CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104371_s0 (4539)

Formula C₂₉H₃₆N₂O₁₂

MW 604.61

InChIKey GFLFMVSYYFLPFQ-DPGFEMNANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 80

Rotat_Bonds 23

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 14

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 2.58

logP 3.2884

PSA 207.02

MR 150.766

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -487.77813

PM7_Total_Energy_ev -7965.11925

PM7_Electronic_Energy_ev -80511.43303

PM7_Dipole_Debye 5.12279

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev -0.574

PM7_COSMO_Area_square_ang 552.46

PM7_COSMO_Volue_cubic_ang 727.68

PM7_Electron_Affinity_ev 0.574

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 8.761

PM7_Global_Hardness_ev 4.3805

PM7_Global_Softness_ev 0.2282844424152494

PM7_Chemical_Potential_ev -4.9545

PM7_Electronigativity_ev 4.9545

PM7_Back_Donation_Energy_ev -1.095125

PM7_Electrophilicity_ev 2.8018571224746034

OPENEYE_Name 2-[4-[(2~{R})-2-(~{tert}-butoxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]phenoxy]propanedioic acid

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

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

InChI 1/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)/f/h30-31,34,36H

InChI_3D 1S/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)/t19-/m1/s1

AuxInfo 1/1/N:18,19,20,21,23,24,1,4,5,2,3,6,7,25,26,22,9,10,27,11,12,8,28,14,15,16,13,17,29,30,31,37,33,34,38,35,39,32,36,42,40,41,43/E:(1,2,3)(10,11)(12,13)(25,26)(34,35,36,37)/gE:(3,4)/F:18,19,20,21,23,24,1,4,5,2,3,6,7,25,26,22,9,10,27,11,12,8,28,14,15,16,13,17,29,30,31,37,33,38,34,39,35,32,36,42,40,41,43/E:(1,2,3)(10,11)(12,13)(25,26)(34,36)(35,37)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s6d7;s4d8;d5s8;s8;;;;;;;;;s9;;s23;s23;s24;s14s22;s15s16;s18s19s20;s14s25;s17s27;d13;d14;d15;d16;d17;s11;s15;s16;s12s26;s10s28;s13s21;s17s29;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;s37;s38;s39;/rC:-.8675,.4975,0;-6.5557,8.3905,0;-5.0532,7.523,0;;-.8675,1.5027,0;-6.0531,9.2611,0;-4.5506,8.3936,0;.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;-5.1962,5.0104,0;-5.548,11.8651,0;-4.182,11.4991,0;-7.5622,4.6444,0;-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;-.866,3.5104,0;-6.0622,5.5104,0;-5.048,10.9991,0;-9.0622,3.7783,0;-4.3301,5.5104,0;-6.5622,4.6444,0;2.5995,1.4976,0;-5.1962,4.0104,0;-5.048,12.7311,0;-4.182,12.4991,0;-8.0622,5.5104,0;1.7328,-.0038,0;-6.548,11.8651,0;-3.316,10.9991,0;0,3.0104,0;-4.548,10.133,0;1.7379,3.0001,0;-8.0622,3.7783,0;-1.3001,.2469,0;-7.0557,8.3898,0;-4.8038,7.0897,0;0,-.5,0;-1.3012,1.7514,0;-6.3044,9.6933,0;-4.0506,8.3921,0;-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;-7.1782,5.5774,0;-7.3612,6.2604,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-5.8122,5.9434,0;-5.481,10.7491,0;-4.3301,6.0104,0;-6.3122,4.2114,0;2.1662,.2456,0;-6.798,12.2981,0;-2.8829,11.2491,0;

Duplicates CHEMBL104371_s0;CHEMBL557758

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104371_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104371_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104371_s0.sdf

Formula	C₂₉H₃₆N₂O₁₂
MW	604.61
InChIKey	GFLFMVSYYFLPFQ-DPGFEMNANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	80
Rotat_Bonds	23
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	14
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	2.58
logP	3.2884
PSA	207.02
MR	150.766
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-487.77813
PM7_Total_Energy_ev	-7965.11925
PM7_Electronic_Energy_ev	-80511.43303
PM7_Dipole_Debye	5.12279
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	-0.574
PM7_COSMO_Area_square_ang	552.46
PM7_COSMO_Volue_cubic_ang	727.68
PM7_Electron_Affinity_ev	0.574
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	8.761
PM7_Global_Hardness_ev	4.3805
PM7_Global_Softness_ev	0.2282844424152494
PM7_Chemical_Potential_ev	-4.9545
PM7_Electronigativity_ev	4.9545
PM7_Back_Donation_Energy_ev	-1.095125
PM7_Electrophilicity_ev	2.8018571224746034
OPENEYE_Name	2-[4-[(2~{R})-2-(~{tert}-butoxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]phenoxy]propanedioic acid
SMILES	c1cc(c(c(c1)OCCCCNC(=O)C(Cc2ccc(cc2)OC(C(=O)O)C(=O)O)NC(=O)OC(C)(C)C)C(=O)OC)O
Canonical_SMILES	COC(=O)c1c(OCCCCNC(=O)[C@@H](Cc2ccc(cc2)OC(C(=O)O)C(=O)O)NC(=O)OC(C)(C)C)cccc1O
InChI	1/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)/f/h30-31,34,36H
InChI_3D	1S/C29H36N2O12/c1-29(2,3)43-28(39)31-19(16-17-10-12-18(13-11-17)42-23(25(34)35)26(36)37)24(33)30-14-5-6-15-41-21-9-7-8-20(32)22(21)27(38)40-4/h7-13,19,23,32H,5-6,14-16H2,1-4H3,(H,30,33)(H,31,39)(H,34,35)(H,36,37)/t19-/m1/s1
AuxInfo	1/1/N:18,19,20,21,23,24,1,4,5,2,3,6,7,25,26,22,9,10,27,11,12,8,28,14,15,16,13,17,29,30,31,37,33,34,38,35,39,32,36,42,40,41,43/E:(1,2,3)(10,11)(12,13)(25,26)(34,35,36,37)/gE:(3,4)/F:18,19,20,21,23,24,1,4,5,2,3,6,7,25,26,22,9,10,27,11,12,8,28,14,15,16,13,17,29,30,31,37,33,38,34,39,35,32,36,42,40,41,43/E:(1,2,3)(10,11)(12,13)(25,26)(34,36)(35,37)/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s6d7;s4d8;d5s8;s8;;;;;;;;;s9;;s23;s23;s24;s14s22;s15s16;s18s19s20;s14s25;s17s27;d13;d14;d15;d16;d17;s11;s15;s16;s12s26;s10s28;s13s21;s17s29;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s30;s31;s37;s38;s39;/rC:-.8675,.4975,0;-6.5557,8.3905,0;-5.0532,7.523,0;;-.8675,1.5027,0;-6.0531,9.2611,0;-4.5506,8.3936,0;.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;-5.1962,5.0104,0;-5.548,11.8651,0;-4.182,11.4991,0;-7.5622,4.6444,0;-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;-.866,3.5104,0;-6.0622,5.5104,0;-5.048,10.9991,0;-9.0622,3.7783,0;-4.3301,5.5104,0;-6.5622,4.6444,0;2.5995,1.4976,0;-5.1962,4.0104,0;-5.048,12.7311,0;-4.182,12.4991,0;-8.0622,5.5104,0;1.7328,-.0038,0;-6.548,11.8651,0;-3.316,10.9991,0;0,3.0104,0;-4.548,10.133,0;1.7379,3.0001,0;-8.0622,3.7783,0;-1.3001,.2469,0;-7.0557,8.3898,0;-4.8038,7.0897,0;0,-.5,0;-1.3012,1.7514,0;-6.3044,9.6933,0;-4.0506,8.3921,0;-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;-7.1782,5.5774,0;-7.3612,6.2604,0;-2.8481,4.0774,0;-2.3481,4.9434,0;-1.4821,4.4434,0;-1.9821,3.5774,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-5.8122,5.9434,0;-5.481,10.7491,0;-4.3301,6.0104,0;-6.3122,4.2114,0;2.1662,.2456,0;-6.798,12.2981,0;-2.8829,11.2491,0;
Duplicates	CHEMBL104371_s0;CHEMBL557758
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104371_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104371_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104371_s0.sdf