CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101145_s0 (1225)

Formula C₂₂H₂₄N₂O₈

MW 444.44

InChIKey AOUFLZQXBYFGOZ-AVXPPIFQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 1.5895

PSA 151.26

MR 111.806

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -300.64289

PM7_Total_Energy_ev -5761.5682

PM7_Electronic_Energy_ev -49882.70365

PM7_Dipole_Debye 4.04125

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.095

PM7_LUMO_Energy_ev -1.319

PM7_COSMO_Area_square_ang 415.64

PM7_COSMO_Volue_cubic_ang 506.69

PM7_Electron_Affinity_ev 1.319

PM7_Ionization_Energy_ev 9.095

PM7_Energy_Gap_ev 7.776

PM7_Global_Hardness_ev 3.888

PM7_Global_Softness_ev 0.257201646090535

PM7_Chemical_Potential_ev -5.207

PM7_Electronigativity_ev 5.207

PM7_Back_Donation_Energy_ev -0.972

PM7_Electrophilicity_ev 3.4867346965020576

OPENEYE_Name 1-[2-[[(1~{R})-1-[[(2~{R},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethoxy]naphthalene-2-carboxylic acid

SMILES c1ccc2c(c1)ccc(c2OCC(=O)NC(C(=O)NC3CC(=O)OC3O)C(C)C)C(=O)O

Canonical_SMILES O=C(N[C@@H](C(=O)N[C@H]1CC(=O)O[C@H]1O)C(C)C)COc1c(ccc2c1cccc2)C(=O)O

InChI 1/C22H24N2O8/c1-11(2)18(20(27)23-15-9-17(26)32-22(15)30)24-16(25)10-31-19-13-6-4-3-5-12(13)7-8-14(19)21(28)29/h3-8,11,15,18,22,30H,9-10H2,1-2H3,(H,23,27)(H,24,25)(H,28,29)/f/h23-24,28H

InChI_3D 1S/C22H24N2O8/c1-11(2)18(20(27)23-15-9-17(26)32-22(15)30)24-16(25)10-31-19-13-6-4-3-5-12(13)7-8-14(19)21(28)29/h3-8,11,15,18,22,30H,9-10H2,1-2H3,(H,23,27)(H,24,25)(H,28,29)/t15-,18+,22+/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,15,20,22,7,8,9,16,13,11,21,10,14,12,17,23,24,27,25,28,26,30,31,32,29/E:(1,2)(28,29)/F:18,19,1,2,3,4,5,6,15,20,22,7,8,9,16,13,11,21,10,14,12,17,23,24,27,25,28,30,26,31,32,29/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;s9;;;s11;s15;s16;;;s13;s14;s18s19s21;s14s16;s13s21;d11;d12;d13;d14;s11s17;s12;s17;s10s20;s1;s2;s3;s4;s5;s6;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s24;s30;s31;/rC:.4038,-7.5293,0;.6171,-6.5465,0;1.1464,-8.1999,0;1.573,-6.2344,0;2.8425,-8.5692,0;3.8,-8.2642,0;2.1014,-7.8978,0;2.3134,-6.9147,0;4.012,-7.2811,0;3.2666,-6.6031,0;-.3065,.9518,0;4.9643,-6.9759,0;2.1491,-3.5512,0;2.2868,-1.161,0;;1.0015,0,0;1.3133,.9518,0;.2041,-1.9748,0;.2758,-3.3872,0;2.8911,-4.2216,0;1.6165,-1.9031,0;.9461,-2.6452,0;1.9793,-.2095,0;2.3585,-2.5734,0;-1.2577,1.2604,0;5.7048,-7.648,0;1.1975,-3.8587,0;3.2646,-1.3705,0;.5008,1.5426,0;5.1762,-5.9986,0;1.8142,1.8173,0;3.6332,-4.8919,0;-.0722,-7.6825,0;.246,-6.2114,0;1.0402,-8.6885,0;1.679,-5.7457,0;2.7364,-9.0578,0;4.1701,-8.6004,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;.5392,-1.6038,0;-.1311,-2.3459,0;-.167,-1.6397,0;-.0952,-3.0521,0;.6469,-3.7224,0;-.0593,-3.7583,0;3.2263,-3.8505,0;2.556,-4.5926,0;1.2454,-1.5679,0;1.3172,-2.9803,0;2.3145,.1615,0;2.8343,-2.4197,0;5.6523,-5.846,0;1.5647,2.2506,0;

Duplicates CHEMBL101145_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101145_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101145_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101145_s0.sdf

Formula	C₂₂H₂₄N₂O₈
MW	444.44
InChIKey	AOUFLZQXBYFGOZ-AVXPPIFQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	1.5895
PSA	151.26
MR	111.806
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-300.64289
PM7_Total_Energy_ev	-5761.5682
PM7_Electronic_Energy_ev	-49882.70365
PM7_Dipole_Debye	4.04125
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.095
PM7_LUMO_Energy_ev	-1.319
PM7_COSMO_Area_square_ang	415.64
PM7_COSMO_Volue_cubic_ang	506.69
PM7_Electron_Affinity_ev	1.319
PM7_Ionization_Energy_ev	9.095
PM7_Energy_Gap_ev	7.776
PM7_Global_Hardness_ev	3.888
PM7_Global_Softness_ev	0.257201646090535
PM7_Chemical_Potential_ev	-5.207
PM7_Electronigativity_ev	5.207
PM7_Back_Donation_Energy_ev	-0.972
PM7_Electrophilicity_ev	3.4867346965020576
OPENEYE_Name	1-[2-[[(1~{R})-1-[[(2~{R},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]carbamoyl]-2-methyl-propyl]amino]-2-oxo-ethoxy]naphthalene-2-carboxylic acid
SMILES	c1ccc2c(c1)ccc(c2OCC(=O)NC(C(=O)NC3CC(=O)OC3O)C(C)C)C(=O)O
Canonical_SMILES	O=C(N[C@@H](C(=O)N[C@H]1CC(=O)O[C@H]1O)C(C)C)COc1c(ccc2c1cccc2)C(=O)O
InChI	1/C22H24N2O8/c1-11(2)18(20(27)23-15-9-17(26)32-22(15)30)24-16(25)10-31-19-13-6-4-3-5-12(13)7-8-14(19)21(28)29/h3-8,11,15,18,22,30H,9-10H2,1-2H3,(H,23,27)(H,24,25)(H,28,29)/f/h23-24,28H
InChI_3D	1S/C22H24N2O8/c1-11(2)18(20(27)23-15-9-17(26)32-22(15)30)24-16(25)10-31-19-13-6-4-3-5-12(13)7-8-14(19)21(28)29/h3-8,11,15,18,22,30H,9-10H2,1-2H3,(H,23,27)(H,24,25)(H,28,29)/t15-,18+,22+/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,15,20,22,7,8,9,16,13,11,21,10,14,12,17,23,24,27,25,28,26,30,31,32,29/E:(1,2)(28,29)/F:18,19,1,2,3,4,5,6,15,20,22,7,8,9,16,13,11,21,10,14,12,17,23,24,27,25,28,30,26,31,32,29/E:(1,2)/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s6;s8d9;;s9;;;s11;s15;s16;;;s13;s14;s18s19s21;s14s16;s13s21;d11;d12;d13;d14;s11s17;s12;s17;s10s20;s1;s2;s3;s4;s5;s6;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s22;s23;s24;s30;s31;/rC:.4038,-7.5293,0;.6171,-6.5465,0;1.1464,-8.1999,0;1.573,-6.2344,0;2.8425,-8.5692,0;3.8,-8.2642,0;2.1014,-7.8978,0;2.3134,-6.9147,0;4.012,-7.2811,0;3.2666,-6.6031,0;-.3065,.9518,0;4.9643,-6.9759,0;2.1491,-3.5512,0;2.2868,-1.161,0;;1.0015,0,0;1.3133,.9518,0;.2041,-1.9748,0;.2758,-3.3872,0;2.8911,-4.2216,0;1.6165,-1.9031,0;.9461,-2.6452,0;1.9793,-.2095,0;2.3585,-2.5734,0;-1.2577,1.2604,0;5.7048,-7.648,0;1.1975,-3.8587,0;3.2646,-1.3705,0;.5008,1.5426,0;5.1762,-5.9986,0;1.8142,1.8173,0;3.6332,-4.8919,0;-.0722,-7.6825,0;.246,-6.2114,0;1.0402,-8.6885,0;1.679,-5.7457,0;2.7364,-9.0578,0;4.1701,-8.6004,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;.5392,-1.6038,0;-.1311,-2.3459,0;-.167,-1.6397,0;-.0952,-3.0521,0;.6469,-3.7224,0;-.0593,-3.7583,0;3.2263,-3.8505,0;2.556,-4.5926,0;1.2454,-1.5679,0;1.3172,-2.9803,0;2.3145,.1615,0;2.8343,-2.4197,0;5.6523,-5.846,0;1.5647,2.2506,0;
Duplicates	CHEMBL101145_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101145_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101145_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101145_s0.sdf