CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112228 (13390)

Formula C₂₆H₃₃N₃O₆S

MW 515.62

InChIKey NHYKXKJQMNWIQQ-GVOFSWTBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 70

Rotat_Bonds 18

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.32

logP 3.907

PSA 170.13

MR 137.028

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.59927

PM7_Total_Energy_ev -6146.2557

PM7_Electronic_Energy_ev -61615.98531

PM7_Dipole_Debye 3.47852

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.998

PM7_LUMO_Energy_ev -1.324

PM7_COSMO_Area_square_ang 467.51

PM7_COSMO_Volue_cubic_ang 632.14

PM7_Electron_Affinity_ev 1.324

PM7_Ionization_Energy_ev 8.998

PM7_Energy_Gap_ev 7.674

PM7_Global_Hardness_ev 3.837

PM7_Global_Softness_ev 0.26062027625749284

PM7_Chemical_Potential_ev -5.161

PM7_Electronigativity_ev 5.161

PM7_Back_Donation_Energy_ev -0.95925

PM7_Electrophilicity_ev 3.4709305446963774

OPENEYE_Name 2-[(2~{S},3~{R})-3-[[(1~{S})-1-benzyl-2-(methylamino)-2-oxo-ethyl]carbamoyl]-2-(hydroxycarbamoyl)-5-methyl-hexyl]sulfanylbenzoic acid

SMILES c1ccc(cc1)CC(C(=O)NC)NC(=O)C(CC(C)C)C(C(=O)NO)CSc2ccccc2C(=O)O

Canonical_SMILES ONC(=O)[C@H]([C@H](C(=O)N[C@H](C(=O)NC)Cc1ccccc1)CC(C)C)CSc1ccccc1C(=O)O

InChI 1/C26H33N3O6S/c1-16(2)13-19(23(30)28-21(25(32)27-3)14-17-9-5-4-6-10-17)20(24(31)29-35)15-36-22-12-8-7-11-18(22)26(33)34/h4-12,16,19-21,35H,13-15H2,1-3H3,(H,27,32)(H,28,30)(H,29,31)(H,33,34)/f/h27-29,33H

InChI_3D 1S/C26H33N3O6S/c1-16(2)13-19(23(30)28-21(25(32)27-3)14-17-9-5-4-6-10-17)20(24(31)29-35)15-36-22-12-8-7-11-18(22)26(33)34/h4-12,16,19-21,35H,13-15H2,1-3H3,(H,27,32)(H,28,30)(H,29,31)(H,33,34)/t19-,20+,21+/m1/s1

AuxInfo 1/1/N:17,18,19,1,3,4,2,5,7,8,6,9,21,20,22,26,11,10,23,24,25,12,14,15,16,13,27,28,29,31,32,33,30,34,35,36/E:(1,2)(5,6)(9,10)(33,34)/F:17,18,19,1,3,4,2,5,7,8,6,9,21,20,22,26,11,10,23,24,25,12,14,15,16,13,27,28,29,31,32,33,34,30,35,36/E:(1,2)(5,6)(9,10)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;;;;;s11;;;s14s21;s15s22s23;s16s20;s17s18s21;s16s19;s14s25;s15;d13;d14;d15;d16;s13;s29;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s34;s35;/rC:;.1071,9.3816,0;-.8675,.4975,0;.8675,.4975,0;.11,8.3816,0;-.7575,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;-.7605,7.879,0;-1.628,9.3816,0;0,2.0104,0;-1.634,8.3764,0;-2.4926,9.8841,0;-1.5,4.8764,0;-3.5,5.8764,0;0,5.0104,0;-3.5,2.8764,0;-2.5,1.8764,0;1.732,5.0104,0;0,3.0104,0;-2.5,3.8764,0;-2.5,6.8764,0;-2.5,4.8764,0;-2.5,5.8764,0;0,4.0104,0;-2.5,2.8764,0;.866,5.5104,0;-1,4.0104,0;-4,5.0104,0;-2.4896,10.8841,0;-1,5.7425,0;-4,6.7425,0;-.866,5.5104,0;-3.3601,9.3867,0;-5,5.0104,0;-2.5,7.8764,0;0,-.5,0;.5401,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;.5434,8.1322,0;-.7568,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.7591,7.379,0;-3.5,3.3764,0;-3.5,2.3764,0;-4,2.8764,0;-2,1.8764,0;-3,1.8764,0;-2.5,1.3764,0;1.982,5.4434,0;1.482,4.5774,0;2.1651,4.7604,0;.5,3.0104,0;-.5,3.0104,0;-3,3.8764,0;-2,3.8764,0;-3,6.8764,0;-2,6.8764,0;-3,4.8764,0;-2,5.8764,0;.5,4.0104,0;-2,2.8764,0;.866,6.0104,0;-1.25,3.5774,0;-3.75,4.5774,0;-3.7924,9.6379,0;-5.25,4.5774,0;

Duplicates CHEMBL112228

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112228.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112228.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112228.sdf

Formula	C₂₆H₃₃N₃O₆S
MW	515.62
InChIKey	NHYKXKJQMNWIQQ-GVOFSWTBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	70
Rotat_Bonds	18
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.32
logP	3.907
PSA	170.13
MR	137.028
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.59927
PM7_Total_Energy_ev	-6146.2557
PM7_Electronic_Energy_ev	-61615.98531
PM7_Dipole_Debye	3.47852
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.998
PM7_LUMO_Energy_ev	-1.324
PM7_COSMO_Area_square_ang	467.51
PM7_COSMO_Volue_cubic_ang	632.14
PM7_Electron_Affinity_ev	1.324
PM7_Ionization_Energy_ev	8.998
PM7_Energy_Gap_ev	7.674
PM7_Global_Hardness_ev	3.837
PM7_Global_Softness_ev	0.26062027625749284
PM7_Chemical_Potential_ev	-5.161
PM7_Electronigativity_ev	5.161
PM7_Back_Donation_Energy_ev	-0.95925
PM7_Electrophilicity_ev	3.4709305446963774
OPENEYE_Name	2-[(2~{S},3~{R})-3-[[(1~{S})-1-benzyl-2-(methylamino)-2-oxo-ethyl]carbamoyl]-2-(hydroxycarbamoyl)-5-methyl-hexyl]sulfanylbenzoic acid
SMILES	c1ccc(cc1)CC(C(=O)NC)NC(=O)C(CC(C)C)C(C(=O)NO)CSc2ccccc2C(=O)O
Canonical_SMILES	ONC(=O)[C@H]([C@H](C(=O)N[C@H](C(=O)NC)Cc1ccccc1)CC(C)C)CSc1ccccc1C(=O)O
InChI	1/C26H33N3O6S/c1-16(2)13-19(23(30)28-21(25(32)27-3)14-17-9-5-4-6-10-17)20(24(31)29-35)15-36-22-12-8-7-11-18(22)26(33)34/h4-12,16,19-21,35H,13-15H2,1-3H3,(H,27,32)(H,28,30)(H,29,31)(H,33,34)/f/h27-29,33H
InChI_3D	1S/C26H33N3O6S/c1-16(2)13-19(23(30)28-21(25(32)27-3)14-17-9-5-4-6-10-17)20(24(31)29-35)15-36-22-12-8-7-11-18(22)26(33)34/h4-12,16,19-21,35H,13-15H2,1-3H3,(H,27,32)(H,28,30)(H,29,31)(H,33,34)/t19-,20+,21+/m1/s1
AuxInfo	1/1/N:17,18,19,1,3,4,2,5,7,8,6,9,21,20,22,26,11,10,23,24,25,12,14,15,16,13,27,28,29,31,32,33,30,34,35,36/E:(1,2)(5,6)(9,10)(33,34)/F:17,18,19,1,3,4,2,5,7,8,6,9,21,20,22,26,11,10,23,24,25,12,14,15,16,13,27,28,29,31,32,33,34,30,35,36/E:(1,2)(5,6)(9,10)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s10;;;;;;;s11;;;s14s21;s15s22s23;s16s20;s17s18s21;s16s19;s14s25;s15;d13;d14;d15;d16;s13;s29;s12s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s28;s29;s34;s35;/rC:;.1071,9.3816,0;-.8675,.4975,0;.8675,.4975,0;.11,8.3816,0;-.7575,9.8842,0;-.8675,1.5027,0;.8675,1.5027,0;-.7605,7.879,0;-1.628,9.3816,0;0,2.0104,0;-1.634,8.3764,0;-2.4926,9.8841,0;-1.5,4.8764,0;-3.5,5.8764,0;0,5.0104,0;-3.5,2.8764,0;-2.5,1.8764,0;1.732,5.0104,0;0,3.0104,0;-2.5,3.8764,0;-2.5,6.8764,0;-2.5,4.8764,0;-2.5,5.8764,0;0,4.0104,0;-2.5,2.8764,0;.866,5.5104,0;-1,4.0104,0;-4,5.0104,0;-2.4896,10.8841,0;-1,5.7425,0;-4,6.7425,0;-.866,5.5104,0;-3.3601,9.3867,0;-5,5.0104,0;-2.5,7.8764,0;0,-.5,0;.5401,9.6316,0;-1.3001,.2469,0;1.3001,.2469,0;.5434,8.1322,0;-.7568,10.3842,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.7591,7.379,0;-3.5,3.3764,0;-3.5,2.3764,0;-4,2.8764,0;-2,1.8764,0;-3,1.8764,0;-2.5,1.3764,0;1.982,5.4434,0;1.482,4.5774,0;2.1651,4.7604,0;.5,3.0104,0;-.5,3.0104,0;-3,3.8764,0;-2,3.8764,0;-3,6.8764,0;-2,6.8764,0;-3,4.8764,0;-2,5.8764,0;.5,4.0104,0;-2,2.8764,0;.866,6.0104,0;-1.25,3.5774,0;-3.75,4.5774,0;-3.7924,9.6379,0;-5.25,4.5774,0;
Duplicates	CHEMBL112228
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112228.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112228.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112228.sdf