CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197015 (2539866)

Formula C₂₈H₃₀N₆O₆S₂

MW 610.7

InChIKey JCXVWMWEFKRQCE-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 42

Number_Rings 7

Number_Bonds 78

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 1.51

logP 5.1927

PSA 179.68

MR 162.816

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.04114

PM7_Total_Energy_ev -7083.87849

PM7_Electronic_Energy_ev -68776.22396

PM7_Dipole_Debye 9.5763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -1.355

PM7_COSMO_Area_square_ang 554.48

PM7_COSMO_Volue_cubic_ang 682.95

PM7_Electron_Affinity_ev 1.355

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 7.417

PM7_Global_Hardness_ev 3.7085

PM7_Global_Softness_ev 0.2696508022111366

PM7_Chemical_Potential_ev -5.0635

PM7_Electronigativity_ev 5.0635

PM7_Back_Donation_Energy_ev -0.927125

PM7_Electrophilicity_ev 3.456792807064851

OPENEYE_Name 2-[(1~{S})-1-cyclopropylethyl]-6-[4-methyl-2-[[6-(2-oxooxazolidin-3-yl)-2-pyridyl]amino]thiazol-5-yl]-~{N}-(oxetan-3-yl)-3-oxo-isoindoline-4-sulfonamide

SMILES c1cc(nc(c1)Nc2nc(c(s2)c3cc4c(c(c3)S(=O)(=O)NC5COC5)C(=O)N(C4)C(C6CC6)C)C)N7C(=O)OCC7

Canonical_SMILES C[C@H](N1Cc2c(C1=O)c(cc(c2)c1sc(nc1C)Nc1cccc(n1)N1CCOC1=O)S(=O)(=O)NC1COC1)C1CC1

InChI 1/C28H30N6O6S2/c1-15-25(41-27(29-15)31-22-4-3-5-23(30-22)33-8-9-40-28(33)36)18-10-19-12-34(16(2)17-6-7-17)26(35)24(19)21(11-18)42(37,38)32-20-13-39-14-20/h3-5,10-11,16-17,20,32H,6-9,12-14H2,1-2H3,(H,29,30,31)/f/h31H

InChI_3D 1S/C28H30N6O6S2/c1-15-25(41-27(29-15)31-22-4-3-5-23(30-22)33-8-9-40-28(33)36)18-10-19-12-34(16(2)17-6-7-17)26(35)24(19)21(11-18)42(37,38)32-20-13-39-14-20/h3-5,10-11,16-17,20,32H,6-9,12-14H2,1-2H3,(H,29,30,31)/t16-/m0/s1

AuxInfo 1/1/N:26,27,1,3,2,18,19,20,21,4,5,17,22,23,11,28,24,6,8,25,9,13,12,7,10,15,14,16,29,30,33,34,31,32,35,36,37,38,40,39,41,42/E:(6,7)(13,14)(37,38)/F:m/E:m/CRV:42.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;;s4d7;d5s7;s6;d10;s2;d3;;s7;;s8;;s18;;s20;;;s18s19;s22s23;s11;;s24s27;s11d14;d12s13;s12s16s20;s15s17s28;s13s14;s25;d15;d16;;;s16s21;s22s23;s10s14;s9s34d37d38;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s33;s34;/rC:-4.7665,4.7325,0;-5.3553,3.9242,0;-3.7715,4.6325,0;.868,1.5137,0;;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;-.8675,1.5033,0;-1.7786,1.0911,0;-4.9449,3.0065,0;-3.3611,3.7149,0;-1.9552,2.7033,0;2.6938,-.3126,0;-5.2244,1.2456,0;2.6938,1.3168,0;5.2722,2.427,0;4.6297,3.1932,0;-6.5351,2.2007,0;-6.844,1.2495,0;3.2476,-3.8742,0;1.8815,-4.2394,0;4.2857,2.2523,0;2.3819,-3.3738,0;-1.982,.112,0;4.2859,-.4977,0;4.2858,.5023,0;-2.4511,1.8331,0;-3.9457,2.8972,0;-5.5338,2.1983,0;3.2858,.5022,0;-2.3661,3.615,0;.8669,-2.4979,0;3.0028,-1.2637,0;-4.2736,.9356,0;1.8674,-1.4985,0;-.1326,-1.4973,0;-6.0382,.6569,0;2.7471,-4.7399,0;-.9719,2.4981,0;.8674,-1.4979,0;-4.9707,5.1889,0;-5.8526,3.9763,0;-3.4789,5.0379,0;.868,2.0137,0;-.4327,-.2506,0;2.4905,1.7736,0;3.1268,1.5668,0;5.7052,2.677,0;5.4434,1.9572,0;4.1969,3.4437,0;4.9513,3.5761,0;-6.4821,2.6979,0;-7.0242,2.305,0;-7.3004,1.4537,0;-7.0956,.8175,0;3.4978,-3.4413,0;3.6805,-4.1244,0;1.6312,-4.6723,0;1.4486,-3.9892,0;3.7934,2.3394,0;2.6322,-2.9409,0;-1.4924,.0103,0;-2.4715,.2137,0;-2.0837,-.3775,0;3.7859,-.4978,0;4.2859,-.9977,0;4.7859,-.4977,0;4.7858,.5023,0;-2.0741,4.0208,0;.4337,-2.7477,0;

Duplicates CHEMBL5197015

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197015.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197015.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197015.sdf

Formula	C₂₈H₃₀N₆O₆S₂
MW	610.7
InChIKey	JCXVWMWEFKRQCE-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	42
Number_Rings	7
Number_Bonds	78
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	1.51
logP	5.1927
PSA	179.68
MR	162.816
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.04114
PM7_Total_Energy_ev	-7083.87849
PM7_Electronic_Energy_ev	-68776.22396
PM7_Dipole_Debye	9.5763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-1.355
PM7_COSMO_Area_square_ang	554.48
PM7_COSMO_Volue_cubic_ang	682.95
PM7_Electron_Affinity_ev	1.355
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	7.417
PM7_Global_Hardness_ev	3.7085
PM7_Global_Softness_ev	0.2696508022111366
PM7_Chemical_Potential_ev	-5.0635
PM7_Electronigativity_ev	5.0635
PM7_Back_Donation_Energy_ev	-0.927125
PM7_Electrophilicity_ev	3.456792807064851
OPENEYE_Name	2-[(1~{S})-1-cyclopropylethyl]-6-[4-methyl-2-[[6-(2-oxooxazolidin-3-yl)-2-pyridyl]amino]thiazol-5-yl]-~{N}-(oxetan-3-yl)-3-oxo-isoindoline-4-sulfonamide
SMILES	c1cc(nc(c1)Nc2nc(c(s2)c3cc4c(c(c3)S(=O)(=O)NC5COC5)C(=O)N(C4)C(C6CC6)C)C)N7C(=O)OCC7
Canonical_SMILES	C[C@H](N1Cc2c(C1=O)c(cc(c2)c1sc(nc1C)Nc1cccc(n1)N1CCOC1=O)S(=O)(=O)NC1COC1)C1CC1
InChI	1/C28H30N6O6S2/c1-15-25(41-27(29-15)31-22-4-3-5-23(30-22)33-8-9-40-28(33)36)18-10-19-12-34(16(2)17-6-7-17)26(35)24(19)21(11-18)42(37,38)32-20-13-39-14-20/h3-5,10-11,16-17,20,32H,6-9,12-14H2,1-2H3,(H,29,30,31)/f/h31H
InChI_3D	1S/C28H30N6O6S2/c1-15-25(41-27(29-15)31-22-4-3-5-23(30-22)33-8-9-40-28(33)36)18-10-19-12-34(16(2)17-6-7-17)26(35)24(19)21(11-18)42(37,38)32-20-13-39-14-20/h3-5,10-11,16-17,20,32H,6-9,12-14H2,1-2H3,(H,29,30,31)/t16-/m0/s1
AuxInfo	1/1/N:26,27,1,3,2,18,19,20,21,4,5,17,22,23,11,28,24,6,8,25,9,13,12,7,10,15,14,16,29,30,33,34,31,32,35,36,37,38,40,39,41,42/E:(6,7)(13,14)(37,38)/F:m/E:m/CRV:42.6/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4s5;;s4d7;d5s7;s6;d10;s2;d3;;s7;;s8;;s18;;s20;;;s18s19;s22s23;s11;;s24s27;s11d14;d12s13;s12s16s20;s15s17s28;s13s14;s25;d15;d16;;;s16s21;s22s23;s10s14;s9s34d37d38;s1;s2;s3;s4;s5;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s26;s26;s27;s27;s27;s28;s33;s34;/rC:-4.7665,4.7325,0;-5.3553,3.9242,0;-3.7715,4.6325,0;.868,1.5137,0;;0,1.0058,0;1.736,-.0013,0;1.736,1.0058,0;.868,-.4979,0;-.8675,1.5033,0;-1.7786,1.0911,0;-4.9449,3.0065,0;-3.3611,3.7149,0;-1.9552,2.7033,0;2.6938,-.3126,0;-5.2244,1.2456,0;2.6938,1.3168,0;5.2722,2.427,0;4.6297,3.1932,0;-6.5351,2.2007,0;-6.844,1.2495,0;3.2476,-3.8742,0;1.8815,-4.2394,0;4.2857,2.2523,0;2.3819,-3.3738,0;-1.982,.112,0;4.2859,-.4977,0;4.2858,.5023,0;-2.4511,1.8331,0;-3.9457,2.8972,0;-5.5338,2.1983,0;3.2858,.5022,0;-2.3661,3.615,0;.8669,-2.4979,0;3.0028,-1.2637,0;-4.2736,.9356,0;1.8674,-1.4985,0;-.1326,-1.4973,0;-6.0382,.6569,0;2.7471,-4.7399,0;-.9719,2.4981,0;.8674,-1.4979,0;-4.9707,5.1889,0;-5.8526,3.9763,0;-3.4789,5.0379,0;.868,2.0137,0;-.4327,-.2506,0;2.4905,1.7736,0;3.1268,1.5668,0;5.7052,2.677,0;5.4434,1.9572,0;4.1969,3.4437,0;4.9513,3.5761,0;-6.4821,2.6979,0;-7.0242,2.305,0;-7.3004,1.4537,0;-7.0956,.8175,0;3.4978,-3.4413,0;3.6805,-4.1244,0;1.6312,-4.6723,0;1.4486,-3.9892,0;3.7934,2.3394,0;2.6322,-2.9409,0;-1.4924,.0103,0;-2.4715,.2137,0;-2.0837,-.3775,0;3.7859,-.4978,0;4.2859,-.9977,0;4.7859,-.4977,0;4.7858,.5023,0;-2.0741,4.0208,0;.4337,-2.7477,0;
Duplicates	CHEMBL5197015
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197015.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197015.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197015.sdf