CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102819 (2936)

Formula C₃₂H₄₆N₄O₇

MW 598.74

InChIKey OTPSFRILSIVLPQ-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 90

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 11

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.64

logP 4.5701

PSA 146.3

MR 163.477

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -313.60662

PM7_Total_Energy_ev -7365.56433

PM7_Electronic_Energy_ev -82251.15236

PM7_Dipole_Debye 3.8815

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev -0.048

PM7_COSMO_Area_square_ang 580.31

PM7_COSMO_Volue_cubic_ang 766.25

PM7_Electron_Affinity_ev 0.048

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 9.303

PM7_Global_Hardness_ev 4.6515

PM7_Global_Softness_ev 0.21498441363001183

PM7_Chemical_Potential_ev -4.6995

PM7_Electronigativity_ev 4.6995

PM7_Back_Donation_Energy_ev -1.162875

PM7_Electrophilicity_ev 2.3739976620445016

OPENEYE_Name methyl (2~{R})-2-[[(2~{R})-2-[[benzyl-[(2~{R},3~{R})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]carbamoyl]amino]propanoyl]amino]-3-methyl-butanoate

SMILES c1ccc(cc1)CC(C(CN(C(=O)NC(C(=O)NC(C(=O)OC)C(C)C)C)Cc2ccccc2)O)NC(=O)OC(C)(C)C

Canonical_SMILES COC(=O)[C@@H](C(C)C)NC(=O)[C@H](NC(=O)N(Cc1ccccc1)C[C@H]([C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)C

InChI 1/C32H46N4O7/c1-21(2)27(29(39)42-7)35-28(38)22(3)33-30(40)36(19-24-16-12-9-13-17-24)20-26(37)25(18-23-14-10-8-11-15-23)34-31(41)43-32(4,5)6/h8-17,21-22,25-27,37H,18-20H2,1-7H3,(H,33,40)(H,34,41)(H,35,38)/f/h33-35H

InChI_3D 1S/C32H46N4O7/c1-21(2)27(29(39)42-7)35-28(38)22(3)33-30(40)36(19-24-16-12-9-13-17-24)20-26(37)25(18-23-14-10-8-11-15-23)34-31(41)43-32(4,5)6/h8-17,21-22,25-27,37H,18-20H2,1-7H3,(H,33,40)(H,34,41)(H,35,38)/t22-,25-,26-,27-/m1/s1

AuxInfo 1/1/N:18,19,17,20,21,22,23,1,2,3,4,5,6,7,8,9,10,24,25,26,29,27,11,12,30,31,28,13,14,15,16,32,34,35,33,36,41,37,38,39,40,42,43/E:(1,2)(4,5,6)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;s11;s12;;s13s17;s14;s18s19s28;s24;s26s30;s20s21s22;s13s28;s15s27;s16s30;s15s25s26;d13;d14;d15;d16;s31;s14s23;s16s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s33;s34;s35;s41;/rC:;3.4731,9.0156,0;-.8675,.4975,0;.8675,.4975,0;3.476,8.0156,0;2.6085,9.5181,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,7.513,0;1.738,9.0155,0;0,2.0104,0;1.732,8.0104,0;-1.2321,9.8764,0;-2.0981,12.1085,0;-.866,7.5104,0;1.5,4.8764,0;-2.2321,8.1444,0;.134,11.9745,0;.5,10.6085,0;3.5,3.1444,0;3.866,4.5104,0;2.134,3.5104,0;-1.2321,13.6085,0;0,3.0104,0;.866,7.5104,0;0,6.0104,0;-1.7321,9.0104,0;-1.2321,11.6085,0;-.366,11.1085,0;0,4.0104,0;0,5.0104,0;3,4.0104,0;-1.7321,10.7425,0;-.866,8.5104,0;1,4.0104,0;0,7.0104,0;-.2321,9.8764,0;-2.9641,11.6085,0;-1.7321,7.0104,0;1,5.7425,0;-1,5.0104,0;-2.0981,13.1085,0;2.5,4.8764,0;0,-.5,0;3.9061,9.2656,0;-1.3001,.2469,0;1.3001,.2469,0;3.9094,7.7662,0;2.6092,10.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,7.013,0;1.3057,9.2668,0;-1.799,7.8944,0;-2.6651,8.3944,0;-2.4821,7.7114,0;-.299,12.2245,0;.567,11.7245,0;.384,12.4075,0;.75,11.0415,0;.25,10.1755,0;.933,10.3585,0;3.067,2.8944,0;3.933,3.3944,0;3.75,2.7114,0;4.116,4.0774,0;3.616,4.9434,0;4.299,4.7604,0;1.884,3.9434,0;2.384,3.0774,0;1.701,3.2604,0;-1.4821,14.0415,0;-.9821,13.1755,0;-.799,13.8585,0;.5,3.0104,0;-.5,3.0104,0;1.116,7.0774,0;.616,7.9434,0;-.5,6.0104,0;.5,6.0104,0;-2.1651,9.2604,0;-.9821,12.0415,0;-.616,10.6755,0;-.5,4.0104,0;.5,5.0104,0;-2.2321,10.7425,0;-.433,8.7604,0;1.25,3.5774,0;-1.25,5.4434,0;

Duplicates CHEMBL102819

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102819.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102819.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102819.sdf

Formula	C₃₂H₄₆N₄O₇
MW	598.74
InChIKey	OTPSFRILSIVLPQ-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	90
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	11
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.64
logP	4.5701
PSA	146.3
MR	163.477
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-313.60662
PM7_Total_Energy_ev	-7365.56433
PM7_Electronic_Energy_ev	-82251.15236
PM7_Dipole_Debye	3.8815
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	-0.048
PM7_COSMO_Area_square_ang	580.31
PM7_COSMO_Volue_cubic_ang	766.25
PM7_Electron_Affinity_ev	0.048
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	9.303
PM7_Global_Hardness_ev	4.6515
PM7_Global_Softness_ev	0.21498441363001183
PM7_Chemical_Potential_ev	-4.6995
PM7_Electronigativity_ev	4.6995
PM7_Back_Donation_Energy_ev	-1.162875
PM7_Electrophilicity_ev	2.3739976620445016
OPENEYE_Name	methyl (2~{R})-2-[[(2~{R})-2-[[benzyl-[(2~{R},3~{R})-3-(~{tert}-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]carbamoyl]amino]propanoyl]amino]-3-methyl-butanoate
SMILES	c1ccc(cc1)CC(C(CN(C(=O)NC(C(=O)NC(C(=O)OC)C(C)C)C)Cc2ccccc2)O)NC(=O)OC(C)(C)C
Canonical_SMILES	COC(=O)[C@@H](C(C)C)NC(=O)[C@H](NC(=O)N(Cc1ccccc1)C[C@H]([C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)C
InChI	1/C32H46N4O7/c1-21(2)27(29(39)42-7)35-28(38)22(3)33-30(40)36(19-24-16-12-9-13-17-24)20-26(37)25(18-23-14-10-8-11-15-23)34-31(41)43-32(4,5)6/h8-17,21-22,25-27,37H,18-20H2,1-7H3,(H,33,40)(H,34,41)(H,35,38)/f/h33-35H
InChI_3D	1S/C32H46N4O7/c1-21(2)27(29(39)42-7)35-28(38)22(3)33-30(40)36(19-24-16-12-9-13-17-24)20-26(37)25(18-23-14-10-8-11-15-23)34-31(41)43-32(4,5)6/h8-17,21-22,25-27,37H,18-20H2,1-7H3,(H,33,40)(H,34,41)(H,35,38)/t22-,25-,26-,27-/m1/s1
AuxInfo	1/1/N:18,19,17,20,21,22,23,1,2,3,4,5,6,7,8,9,10,24,25,26,29,27,11,12,30,31,28,13,14,15,16,32,34,35,33,36,41,37,38,39,40,42,43/E:(1,2)(4,5,6)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;;;s11;s12;;s13s17;s14;s18s19s28;s24;s26s30;s20s21s22;s13s28;s15s27;s16s30;s15s25s26;d13;d14;d15;d16;s31;s14s23;s16s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s33;s34;s35;s41;/rC:;3.4731,9.0156,0;-.8675,.4975,0;.8675,.4975,0;3.476,8.0156,0;2.6085,9.5181,0;-.8675,1.5027,0;.8675,1.5027,0;2.6055,7.513,0;1.738,9.0155,0;0,2.0104,0;1.732,8.0104,0;-1.2321,9.8764,0;-2.0981,12.1085,0;-.866,7.5104,0;1.5,4.8764,0;-2.2321,8.1444,0;.134,11.9745,0;.5,10.6085,0;3.5,3.1444,0;3.866,4.5104,0;2.134,3.5104,0;-1.2321,13.6085,0;0,3.0104,0;.866,7.5104,0;0,6.0104,0;-1.7321,9.0104,0;-1.2321,11.6085,0;-.366,11.1085,0;0,4.0104,0;0,5.0104,0;3,4.0104,0;-1.7321,10.7425,0;-.866,8.5104,0;1,4.0104,0;0,7.0104,0;-.2321,9.8764,0;-2.9641,11.6085,0;-1.7321,7.0104,0;1,5.7425,0;-1,5.0104,0;-2.0981,13.1085,0;2.5,4.8764,0;0,-.5,0;3.9061,9.2656,0;-1.3001,.2469,0;1.3001,.2469,0;3.9094,7.7662,0;2.6092,10.0181,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.607,7.013,0;1.3057,9.2668,0;-1.799,7.8944,0;-2.6651,8.3944,0;-2.4821,7.7114,0;-.299,12.2245,0;.567,11.7245,0;.384,12.4075,0;.75,11.0415,0;.25,10.1755,0;.933,10.3585,0;3.067,2.8944,0;3.933,3.3944,0;3.75,2.7114,0;4.116,4.0774,0;3.616,4.9434,0;4.299,4.7604,0;1.884,3.9434,0;2.384,3.0774,0;1.701,3.2604,0;-1.4821,14.0415,0;-.9821,13.1755,0;-.799,13.8585,0;.5,3.0104,0;-.5,3.0104,0;1.116,7.0774,0;.616,7.9434,0;-.5,6.0104,0;.5,6.0104,0;-2.1651,9.2604,0;-.9821,12.0415,0;-.616,10.6755,0;-.5,4.0104,0;.5,5.0104,0;-2.2321,10.7425,0;-.433,8.7604,0;1.25,3.5774,0;-1.25,5.4434,0;
Duplicates	CHEMBL102819
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102819.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102819.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102750-0000102999/CHEMBL102819.sdf