CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100039 (41)

Formula C₃₂H₄₇N₅O₆

MW 597.75

InChIKey KDWKDCOYYOJJPC-PRJZCGTFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 90

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 91

Rotat_Bonds 22

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 11

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.03

logP 4.9744

PSA 163.09

MR 165.099

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -272.17086

PM7_Total_Energy_ev -7270.1345

PM7_Electronic_Energy_ev -80333.5753

PM7_Dipole_Debye 4.92444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -0.005

PM7_COSMO_Area_square_ang 595.98

PM7_COSMO_Volue_cubic_ang 772.33

PM7_Electron_Affinity_ev 0.005

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 9.163

PM7_Global_Hardness_ev 4.5815

PM7_Global_Softness_ev 0.21826912583215105

PM7_Chemical_Potential_ev -4.5865

PM7_Electronigativity_ev 4.5865

PM7_Back_Donation_Energy_ev -1.145375

PM7_Electrophilicity_ev 2.295752728364073

OPENEYE_Name benzyl ~{N}-[(1~{S})-3-amino-1-[[(1~{S},2~{R})-1-benzyl-3-[~{tert}-butylcarbamoyl(isopentyl)amino]-2-hydroxy-propyl]carbamoyl]-3-oxo-propyl]carbamate

SMILES c1ccc(cc1)CC(C(CN(C(=O)NC(C)(C)C)CCC(C)C)O)NC(=O)C(CC(=O)N)NC(=O)OCc2ccccc2

Canonical_SMILES CC(CCN(C(=O)NC(C)(C)C)C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(=O)N)Cc1ccccc1)O)C

InChI 1/C32H47N5O6/c1-22(2)16-17-37(30(41)36-32(3,4)5)20-27(38)25(18-23-12-8-6-9-13-23)34-29(40)26(19-28(33)39)35-31(42)43-21-24-14-10-7-11-15-24/h6-15,22,25-27,38H,16-21H2,1-5H3,(H2,33,39)(H,34,40)(H,35,42)(H,36,41)/f/h34-36H,33H2

InChI_3D 1S/C32H47N5O6/c1-22(2)16-17-37(30(41)36-32(3,4)5)20-27(38)25(18-23-12-8-6-9-13-23)34-29(40)26(19-28(33)39)35-31(42)43-21-24-14-10-7-11-15-24/h6-15,22,25-27,38H,16-21H2,1-5H3,(H2,33,39)(H,34,40)(H,35,42)(H,36,41)/t25-,26-,27+/m0/s1

AuxInfo 1/1/N:17,18,19,20,21,1,2,3,4,5,6,7,8,9,10,25,26,22,24,27,23,29,11,12,30,28,31,13,14,15,16,32,33,34,36,35,37,42,38,39,40,41,43/E:(1,2)(3,4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;s11;s12;s13;;s25;;s14s24;s17s18s25;s22;s27s30;s19s20s21;s13;s14s30;s15s32;s16s28;s15s26s27;d13;d14;d15;d16;s31;s16s23;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;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s33;s33;s34;s35;s36;s42;/rC:;-6.8391,-.6108,0;-.8675,.4975,0;.8675,.4975,0;-6.842,.3892,0;-5.9745,-1.1134,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9715,.8918,0;-5.104,-.6108,0;0,2.0104,0;-5.0981,.3944,0;-4.5,3.8944,0;-1.5,3.8944,0;.866,8.2604,0;-3.366,2.3944,0;-2.0981,10.1264,0;-3.4641,9.7604,0;2.5981,10.2604,0;1.2321,10.6264,0;2.2321,8.8944,0;0,3.7604,0;-4.2321,.8944,0;-3.5,3.8944,0;-1.7321,8.7604,0;-.866,8.2604,0;0,6.7604,0;-2.5,3.8944,0;-2.5981,9.2604,0;0,4.7604,0;0,5.7604,0;1.7321,9.7604,0;-5,4.7604,0;-1,4.7604,0;.866,9.2604,0;-2.5,2.8944,0;0,7.7604,0;-5,3.0283,0;-1,3.0283,0;1.7321,7.7604,0;-4.2321,2.8944,0;1,5.7604,0;-3.366,1.3944,0;0,-.5,0;-7.2721,-.8608,0;-1.3001,.2469,0;1.3001,.2469,0;-7.2754,.6386,0;-5.9753,-1.6134,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.973,1.3918,0;-4.6717,-.862,0;-1.6651,9.8764,0;-2.5311,10.3764,0;-1.8481,10.5594,0;-3.2141,10.1934,0;-3.7141,9.3274,0;-3.8971,10.0104,0;2.8481,9.8274,0;2.3481,10.6934,0;3.0311,10.5104,0;1.6651,10.8764,0;.799,10.3764,0;.9821,11.0594,0;1.799,8.6444,0;2.6651,9.1444,0;2.4821,8.4614,0;-.5,3.7604,0;.5,3.7604,0;-4.4821,1.3274,0;-3.9821,.4614,0;-3.5,4.3944,0;-3.5,3.3944,0;-1.4821,9.1934,0;-1.9821,8.3274,0;-1.116,7.8274,0;-.616,8.6934,0;-.5,6.7604,0;.5,6.7604,0;-2.5,4.3944,0;-2.8481,8.8274,0;.5,4.7604,0;-.5,5.7604,0;-4.75,5.1934,0;-5.5,4.7604,0;-1.25,5.1934,0;.433,9.5104,0;-2.067,2.6444,0;1.25,6.1934,0;

Duplicates CHEMBL100039;CHEMBL307123_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100039.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100039.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100039.sdf

Formula	C₃₂H₄₇N₅O₆
MW	597.75
InChIKey	KDWKDCOYYOJJPC-PRJZCGTFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	90
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	91
Rotat_Bonds	22
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	11
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.03
logP	4.9744
PSA	163.09
MR	165.099
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-272.17086
PM7_Total_Energy_ev	-7270.1345
PM7_Electronic_Energy_ev	-80333.5753
PM7_Dipole_Debye	4.92444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-0.005
PM7_COSMO_Area_square_ang	595.98
PM7_COSMO_Volue_cubic_ang	772.33
PM7_Electron_Affinity_ev	0.005
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	9.163
PM7_Global_Hardness_ev	4.5815
PM7_Global_Softness_ev	0.21826912583215105
PM7_Chemical_Potential_ev	-4.5865
PM7_Electronigativity_ev	4.5865
PM7_Back_Donation_Energy_ev	-1.145375
PM7_Electrophilicity_ev	2.295752728364073
OPENEYE_Name	benzyl ~{N}-[(1~{S})-3-amino-1-[[(1~{S},2~{R})-1-benzyl-3-[~{tert}-butylcarbamoyl(isopentyl)amino]-2-hydroxy-propyl]carbamoyl]-3-oxo-propyl]carbamate
SMILES	c1ccc(cc1)CC(C(CN(C(=O)NC(C)(C)C)CCC(C)C)O)NC(=O)C(CC(=O)N)NC(=O)OCc2ccccc2
Canonical_SMILES	CC(CCN(C(=O)NC(C)(C)C)C[C@H]([C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(=O)N)Cc1ccccc1)O)C
InChI	1/C32H47N5O6/c1-22(2)16-17-37(30(41)36-32(3,4)5)20-27(38)25(18-23-12-8-6-9-13-23)34-29(40)26(19-28(33)39)35-31(42)43-21-24-14-10-7-11-15-24/h6-15,22,25-27,38H,16-21H2,1-5H3,(H2,33,39)(H,34,40)(H,35,42)(H,36,41)/f/h34-36H,33H2
InChI_3D	1S/C32H47N5O6/c1-22(2)16-17-37(30(41)36-32(3,4)5)20-27(38)25(18-23-12-8-6-9-13-23)34-29(40)26(19-28(33)39)35-31(42)43-21-24-14-10-7-11-15-24/h6-15,22,25-27,38H,16-21H2,1-5H3,(H2,33,39)(H,34,40)(H,35,42)(H,36,41)/t25-,26-,27+/m0/s1
AuxInfo	1/1/N:17,18,19,20,21,1,2,3,4,5,6,7,8,9,10,25,26,22,24,27,23,29,11,12,30,28,31,13,14,15,16,32,33,34,36,35,37,42,38,39,40,41,43/E:(1,2)(3,4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:90cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;;s11;s12;s13;;s25;;s14s24;s17s18s25;s22;s27s30;s19s20s21;s13;s14s30;s15s32;s16s28;s15s26s27;d13;d14;d15;d16;s31;s16s23;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;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s33;s33;s34;s35;s36;s42;/rC:;-6.8391,-.6108,0;-.8675,.4975,0;.8675,.4975,0;-6.842,.3892,0;-5.9745,-1.1134,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9715,.8918,0;-5.104,-.6108,0;0,2.0104,0;-5.0981,.3944,0;-4.5,3.8944,0;-1.5,3.8944,0;.866,8.2604,0;-3.366,2.3944,0;-2.0981,10.1264,0;-3.4641,9.7604,0;2.5981,10.2604,0;1.2321,10.6264,0;2.2321,8.8944,0;0,3.7604,0;-4.2321,.8944,0;-3.5,3.8944,0;-1.7321,8.7604,0;-.866,8.2604,0;0,6.7604,0;-2.5,3.8944,0;-2.5981,9.2604,0;0,4.7604,0;0,5.7604,0;1.7321,9.7604,0;-5,4.7604,0;-1,4.7604,0;.866,9.2604,0;-2.5,2.8944,0;0,7.7604,0;-5,3.0283,0;-1,3.0283,0;1.7321,7.7604,0;-4.2321,2.8944,0;1,5.7604,0;-3.366,1.3944,0;0,-.5,0;-7.2721,-.8608,0;-1.3001,.2469,0;1.3001,.2469,0;-7.2754,.6386,0;-5.9753,-1.6134,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.973,1.3918,0;-4.6717,-.862,0;-1.6651,9.8764,0;-2.5311,10.3764,0;-1.8481,10.5594,0;-3.2141,10.1934,0;-3.7141,9.3274,0;-3.8971,10.0104,0;2.8481,9.8274,0;2.3481,10.6934,0;3.0311,10.5104,0;1.6651,10.8764,0;.799,10.3764,0;.9821,11.0594,0;1.799,8.6444,0;2.6651,9.1444,0;2.4821,8.4614,0;-.5,3.7604,0;.5,3.7604,0;-4.4821,1.3274,0;-3.9821,.4614,0;-3.5,4.3944,0;-3.5,3.3944,0;-1.4821,9.1934,0;-1.9821,8.3274,0;-1.116,7.8274,0;-.616,8.6934,0;-.5,6.7604,0;.5,6.7604,0;-2.5,4.3944,0;-2.8481,8.8274,0;.5,4.7604,0;-.5,5.7604,0;-4.75,5.1934,0;-5.5,4.7604,0;-1.25,5.1934,0;.433,9.5104,0;-2.067,2.6444,0;1.25,6.1934,0;
Duplicates	CHEMBL100039;CHEMBL307123_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100039.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100039.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100039.sdf