CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100428 (450)

Formula C₃₂H₃₈N₂O₅

MW 530.66

InChIKey IZYFXHSVFKJFOS-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 39

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 18

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.86

logP 6.0128

PSA 93.73

MR 151.635

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -156.26582

PM7_Total_Energy_ev -6292.36203

PM7_Electronic_Energy_ev -62518.00835

PM7_Dipole_Debye 4.40137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.426

PM7_LUMO_Energy_ev -0.274

PM7_COSMO_Area_square_ang 562.52

PM7_COSMO_Volue_cubic_ang 681.52

PM7_Electron_Affinity_ev 0.274

PM7_Ionization_Energy_ev 9.426

PM7_Energy_Gap_ev 9.152

PM7_Global_Hardness_ev 4.576

PM7_Global_Softness_ev 0.21853146853146854

PM7_Chemical_Potential_ev -4.85

PM7_Electronigativity_ev 4.85

PM7_Back_Donation_Energy_ev -1.144

PM7_Electrophilicity_ev 2.570203234265734

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[[(1~{S})-3-benzyloxy-2-oxo-1-(2-phenylethyl)propyl]carbamoyl]-3-methyl-butyl]carbamate

SMILES c1ccc(cc1)CCC(C(=O)COCc2ccccc2)NC(=O)C(CC(C)C)NC(=O)OCc3ccccc3

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H](C(=O)COCc1ccccc1)CCc1ccccc1)NC(=O)OCc1ccccc1)C

InChI 1/C32H38N2O5/c1-24(2)20-29(34-32(37)39-22-27-16-10-5-11-17-27)31(36)33-28(19-18-25-12-6-3-7-13-25)30(35)23-38-21-26-14-8-4-9-15-26/h3-17,24,28-29H,18-23H2,1-2H3,(H,33,36)(H,34,37)/f/h33-34H

InChI_3D 1S/C32H38N2O5/c1-24(2)20-29(34-32(37)39-22-27-16-10-5-11-17-27)31(36)33-28(19-18-25-12-6-3-7-13-25)30(35)23-38-21-26-14-8-4-9-15-26/h3-17,24,28-29H,18-23H2,1-2H3,(H,33,36)(H,34,37)/t28-,29-/m0/s1

AuxInfo 1/1/N:22,23,1,3,2,4,5,8,9,6,7,10,11,14,15,12,13,24,28,29,26,25,27,32,16,18,17,30,31,19,20,21,33,34,35,36,37,39,38/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s16;s17;s18;s19;s24;;s19s28;s20s29;s22s23s29;s20s30;s21s31;d19;d20;d21;s21s25;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;/rC:;-6.8391,10.3816,0;4.0052,10.2156,0;-.8675,.4975,0;.8675,.4975,0;-6.842,9.3816,0;-5.9745,10.8842,0;3.0052,10.2185,0;4.5077,9.351,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9715,8.879,0;-5.104,10.3816,0;2.5026,9.3479,0;4.0051,8.4804,0;0,2.0104,0;-5.0981,9.3764,0;3,8.4745,0;1,5.0104,0;-1.5,5.8764,0;-3.366,7.3764,0;-4.5,4.8764,0;-5.5,5.8764,0;0,3.0104,0;-4.2321,8.8764,0;2.5,7.6085,0;1.5,5.8764,0;0,4.0104,0;-3.5,5.8764,0;0,5.0104,0;-2.5,5.8764,0;-4.5,5.8764,0;-1,5.0104,0;-2.5,6.8764,0;1.5,4.1444,0;-1,6.7425,0;-4.2321,6.8764,0;-3.366,8.3764,0;2,6.7425,0;0,-.5,0;-7.2721,10.6316,0;4.2552,10.6486,0;-1.3001,.2469,0;1.3001,.2469,0;-7.2754,9.1322,0;-5.9753,11.3842,0;2.7558,10.6518,0;5.0077,9.3517,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.973,8.379,0;-4.6717,10.6328,0;2.0026,9.3494,0;4.2564,8.0482,0;-4,4.8764,0;-5,4.8764,0;-4.5,4.3764,0;-5.5,5.3764,0;-5.5,6.3764,0;-6,5.8764,0;-.5,3.0104,0;.5,3.0104,0;-4.4821,8.4434,0;-3.9821,9.3094,0;2.067,7.8585,0;2.933,7.3585,0;1.933,5.6264,0;1.067,6.1264,0;-.5,4.0104,0;.5,4.0104,0;-3.5,5.3764,0;-3.5,6.3764,0;0,5.5104,0;-2.5,5.3764,0;-4.5,6.3764,0;-1.25,4.5774,0;-2.067,7.1264,0;

Duplicates CHEMBL100428

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100428.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100428.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100428.sdf

Formula	C₃₂H₃₈N₂O₅
MW	530.66
InChIKey	IZYFXHSVFKJFOS-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	39
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	18
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.86
logP	6.0128
PSA	93.73
MR	151.635
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-156.26582
PM7_Total_Energy_ev	-6292.36203
PM7_Electronic_Energy_ev	-62518.00835
PM7_Dipole_Debye	4.40137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.426
PM7_LUMO_Energy_ev	-0.274
PM7_COSMO_Area_square_ang	562.52
PM7_COSMO_Volue_cubic_ang	681.52
PM7_Electron_Affinity_ev	0.274
PM7_Ionization_Energy_ev	9.426
PM7_Energy_Gap_ev	9.152
PM7_Global_Hardness_ev	4.576
PM7_Global_Softness_ev	0.21853146853146854
PM7_Chemical_Potential_ev	-4.85
PM7_Electronigativity_ev	4.85
PM7_Back_Donation_Energy_ev	-1.144
PM7_Electrophilicity_ev	2.570203234265734
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[[(1~{S})-3-benzyloxy-2-oxo-1-(2-phenylethyl)propyl]carbamoyl]-3-methyl-butyl]carbamate
SMILES	c1ccc(cc1)CCC(C(=O)COCc2ccccc2)NC(=O)C(CC(C)C)NC(=O)OCc3ccccc3
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H](C(=O)COCc1ccccc1)CCc1ccccc1)NC(=O)OCc1ccccc1)C
InChI	1/C32H38N2O5/c1-24(2)20-29(34-32(37)39-22-27-16-10-5-11-17-27)31(36)33-28(19-18-25-12-6-3-7-13-25)30(35)23-38-21-26-14-8-4-9-15-26/h3-17,24,28-29H,18-23H2,1-2H3,(H,33,36)(H,34,37)/f/h33-34H
InChI_3D	1S/C32H38N2O5/c1-24(2)20-29(34-32(37)39-22-27-16-10-5-11-17-27)31(36)33-28(19-18-25-12-6-3-7-13-25)30(35)23-38-21-26-14-8-4-9-15-26/h3-17,24,28-29H,18-23H2,1-2H3,(H,33,36)(H,34,37)/t28-,29-/m0/s1
AuxInfo	1/1/N:22,23,1,3,2,4,5,8,9,6,7,10,11,14,15,12,13,24,28,29,26,25,27,32,16,18,17,30,31,19,20,21,33,34,35,36,37,39,38/E:(1,2)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;;;;;;s16;s17;s18;s19;s24;;s19s28;s20s29;s22s23s29;s20s30;s21s31;d19;d20;d21;s21s25;s26s27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s31;s32;s33;s34;/rC:;-6.8391,10.3816,0;4.0052,10.2156,0;-.8675,.4975,0;.8675,.4975,0;-6.842,9.3816,0;-5.9745,10.8842,0;3.0052,10.2185,0;4.5077,9.351,0;-.8675,1.5027,0;.8675,1.5027,0;-5.9715,8.879,0;-5.104,10.3816,0;2.5026,9.3479,0;4.0051,8.4804,0;0,2.0104,0;-5.0981,9.3764,0;3,8.4745,0;1,5.0104,0;-1.5,5.8764,0;-3.366,7.3764,0;-4.5,4.8764,0;-5.5,5.8764,0;0,3.0104,0;-4.2321,8.8764,0;2.5,7.6085,0;1.5,5.8764,0;0,4.0104,0;-3.5,5.8764,0;0,5.0104,0;-2.5,5.8764,0;-4.5,5.8764,0;-1,5.0104,0;-2.5,6.8764,0;1.5,4.1444,0;-1,6.7425,0;-4.2321,6.8764,0;-3.366,8.3764,0;2,6.7425,0;0,-.5,0;-7.2721,10.6316,0;4.2552,10.6486,0;-1.3001,.2469,0;1.3001,.2469,0;-7.2754,9.1322,0;-5.9753,11.3842,0;2.7558,10.6518,0;5.0077,9.3517,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.973,8.379,0;-4.6717,10.6328,0;2.0026,9.3494,0;4.2564,8.0482,0;-4,4.8764,0;-5,4.8764,0;-4.5,4.3764,0;-5.5,5.3764,0;-5.5,6.3764,0;-6,5.8764,0;-.5,3.0104,0;.5,3.0104,0;-4.4821,8.4434,0;-3.9821,9.3094,0;2.067,7.8585,0;2.933,7.3585,0;1.933,5.6264,0;1.067,6.1264,0;-.5,4.0104,0;.5,4.0104,0;-3.5,5.3764,0;-3.5,6.3764,0;0,5.5104,0;-2.5,5.3764,0;-4.5,6.3764,0;-1.25,4.5774,0;-2.067,7.1264,0;
Duplicates	CHEMBL100428
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100428.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100428.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100428.sdf