CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106983 (7416)

Formula C₂₆H₂₇Cl₂N₃O₉

MW 596.42

InChIKey HMIDYYFIOOLUIA-NMGQTPRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 40

Number_Rings 2

Number_Bonds 68

Rotat_Bonds 19

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.33

logP 3.6711

PSA 177.2

MR 142.363

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.05451

PM7_Total_Energy_ev -7309.33081

PM7_Electronic_Energy_ev -64050.31326

PM7_Dipole_Debye 2.95487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.833

PM7_LUMO_Energy_ev -0.995

PM7_COSMO_Area_square_ang 579.06

PM7_COSMO_Volue_cubic_ang 678.29

PM7_Electron_Affinity_ev 0.995

PM7_Ionization_Energy_ev 9.833

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -5.414

PM7_Electronigativity_ev 5.414

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 3.3165191219732972

OPENEYE_Name (3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxo-pentanoic acid

SMILES c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C(=O)COC(=O)c2c(cccc2Cl)Cl)CC(=O)O)C)C

Canonical_SMILES OC(=O)C[C@@H](C(=O)COC(=O)c1c(Cl)cccc1Cl)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)C

InChI 1/C26H27Cl2N3O9/c1-14(29-23(35)15(2)30-26(38)40-12-16-7-4-3-5-8-16)24(36)31-19(11-21(33)34)20(32)13-39-25(37)22-17(27)9-6-10-18(22)28/h3-10,14-15,19H,11-13H2,1-2H3,(H,29,35)(H,30,38)(H,31,36)(H,33,34)/f/h29-31,33H

InChI_3D 1S/C26H27Cl2N3O9/c1-14(29-23(35)15(2)30-26(38)40-12-16-7-4-3-5-8-16)24(36)31-19(11-21(33)34)20(32)13-39-25(37)22-17(27)9-6-10-18(22)28/h3-10,14-15,19H,11-13H2,1-2H3,(H,29,35)(H,30,38)(H,31,36)(H,33,34)/t14-,15-,19-/m0/s1

AuxInfo 1/1/N:19,20,1,2,3,4,5,6,7,8,23,21,22,25,26,10,11,12,24,14,17,9,16,15,13,18,39,40,28,29,27,31,34,36,33,32,30,35,37,38/E:(4,5)(7,8)(9,10)(17,18)(27,28)(33,34)/F:19,20,1,2,3,4,5,6,7,8,23,21,22,25,26,10,11,12,24,14,17,9,16,15,13,18,39,40,28,29,27,31,36,34,33,32,30,35,37,38/E:(4,5)(7,8)(9,10)(17,18)(27,28)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;;;;;s10;s14;s17;s14s23;s15s19;s16s20;s15s24;s16s25;s18s26;d13;d14;d15;d16;d17;d18;s17;s13s22;s18s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;6.4282,7.5982,0;-.8675,1.5027,0;.8675,1.5027,0;5.5592,7.1032,0;6.4311,8.6034,0;4.6962,8.6085,0;0,2.0104,0;4.6932,7.6033,0;5.5651,9.1136,0;3.8301,9.1085,0;2.0981,11.1085,0;.366,9.1085,0;-.5,6.8764,0;.232,12.3405,0;-.866,4.5104,0;-1.366,8.1085,0;.5,5.1444,0;0,3.0104,0;2.9641,10.6085,0;.732,11.4745,0;1.232,10.6085,0;-.5,8.6085,0;0,6.0104,0;.366,10.1085,0;0,7.7425,0;-.866,5.5104,0;2.9641,8.6085,0;2.0981,12.1085,0;1.232,8.6085,0;-1.5,6.8764,0;-.768,12.3405,0;-1.7321,4.0104,0;.732,13.2066,0;3.8301,10.1085,0;0,4.0104,0;3.8264,7.1046,0;5.5681,10.1136,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.8601,7.3463,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5577,6.6032,0;6.8656,8.8508,0;-1.116,7.6755,0;-1.616,8.5415,0;-1.799,7.8585,0;.067,4.8944,0;.933,5.3944,0;.75,4.7114,0;-.5,3.0104,0;.5,3.0104,0;2.7141,10.1755,0;3.2141,11.0415,0;.299,11.2245,0;1.1651,11.7245,0;1.482,10.1755,0;-.75,9.0415,0;.433,6.2604,0;-.067,10.3585,0;.5,7.7425,0;-1.299,5.7604,0;.482,13.6396,0;

Duplicates CHEMBL106983;CHEMBL110217

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106983.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106983.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106983.sdf

Formula	C₂₆H₂₇Cl₂N₃O₉
MW	596.42
InChIKey	HMIDYYFIOOLUIA-NMGQTPRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	40
Number_Rings	2
Number_Bonds	68
Rotat_Bonds	19
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.33
logP	3.6711
PSA	177.2
MR	142.363
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.05451
PM7_Total_Energy_ev	-7309.33081
PM7_Electronic_Energy_ev	-64050.31326
PM7_Dipole_Debye	2.95487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.833
PM7_LUMO_Energy_ev	-0.995
PM7_COSMO_Area_square_ang	579.06
PM7_COSMO_Volue_cubic_ang	678.29
PM7_Electron_Affinity_ev	0.995
PM7_Ionization_Energy_ev	9.833
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-5.414
PM7_Electronigativity_ev	5.414
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	3.3165191219732972
OPENEYE_Name	(3~{S})-3-[[(2~{S})-2-[[(2~{S})-2-(benzyloxycarbonylamino)propanoyl]amino]propanoyl]amino]-5-(2,6-dichlorobenzoyl)oxy-4-oxo-pentanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)NC(C(=O)NC(C(=O)COC(=O)c2c(cccc2Cl)Cl)CC(=O)O)C)C
Canonical_SMILES	OC(=O)C[C@@H](C(=O)COC(=O)c1c(Cl)cccc1Cl)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)C
InChI	1/C26H27Cl2N3O9/c1-14(29-23(35)15(2)30-26(38)40-12-16-7-4-3-5-8-16)24(36)31-19(11-21(33)34)20(32)13-39-25(37)22-17(27)9-6-10-18(22)28/h3-10,14-15,19H,11-13H2,1-2H3,(H,29,35)(H,30,38)(H,31,36)(H,33,34)/f/h29-31,33H
InChI_3D	1S/C26H27Cl2N3O9/c1-14(29-23(35)15(2)30-26(38)40-12-16-7-4-3-5-8-16)24(36)31-19(11-21(33)34)20(32)13-39-25(37)22-17(27)9-6-10-18(22)28/h3-10,14-15,19H,11-13H2,1-2H3,(H,29,35)(H,30,38)(H,31,36)(H,33,34)/t14-,15-,19-/m0/s1
AuxInfo	1/1/N:19,20,1,2,3,4,5,6,7,8,23,21,22,25,26,10,11,12,24,14,17,9,16,15,13,18,39,40,28,29,27,31,34,36,33,32,30,35,37,38/E:(4,5)(7,8)(9,10)(17,18)(27,28)(33,34)/F:19,20,1,2,3,4,5,6,7,8,23,21,22,25,26,10,11,12,24,14,17,9,16,15,13,18,39,40,28,29,27,31,36,34,33,32,30,35,37,38/E:(4,5)(7,8)(9,10)(17,18)(27,28)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;s9;;;;;;;;s10;s14;s17;s14s23;s15s19;s16s20;s15s24;s16s25;s18s26;d13;d14;d15;d16;d17;d18;s17;s13s22;s18s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s29;s36;/rC:;-.8675,.4975,0;.8675,.4975,0;6.4282,7.5982,0;-.8675,1.5027,0;.8675,1.5027,0;5.5592,7.1032,0;6.4311,8.6034,0;4.6962,8.6085,0;0,2.0104,0;4.6932,7.6033,0;5.5651,9.1136,0;3.8301,9.1085,0;2.0981,11.1085,0;.366,9.1085,0;-.5,6.8764,0;.232,12.3405,0;-.866,4.5104,0;-1.366,8.1085,0;.5,5.1444,0;0,3.0104,0;2.9641,10.6085,0;.732,11.4745,0;1.232,10.6085,0;-.5,8.6085,0;0,6.0104,0;.366,10.1085,0;0,7.7425,0;-.866,5.5104,0;2.9641,8.6085,0;2.0981,12.1085,0;1.232,8.6085,0;-1.5,6.8764,0;-.768,12.3405,0;-1.7321,4.0104,0;.732,13.2066,0;3.8301,10.1085,0;0,4.0104,0;3.8264,7.1046,0;5.5681,10.1136,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;6.8601,7.3463,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5577,6.6032,0;6.8656,8.8508,0;-1.116,7.6755,0;-1.616,8.5415,0;-1.799,7.8585,0;.067,4.8944,0;.933,5.3944,0;.75,4.7114,0;-.5,3.0104,0;.5,3.0104,0;2.7141,10.1755,0;3.2141,11.0415,0;.299,11.2245,0;1.1651,11.7245,0;1.482,10.1755,0;-.75,9.0415,0;.433,6.2604,0;-.067,10.3585,0;.5,7.7425,0;-1.299,5.7604,0;.482,13.6396,0;
Duplicates	CHEMBL106983;CHEMBL110217
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106983.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106983.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106983.sdf