CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108473_s0 (9069)

Formula C₃₂H₄₁N₃O₁₂

MW 659.69

InChIKey JLBORDITBUFFMT-FEIXBXHONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 88

Number_Heavy_Atoms 47

Number_Rings 2

Number_Bonds 89

Rotat_Bonds 25

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 15

HB_Donor 5

HB_Acceptor 9

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 15

Lipinski_Violations 2

XLogP3 0

XLogP 1.42

logP 3.5101

PSA 218.1

MR 168.295

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -504.92883

PM7_Total_Energy_ev -8588.18743

PM7_Electronic_Energy_ev -91080.7244

PM7_Dipole_Debye 3.63621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -0.638

PM7_COSMO_Area_square_ang 611.2

PM7_COSMO_Volue_cubic_ang 799.13

PM7_Electron_Affinity_ev 0.638

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 8.722

PM7_Global_Hardness_ev 4.361

PM7_Global_Softness_ev 0.22930520522815867

PM7_Chemical_Potential_ev -4.999

PM7_Electronigativity_ev 4.999

PM7_Back_Donation_Energy_ev -1.09025

PM7_Electrophilicity_ev 2.8651686539784453

OPENEYE_Name (2~{S})-3-[4-[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-~{N}-oxalo-anilino]-2-methyl-propanoic acid

SMILES c1cc(c(c(c1)OCCCCNC(=O)C(Cc2ccc(cc2)N(C(=O)C(=O)O)CC(C(=O)O)C)NC(=O)OC(C)(C)C)C(=O)OC)O

Canonical_SMILES COC(=O)c1c(OCCCCNC(=O)[C@H](Cc2ccc(cc2)N(C(=O)C(=O)O)C[C@@H](C(=O)O)C)NC(=O)OC(C)(C)C)cccc1O

InChI 1/C32H41N3O12/c1-19(28(39)40)18-35(27(38)29(41)42)21-13-11-20(12-14-21)17-22(34-31(44)47-32(2,3)4)26(37)33-15-6-7-16-46-24-10-8-9-23(36)25(24)30(43)45-5/h8-14,19,22,36H,6-7,15-18H2,1-5H3,(H,33,37)(H,34,44)(H,39,40)(H,41,42)/f/h33-34,39,41H

InChI_3D 1S/C32H41N3O12/c1-19(28(39)40)18-35(27(38)29(41)42)21-13-11-20(12-14-21)17-22(34-31(44)47-32(2,3)4)26(37)33-15-6-7-16-46-24-10-8-9-23(36)25(24)30(43)45-5/h8-14,19,22,36H,6-7,15-18H2,1-5H3,(H,33,37)(H,34,44)(H,39,40)(H,41,42)/t19-,22-/m0/s1

AuxInfo 1/1/N:19,20,21,22,23,25,26,1,6,7,2,3,4,5,27,29,24,28,31,9,10,30,11,12,8,16,14,17,15,13,18,32,33,34,35,42,39,37,40,44,38,43,36,41,46,45,47/E:(2,3,4)(11,12)(13,14)(39,40)(41,42)/F:19,20,21,22,23,25,26,1,6,7,2,3,4,5,27,29,24,28,31,9,10,30,11,12,8,16,14,17,15,13,18,32,33,34,35,42,39,37,44,40,43,38,36,41,46,45,47/E:(2,3,4)(11,12)(13,14)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s8;;s14;;;;;;;;;s9;;s25;s25;;s26;s16s24;s17s19s28;s20s21s22;s16s27;s18s30;s10s14s28;d13;d14;d15;d16;d17;d18;s11;s15;s17;s12s29;s13s23;s18s32;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s34;s42;s43;s44;/rC:-.8675,.4975,0;-5.0532,7.523,0;-6.5557,8.3905,0;-4.5506,8.3936,0;-6.0531,9.2611,0;;-.8675,1.5027,0;.8675,1.5027,0;-6.0532,7.5259,0;-5.048,9.267,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-5.048,10.9991,0;-4.548,11.8651,0;-5.1962,5.0104,0;-1.548,10.133,0;-7.5622,4.6444,0;-2.548,9.133,0;-10.0622,3.7783,0;-9.0622,4.7783,0;-9.0622,2.7783,0;2.6054,3.4976,0;-6.9282,6.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-3.548,10.133,0;-.866,3.5104,0;-6.0622,5.5104,0;-2.548,10.133,0;-9.0622,3.7783,0;-4.3301,5.5104,0;-6.5622,4.6444,0;-4.548,10.133,0;2.5995,1.4976,0;-6.048,10.9991,0;-3.548,11.8651,0;-5.1962,4.0104,0;-1.048,9.267,0;-8.0622,5.5104,0;1.7328,-.0038,0;-5.048,12.7311,0;-1.048,10.9991,0;0,3.0104,0;1.7379,3.0001,0;-8.0622,3.7783,0;-1.3001,.2469,0;-4.8038,7.0897,0;-7.0557,8.3898,0;-4.0506,8.3921,0;-6.3044,9.6933,0;0,-.5,0;-1.3012,1.7514,0;-3.048,9.133,0;-2.048,9.133,0;-2.548,8.633,0;-10.0622,3.2783,0;-10.0622,4.2783,0;-10.5622,3.7783,0;-9.5622,4.7783,0;-8.5622,4.7783,0;-9.0622,5.2783,0;-8.5622,2.7783,0;-9.5622,2.7783,0;-9.0622,2.2783,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-7.3612,6.2604,0;-7.1782,5.5774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.548,10.633,0;-3.548,9.633,0;-.616,3.9434,0;-1.116,3.0774,0;-5.8122,5.9434,0;-2.548,10.633,0;-4.3301,6.0104,0;-6.3122,4.2114,0;2.1662,.2456,0;-4.798,13.1641,0;-.548,10.9991,0;

Duplicates CHEMBL108473_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108473_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108473_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108473_s0.sdf

Formula	C₃₂H₄₁N₃O₁₂
MW	659.69
InChIKey	JLBORDITBUFFMT-FEIXBXHONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	88
Number_Heavy_Atoms	47
Number_Rings	2
Number_Bonds	89
Rotat_Bonds	25
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	15
HB_Donor	5
HB_Acceptor	9
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	15
Lipinski_Violations	2
XLogP3	0
XLogP	1.42
logP	3.5101
PSA	218.1
MR	168.295
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-504.92883
PM7_Total_Energy_ev	-8588.18743
PM7_Electronic_Energy_ev	-91080.7244
PM7_Dipole_Debye	3.63621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-0.638
PM7_COSMO_Area_square_ang	611.2
PM7_COSMO_Volue_cubic_ang	799.13
PM7_Electron_Affinity_ev	0.638
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	8.722
PM7_Global_Hardness_ev	4.361
PM7_Global_Softness_ev	0.22930520522815867
PM7_Chemical_Potential_ev	-4.999
PM7_Electronigativity_ev	4.999
PM7_Back_Donation_Energy_ev	-1.09025
PM7_Electrophilicity_ev	2.8651686539784453
OPENEYE_Name	(2~{S})-3-[4-[(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-~{N}-oxalo-anilino]-2-methyl-propanoic acid
SMILES	c1cc(c(c(c1)OCCCCNC(=O)C(Cc2ccc(cc2)N(C(=O)C(=O)O)CC(C(=O)O)C)NC(=O)OC(C)(C)C)C(=O)OC)O
Canonical_SMILES	COC(=O)c1c(OCCCCNC(=O)[C@H](Cc2ccc(cc2)N(C(=O)C(=O)O)C[C@@H](C(=O)O)C)NC(=O)OC(C)(C)C)cccc1O
InChI	1/C32H41N3O12/c1-19(28(39)40)18-35(27(38)29(41)42)21-13-11-20(12-14-21)17-22(34-31(44)47-32(2,3)4)26(37)33-15-6-7-16-46-24-10-8-9-23(36)25(24)30(43)45-5/h8-14,19,22,36H,6-7,15-18H2,1-5H3,(H,33,37)(H,34,44)(H,39,40)(H,41,42)/f/h33-34,39,41H
InChI_3D	1S/C32H41N3O12/c1-19(28(39)40)18-35(27(38)29(41)42)21-13-11-20(12-14-21)17-22(34-31(44)47-32(2,3)4)26(37)33-15-6-7-16-46-24-10-8-9-23(36)25(24)30(43)45-5/h8-14,19,22,36H,6-7,15-18H2,1-5H3,(H,33,37)(H,34,44)(H,39,40)(H,41,42)/t19-,22-/m0/s1
AuxInfo	1/1/N:19,20,21,22,23,25,26,1,6,7,2,3,4,5,27,29,24,28,31,9,10,30,11,12,8,16,14,17,15,13,18,32,33,34,35,42,39,37,40,44,38,43,36,41,46,45,47/E:(2,3,4)(11,12)(13,14)(39,40)(41,42)/F:19,20,21,22,23,25,26,1,6,7,2,3,4,5,27,29,24,28,31,9,10,30,11,12,8,16,14,17,15,13,18,32,33,34,35,42,39,37,44,40,43,38,36,41,46,45,47/E:(2,3,4)(11,12)(13,14)/rA:88cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;s1;;s2d3;s4d5;s6d8;d7s8;s8;;s14;;;;;;;;;s9;;s25;s25;;s26;s16s24;s17s19s28;s20s21s22;s16s27;s18s30;s10s14s28;d13;d14;d15;d16;d17;d18;s11;s15;s17;s12s29;s13s23;s18s32;s1;s2;s3;s4;s5;s6;s7;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s34;s42;s43;s44;/rC:-.8675,.4975,0;-5.0532,7.523,0;-6.5557,8.3905,0;-4.5506,8.3936,0;-6.0531,9.2611,0;;-.8675,1.5027,0;.8675,1.5027,0;-6.0532,7.5259,0;-5.048,9.267,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;-5.048,10.9991,0;-4.548,11.8651,0;-5.1962,5.0104,0;-1.548,10.133,0;-7.5622,4.6444,0;-2.548,9.133,0;-10.0622,3.7783,0;-9.0622,4.7783,0;-9.0622,2.7783,0;2.6054,3.4976,0;-6.9282,6.0104,0;-2.5981,4.5104,0;-1.7321,4.0104,0;-3.4641,5.0104,0;-3.548,10.133,0;-.866,3.5104,0;-6.0622,5.5104,0;-2.548,10.133,0;-9.0622,3.7783,0;-4.3301,5.5104,0;-6.5622,4.6444,0;-4.548,10.133,0;2.5995,1.4976,0;-6.048,10.9991,0;-3.548,11.8651,0;-5.1962,4.0104,0;-1.048,9.267,0;-8.0622,5.5104,0;1.7328,-.0038,0;-5.048,12.7311,0;-1.048,10.9991,0;0,3.0104,0;1.7379,3.0001,0;-8.0622,3.7783,0;-1.3001,.2469,0;-4.8038,7.0897,0;-7.0557,8.3898,0;-4.0506,8.3921,0;-6.3044,9.6933,0;0,-.5,0;-1.3012,1.7514,0;-3.048,9.133,0;-2.048,9.133,0;-2.548,8.633,0;-10.0622,3.2783,0;-10.0622,4.2783,0;-10.5622,3.7783,0;-9.5622,4.7783,0;-8.5622,4.7783,0;-9.0622,5.2783,0;-8.5622,2.7783,0;-9.5622,2.7783,0;-9.0622,2.2783,0;2.3567,3.9313,0;2.8542,3.0638,0;3.0392,3.7463,0;-7.3612,6.2604,0;-7.1782,5.5774,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.548,10.633,0;-3.548,9.633,0;-.616,3.9434,0;-1.116,3.0774,0;-5.8122,5.9434,0;-2.548,10.633,0;-4.3301,6.0104,0;-6.3122,4.2114,0;2.1662,.2456,0;-4.798,13.1641,0;-.548,10.9991,0;
Duplicates	CHEMBL108473_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108473_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108473_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108473_s0.sdf