21;s13;d9s10;s17s18s21;s19s20;s16;d16;d17;;;s28;s14s24;s15s27d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s28;s33;/rC:0,1.0089,0;;.8707,1.5185,0;.8707,-.4993,0;.8622,-2.4931,0;1.7213,-4.0005,0;-.0112,-2.9908,0;.848,-4.4982,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;2.6039,-.5053,0;1.7239,-3.0004,0;-.0227,-3.9959,0;-3.7382,-3.1312,0;-5.0271,-6.8482,0;-2.6363,-6.4839,0;-1.7631,-5.9862,0;-2.6221,-4.479,0;-3.4953,-4.9767,0;-5.0327,-7.8481,0;-5.2215,-5.2643,0;2.5983,-1.5053,0;3.4848,1.0014,0;-3.5067,-5.9816,0;-1.7603,-4.9862,0;-3.3901,-2.1937,0;-4.7242,-3.2984,0;-5.8904,-6.3433,0;-1.3866,-3.6223,0;-.3963,-5.3599,0;-4.0279,-1.4235,0;2.5927,-2.5053,0;-.8915,-4.4911,0;-.4338,1.2576,0;-.4326,-.2506,0;.8707,2.0185,0;.8712,-.9993,0;.8657,-1.9931,0;2.1533,-4.2522,0;-.442,-2.7371,0;.8466,-4.9982,0;2.614,2.0125,0;3.9121,-.2597,0;-2.3163,-6.8681,0;-2.9584,-6.8664,0;-1.2704,-5.9012,0;-1.5943,-6.4569,0;-2.2979,-4.0984,0;-3.6628,-4.5056,0;-5.5327,-7.8453,0;-4.5327,-7.8509,0;-5.0355,-8.3481,0;-5.1394,-5.7575,0;-5.3037,-4.7711,0;-5.7147,-5.3465,0;3.0983,-1.5081,0;2.0983,-1.5025,0;-2.8972,-2.1101,0;-3.8539,-.9548,0;
Duplicates	CHEMBL111475
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111475.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111475.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111475.sdf