CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199007 (2541955)

Formula C₂₆H₃₀N₄O₄S

MW 494.61

InChIKey WODPQZOZWZAOTM-IYGFCSSANA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 5.2229

PSA 148.66

MR 136.455

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.97208

PM7_Total_Energy_ev -5700.58621

PM7_Electronic_Energy_ev -46752.87928

PM7_Dipole_Debye 7.82012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.944

PM7_LUMO_Energy_ev -1.09

PM7_COSMO_Area_square_ang 526.35

PM7_COSMO_Volue_cubic_ang 588.7

PM7_Electron_Affinity_ev 1.09

PM7_Ionization_Energy_ev 8.944

PM7_Energy_Gap_ev 7.854

PM7_Global_Hardness_ev 3.927

PM7_Global_Softness_ev 0.2546473134708429

PM7_Chemical_Potential_ev -5.017

PM7_Electronigativity_ev 5.017

PM7_Back_Donation_Energy_ev -0.98175

PM7_Electrophilicity_ev 3.204773236567354

OPENEYE_Name ~{N}-[(6~{S})-2-[[8-(hydroxyamino)-8-oxo-octanoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide

SMILES c1ccc2c(c1)cccc2C(=O)NC3Cc4c(nc(s4)NC(=O)CCCCCCC(=O)NO)CC3

Canonical_SMILES ONC(=O)CCCCCCC(=O)Nc1nc2c(s1)C[C@H](CC2)NC(=O)c1cccc2c1cccc2

InChI 1/C26H30N4O4S/c31-23(12-3-1-2-4-13-24(32)30-34)29-26-28-21-15-14-18(16-22(21)35-26)27-25(33)20-11-7-9-17-8-5-6-10-19(17)20/h5-11,18,34H,1-4,12-16H2,(H,27,33)(H,30,32)(H,28,29,31)/f/h27,29-30H

InChI_3D 1S/C26H30N4O4S/c31-23(12-3-1-2-4-13-24(32)30-34)29-26-28-21-15-14-18(16-22(21)35-26)27-25(33)20-11-7-9-17-8-5-6-10-19(17)20/h5-11,18,34H,1-4,12-16H2,(H,27,33)(H,30,32)(H,28,29,31)/t18-/m0/s1

AuxInfo 1/1/N:25,26,23,24,1,2,3,4,6,5,7,21,22,19,17,18,8,20,9,10,11,12,15,16,14,13,29,27,28,30,32,33,31,34,35/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;;s10;;;s11;s12;s17;s18s19;s15;s16;s21;s22;s23;s24s25;s11d13;s13s15;s14s20;s16;d14;d15;d16;s30;s12s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;s34;/rC:-5.2911,3.5881,0;-4.3005,3.7621,0;-4.6879,.1661,0;-5.6313,2.6472,0;-3.6503,2.9951,0;-5.3321,.9373,0;-3.6976,.3413,0;-4.9906,1.8772,0;-4.0003,2.0524,0;-3.3516,1.2877,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-2.3671,1.4633,0;4.7857,1.3684,0;11.7857,1.3688,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;5.7857,1.3685,0;10.7857,1.3688,0;6.7857,1.3685,0;9.7857,1.3687,0;7.7857,1.3686,0;8.7857,1.3686,0;2.6938,-.3125,0;4.2858,.5024,0;-1.7228,.6985,0;12.2857,2.2349,0;-2.0269,2.4037,0;4.2857,2.2344,0;12.2858,.5028,0;13.2857,2.2349,0;2.6938,1.3169,0;-5.6127,3.9709,0;-4.1305,4.2323,0;-4.8593,-.3036,0;-6.1238,2.5609,0;-3.1578,3.0816,0;-5.8246,.8509,0;-3.3764,-.0419,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;5.7857,1.8685,0;5.7858,.8685,0;10.7858,.8688,0;10.7857,1.8688,0;6.7857,1.8685,0;6.7858,.8685,0;9.7858,.8687,0;9.7857,1.8687,0;7.7857,1.8686,0;7.7858,.8686,0;8.7858,.8686,0;8.7857,1.8686,0;4.5358,.0694,0;-1.8929,.2283,0;12.0357,2.6679,0;13.5357,2.668,0;

Duplicates CHEMBL5199007

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199007.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199007.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199007.sdf

Formula	C₂₆H₃₀N₄O₄S
MW	494.61
InChIKey	WODPQZOZWZAOTM-IYGFCSSANA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	5.2229
PSA	148.66
MR	136.455
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.97208
PM7_Total_Energy_ev	-5700.58621
PM7_Electronic_Energy_ev	-46752.87928
PM7_Dipole_Debye	7.82012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.944
PM7_LUMO_Energy_ev	-1.09
PM7_COSMO_Area_square_ang	526.35
PM7_COSMO_Volue_cubic_ang	588.7
PM7_Electron_Affinity_ev	1.09
PM7_Ionization_Energy_ev	8.944
PM7_Energy_Gap_ev	7.854
PM7_Global_Hardness_ev	3.927
PM7_Global_Softness_ev	0.2546473134708429
PM7_Chemical_Potential_ev	-5.017
PM7_Electronigativity_ev	5.017
PM7_Back_Donation_Energy_ev	-0.98175
PM7_Electrophilicity_ev	3.204773236567354
OPENEYE_Name	~{N}-[(6~{S})-2-[[8-(hydroxyamino)-8-oxo-octanoyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]naphthalene-1-carboxamide
SMILES	c1ccc2c(c1)cccc2C(=O)NC3Cc4c(nc(s4)NC(=O)CCCCCCC(=O)NO)CC3
Canonical_SMILES	ONC(=O)CCCCCCC(=O)Nc1nc2c(s1)C[C@H](CC2)NC(=O)c1cccc2c1cccc2
InChI	1/C26H30N4O4S/c31-23(12-3-1-2-4-13-24(32)30-34)29-26-28-21-15-14-18(16-22(21)35-26)27-25(33)20-11-7-9-17-8-5-6-10-19(17)20/h5-11,18,34H,1-4,12-16H2,(H,27,33)(H,30,32)(H,28,29,31)/f/h27,29-30H
InChI_3D	1S/C26H30N4O4S/c31-23(12-3-1-2-4-13-24(32)30-34)29-26-28-21-15-14-18(16-22(21)35-26)27-25(33)20-11-7-9-17-8-5-6-10-19(17)20/h5-11,18,34H,1-4,12-16H2,(H,27,33)(H,30,32)(H,28,29,31)/t18-/m0/s1
AuxInfo	1/1/N:25,26,23,24,1,2,3,4,6,5,7,21,22,19,17,18,8,20,9,10,11,12,15,16,14,13,29,27,28,30,32,33,31,34,35/F:m/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;d11;;s10;;;s11;s12;s17;s18s19;s15;s16;s21;s22;s23;s24s25;s11d13;s13s15;s14s20;s16;d14;d15;d16;s30;s12s13;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;s34;/rC:-5.2911,3.5881,0;-4.3005,3.7621,0;-4.6879,.1661,0;-5.6313,2.6472,0;-3.6503,2.9951,0;-5.3321,.9373,0;-3.6976,.3413,0;-4.9906,1.8772,0;-4.0003,2.0524,0;-3.3516,1.2877,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;-2.3671,1.4633,0;4.7857,1.3684,0;11.7857,1.3688,0;.868,-.4978,0;.868,1.5138,0;;0,1.0058,0;5.7857,1.3685,0;10.7857,1.3688,0;6.7857,1.3685,0;9.7857,1.3687,0;7.7857,1.3686,0;8.7857,1.3686,0;2.6938,-.3125,0;4.2858,.5024,0;-1.7228,.6985,0;12.2857,2.2349,0;-2.0269,2.4037,0;4.2857,2.2344,0;12.2858,.5028,0;13.2857,2.2349,0;2.6938,1.3169,0;-5.6127,3.9709,0;-4.1305,4.2323,0;-4.8593,-.3036,0;-6.1238,2.5609,0;-3.1578,3.0816,0;-5.8246,.8509,0;-3.3764,-.0419,0;1.1888,-.8814,0;.5468,-.881,0;.5459,1.8962,0;1.1901,1.8962,0;-.1701,-.4702,0;-.4925,.0863,0;-.1729,1.475,0;5.7857,1.8685,0;5.7858,.8685,0;10.7858,.8688,0;10.7857,1.8688,0;6.7857,1.8685,0;6.7858,.8685,0;9.7858,.8687,0;9.7857,1.8687,0;7.7857,1.8686,0;7.7858,.8686,0;8.7858,.8686,0;8.7857,1.8686,0;4.5358,.0694,0;-1.8929,.2283,0;12.0357,2.6679,0;13.5357,2.668,0;
Duplicates	CHEMBL5199007
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199007.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199007.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199007.sdf