CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105791_s0 (6027)

Formula C₃₂H₄₁N₃O₁₁

MW 643.69

InChIKey DMGOTRJCWDJSQX-VFJJDIELNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 87

Number_Heavy_Atoms 46

Number_Rings 3

Number_Bonds 89

Rotat_Bonds 24

Unbranched_Chain 6

Chiral_Centers 2

ONatoms 14

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 14

Lipinski_Violations 2

XLogP3 0

XLogP 3.2

logP 3.8733

PSA 198.82

MR 164.302

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.73798

PM7_Total_Energy_ev -8291.23695

PM7_Electronic_Energy_ev -91969.00615

PM7_Dipole_Debye 7.6215

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 558.3

PM7_COSMO_Volue_cubic_ang 780.44

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 8.756

PM7_Global_Hardness_ev 4.378

PM7_Global_Softness_ev 0.2284148012791229

PM7_Chemical_Potential_ev -5.012

PM7_Electronigativity_ev 5.012

PM7_Back_Donation_Energy_ev -1.0945

PM7_Electrophilicity_ev 2.8689063499314758

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

SMILES c1cc(c(c(c1)OCCCCNC(=O)C(Cc2ccc(cc2)OC(C(=O)NC3CC3)C(=O)O)NC(=O)OC(C)(C)C)C(=O)OC)O

Canonical_SMILES COC(=O)c1c(OCCCCNC(=O)[C@@H](Cc2ccc(cc2)O[C@@H](C(=O)NC2CC2)C(=O)O)NC(=O)OC(C)(C)C)cccc1O

InChI 1/C32H41N3O11/c1-32(2,3)46-31(42)35-22(18-19-10-14-21(15-11-19)45-26(29(39)40)28(38)34-20-12-13-20)27(37)33-16-5-6-17-44-24-9-7-8-23(36)25(24)30(41)43-4/h7-11,14-15,20,22,26,36H,5-6,12-13,16-18H2,1-4H3,(H,33,37)(H,34,38)(H,35,42)(H,39,40)/f/h33-35,39H

InChI_3D 1S/C32H41N3O11/c1-32(2,3)46-31(42)35-22(18-19-10-14-21(15-11-19)45-26(29(39)40)28(38)34-20-12-13-20)27(37)33-16-5-6-17-44-24-9-7-8-23(36)25(24)30(41)43-4/h7-11,14-15,20,22,26,36H,5-6,12-13,16-18H2,1-4H3,(H,33,37)(H,34,38)(H,35,42)(H,39,40)/t22-,26+/m1/s1

AuxInfo 1/1/N:21,22,23,24,26,27,1,4,5,2,3,18,19,6,7,28,29,25,9,20,10,31,11,12,8,30,15,14,16,13,17,32,34,33,35,41,38,37,39,42,36,40,45,43,44,46/E:(1,2,3)(10,11)(12,13)(14,15)(39,40)/F:21,22,23,24,26,27,1,4,5,2,3,18,19,6,7,28,29,25,9,20,10,31,11,12,8,30,15,14,16,13,17,32,34,33,35,41,38,37,42,39,36,40,45,43,44,46/E:(1,2,3)(10,11)(12,13)(14,15)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s6d7;s4d8;d5s8;s8;;;;;;s18;s18s19;;;;;s9;;s26;s26;s27;s14s16;s15s25;s21s22s23;s14s20;s15s28;s17s31;d13;d14;d15;d16;d17;s11;s16;s12s29;s10s30;s13s24;s17s32;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s34;s35;s41;s42;/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;-5.548,11.8651,0;-5.1962,5.0104,0;-4.182,11.4991,0;-7.5622,4.6444,0;-7.9897,12.3891,0;-7.8164,13.374,0;-7.048,12.7311,0;-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;-5.048,10.9991,0;-6.0622,5.5104,0;-9.0622,3.7783,0;-6.548,11.8651,0;-4.3301,5.5104,0;-6.5622,4.6444,0;2.5995,1.4976,0;-5.048,12.7311,0;-5.1962,4.0104,0;-4.182,12.4991,0;-8.0622,5.5104,0;1.7328,-.0038,0;-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;-8.4897,12.3891,0;-7.9031,11.8967,0;-7.5669,13.8073,0;-8.2864,13.5447,0;-6.6652,13.0528,0;-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;-5.481,10.7491,0;-5.8122,5.9434,0;-6.798,11.4321,0;-4.3301,6.0104,0;-6.3122,4.2114,0;2.1662,.2456,0;-2.8829,11.2491,0;

Duplicates CHEMBL105791_s0;CHEMBL590236_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105791_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105791_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105791_s0.sdf

Formula	C₃₂H₄₁N₃O₁₁
MW	643.69
InChIKey	DMGOTRJCWDJSQX-VFJJDIELNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	87
Number_Heavy_Atoms	46
Number_Rings	3
Number_Bonds	89
Rotat_Bonds	24
Unbranched_Chain	6
Chiral_Centers	2
ONatoms	14
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	14
Lipinski_Violations	2
XLogP3	0
XLogP	3.2
logP	3.8733
PSA	198.82
MR	164.302
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.73798
PM7_Total_Energy_ev	-8291.23695
PM7_Electronic_Energy_ev	-91969.00615
PM7_Dipole_Debye	7.6215
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	558.3
PM7_COSMO_Volue_cubic_ang	780.44
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	8.756
PM7_Global_Hardness_ev	4.378
PM7_Global_Softness_ev	0.2284148012791229
PM7_Chemical_Potential_ev	-5.012
PM7_Electronigativity_ev	5.012
PM7_Back_Donation_Energy_ev	-1.0945
PM7_Electrophilicity_ev	2.8689063499314758
OPENEYE_Name	(2~{S})-2-[4-[(2~{R})-2-(~{tert}-butoxycarbonylamino)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]phenoxy]-3-(cyclopropylamino)-3-oxo-propanoic acid
SMILES	c1cc(c(c(c1)OCCCCNC(=O)C(Cc2ccc(cc2)OC(C(=O)NC3CC3)C(=O)O)NC(=O)OC(C)(C)C)C(=O)OC)O
Canonical_SMILES	COC(=O)c1c(OCCCCNC(=O)[C@@H](Cc2ccc(cc2)O[C@@H](C(=O)NC2CC2)C(=O)O)NC(=O)OC(C)(C)C)cccc1O
InChI	1/C32H41N3O11/c1-32(2,3)46-31(42)35-22(18-19-10-14-21(15-11-19)45-26(29(39)40)28(38)34-20-12-13-20)27(37)33-16-5-6-17-44-24-9-7-8-23(36)25(24)30(41)43-4/h7-11,14-15,20,22,26,36H,5-6,12-13,16-18H2,1-4H3,(H,33,37)(H,34,38)(H,35,42)(H,39,40)/f/h33-35,39H
InChI_3D	1S/C32H41N3O11/c1-32(2,3)46-31(42)35-22(18-19-10-14-21(15-11-19)45-26(29(39)40)28(38)34-20-12-13-20)27(37)33-16-5-6-17-44-24-9-7-8-23(36)25(24)30(41)43-4/h7-11,14-15,20,22,26,36H,5-6,12-13,16-18H2,1-4H3,(H,33,37)(H,34,38)(H,35,42)(H,39,40)/t22-,26+/m1/s1
AuxInfo	1/1/N:21,22,23,24,26,27,1,4,5,2,3,18,19,6,7,28,29,25,9,20,10,31,11,12,8,30,15,14,16,13,17,32,34,33,35,41,38,37,39,42,36,40,45,43,44,46/E:(1,2,3)(10,11)(12,13)(14,15)(39,40)/F:21,22,23,24,26,27,1,4,5,2,3,18,19,6,7,28,29,25,9,20,10,31,11,12,8,30,15,14,16,13,17,32,34,33,35,41,38,37,42,39,36,40,45,43,44,46/E:(1,2,3)(10,11)(12,13)(14,15)/rA:87cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s3;;s2d3;s6d7;s4d8;d5s8;s8;;;;;;s18;s18s19;;;;;s9;;s26;s26;s27;s14s16;s15s25;s21s22s23;s14s20;s15s28;s17s31;d13;d14;d15;d16;d17;s11;s16;s12s29;s10s30;s13s24;s17s32;s1;s2;s3;s4;s5;s6;s7;s18;s18;s19;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s33;s34;s35;s41;s42;/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;-5.548,11.8651,0;-5.1962,5.0104,0;-4.182,11.4991,0;-7.5622,4.6444,0;-7.9897,12.3891,0;-7.8164,13.374,0;-7.048,12.7311,0;-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;-5.048,10.9991,0;-6.0622,5.5104,0;-9.0622,3.7783,0;-6.548,11.8651,0;-4.3301,5.5104,0;-6.5622,4.6444,0;2.5995,1.4976,0;-5.048,12.7311,0;-5.1962,4.0104,0;-4.182,12.4991,0;-8.0622,5.5104,0;1.7328,-.0038,0;-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;-8.4897,12.3891,0;-7.9031,11.8967,0;-7.5669,13.8073,0;-8.2864,13.5447,0;-6.6652,13.0528,0;-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;-5.481,10.7491,0;-5.8122,5.9434,0;-6.798,11.4321,0;-4.3301,6.0104,0;-6.3122,4.2114,0;2.1662,.2456,0;-2.8829,11.2491,0;
Duplicates	CHEMBL105791_s0;CHEMBL590236_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105791_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105791_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105791_s0.sdf