CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100310_s0 (332)

Formula C₃₂H₄₇N₃O₇

MW 585.74

InChIKey AVKFJGHNZWYFBR-WWXRYIHZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 90

Rotat_Bonds 23

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 6

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 2.85

logP 3.5152

PSA 157.22

MR 161.231

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.14065

PM7_Total_Energy_ev -7193.0802

PM7_Electronic_Energy_ev -77997.96176

PM7_Dipole_Debye 4.61993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.29

PM7_LUMO_Energy_ev 0.198

PM7_COSMO_Area_square_ang 574.15

PM7_COSMO_Volue_cubic_ang 767.8

PM7_Electron_Affinity_ev -0.198

PM7_Ionization_Energy_ev 9.29

PM7_Energy_Gap_ev 9.488

PM7_Global_Hardness_ev 4.744

PM7_Global_Softness_ev 0.21079258010118043

PM7_Chemical_Potential_ev -4.546

PM7_Electronigativity_ev 4.546

PM7_Back_Donation_Energy_ev -1.186

PM7_Electrophilicity_ev 2.1781319561551435

OPENEYE_Name ~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1,4-dibenzyl-5-[[(1~{S})-1-[[(2~{R})-2,3-dihydroxypropyl]carbamoyl]-2-methyl-propyl]amino]-2-hydroxy-5-oxo-pentyl]carbamate

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

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

InChI 1/C32H47N3O7/c1-21(2)28(30(40)33-19-25(37)20-36)35-29(39)24(16-22-12-8-6-9-13-22)18-27(38)26(17-23-14-10-7-11-15-23)34-31(41)42-32(3,4)5/h6-15,21,24-28,36-38H,16-20H2,1-5H3,(H,33,40)(H,34,41)(H,35,39)/f/h33-35H

InChI_3D 1S/C32H47N3O7/c1-21(2)28(30(40)33-19-25(37)20-36)35-29(39)24(16-22-12-8-6-9-13-22)18-27(38)26(17-23-14-10-7-11-15-23)34-31(41)42-32(3,4)5/h6-15,21,24-28,36-38H,16-20H2,1-5H3,(H,33,40)(H,34,41)(H,35,39)/t24-,25-,26+,27+,28+/m1/s1

AuxInfo 1/1/N:16,17,18,19,20,1,2,3,4,5,6,7,8,9,10,21,22,23,24,25,28,11,12,26,31,29,30,27,13,14,15,32,33,35,34,39,41,40,36,37,38,42/E:(1,2)(3,4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s11;s12;;;;s13s21s23;s14;s16s17s27;s22;s23s29;s24s25;s18s19s20;s14s24;s13s27;s15s29;d13;d14;d15;s25;s30;s31;s15s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s33;s34;s35;s39;s40;s41;/rC:;-4.0104,7.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.5129,6.1429,0;-3.5129,7.8779,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5077,6.1429,0;-2.5077,7.8779,0;0,2.0104,0;-2,7.0104,0;1,4.0104,0;2.5,3.8764,0;.866,8.5104,0;3.5,5.8764,0;2.5,6.8764,0;-.866,10.5104,0;.5,10.8764,0;-.5,9.1444,0;0,3.0104,0;-1,7.0104,0;0,5.0104,0;3.366,2.3764,0;3.366,.3764,0;0,4.0104,0;2.5,4.8764,0;2.5,5.8764,0;0,7.0104,0;0,6.0104,0;3.366,1.3764,0;0,10.0104,0;3.366,3.3764,0;1.5,4.8764,0;0,8.0104,0;1.5,3.1444,0;1.634,3.3764,0;1.732,8.0104,0;3.366,-.6236,0;-1,6.0104,0;4.366,1.3764,0;.866,9.5104,0;0,-.5,0;-4.5104,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.7635,5.7102,0;-3.7635,8.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.259,5.7092,0;-2.259,8.3116,0;3.5,5.3764,0;3.5,6.3764,0;4,5.8764,0;3,6.8764,0;2,6.8764,0;2.5,7.3764,0;-1.116,10.0774,0;-.616,10.9434,0;-1.299,10.7604,0;.067,11.1264,0;.933,10.6264,0;.75,11.3094,0;-.067,8.8944,0;-.933,9.3944,0;-.75,8.7114,0;.5,3.0104,0;-.5,3.0104,0;-1,6.5104,0;-1,7.5104,0;.5,5.0104,0;-.5,5.0104,0;2.866,2.3764,0;3.866,2.3764,0;3.866,.3764,0;2.866,.3764,0;-.5,4.0104,0;3,4.8764,0;2,5.8764,0;.5,7.0104,0;.5,6.0104,0;2.866,1.3764,0;3.799,3.6264,0;1.25,5.3094,0;-.433,8.2604,0;3.799,-.8736,0;-1.25,5.5774,0;4.616,1.8094,0;

Duplicates CHEMBL100310_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100310_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100310_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100310_s0.sdf

Formula	C₃₂H₄₇N₃O₇
MW	585.74
InChIKey	AVKFJGHNZWYFBR-WWXRYIHZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	90
Rotat_Bonds	23
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	6
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	2.85
logP	3.5152
PSA	157.22
MR	161.231
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.14065
PM7_Total_Energy_ev	-7193.0802
PM7_Electronic_Energy_ev	-77997.96176
PM7_Dipole_Debye	4.61993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.29
PM7_LUMO_Energy_ev	0.198
PM7_COSMO_Area_square_ang	574.15
PM7_COSMO_Volue_cubic_ang	767.8
PM7_Electron_Affinity_ev	-0.198
PM7_Ionization_Energy_ev	9.29
PM7_Energy_Gap_ev	9.488
PM7_Global_Hardness_ev	4.744
PM7_Global_Softness_ev	0.21079258010118043
PM7_Chemical_Potential_ev	-4.546
PM7_Electronigativity_ev	4.546
PM7_Back_Donation_Energy_ev	-1.186
PM7_Electrophilicity_ev	2.1781319561551435
OPENEYE_Name	~{tert}-butyl ~{N}-[(1~{S},2~{S},4~{R})-1,4-dibenzyl-5-[[(1~{S})-1-[[(2~{R})-2,3-dihydroxypropyl]carbamoyl]-2-methyl-propyl]amino]-2-hydroxy-5-oxo-pentyl]carbamate
SMILES	c1ccc(cc1)CC(C(=O)NC(C(=O)NCC(CO)O)C(C)C)CC(C(Cc2ccccc2)NC(=O)OC(C)(C)C)O
Canonical_SMILES	OC[C@@H](CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)O)O
InChI	1/C32H47N3O7/c1-21(2)28(30(40)33-19-25(37)20-36)35-29(39)24(16-22-12-8-6-9-13-22)18-27(38)26(17-23-14-10-7-11-15-23)34-31(41)42-32(3,4)5/h6-15,21,24-28,36-38H,16-20H2,1-5H3,(H,33,40)(H,34,41)(H,35,39)/f/h33-35H
InChI_3D	1S/C32H47N3O7/c1-21(2)28(30(40)33-19-25(37)20-36)35-29(39)24(16-22-12-8-6-9-13-22)18-27(38)26(17-23-14-10-7-11-15-23)34-31(41)42-32(3,4)5/h6-15,21,24-28,36-38H,16-20H2,1-5H3,(H,33,40)(H,34,41)(H,35,39)/t24-,25-,26+,27+,28+/m1/s1
AuxInfo	1/1/N:16,17,18,19,20,1,2,3,4,5,6,7,8,9,10,21,22,23,24,25,28,11,12,26,31,29,30,27,13,14,15,32,33,35,34,39,41,40,36,37,38,42/E:(1,2)(3,4,5)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:89cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;;;;;;s11;s12;;;;s13s21s23;s14;s16s17s27;s22;s23s29;s24s25;s18s19s20;s14s24;s13s27;s15s29;d13;d14;d15;s25;s30;s31;s15s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;s31;s33;s34;s35;s39;s40;s41;/rC:;-4.0104,7.0104,0;-.8675,.4975,0;.8675,.4975,0;-3.5129,6.1429,0;-3.5129,7.8779,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5077,6.1429,0;-2.5077,7.8779,0;0,2.0104,0;-2,7.0104,0;1,4.0104,0;2.5,3.8764,0;.866,8.5104,0;3.5,5.8764,0;2.5,6.8764,0;-.866,10.5104,0;.5,10.8764,0;-.5,9.1444,0;0,3.0104,0;-1,7.0104,0;0,5.0104,0;3.366,2.3764,0;3.366,.3764,0;0,4.0104,0;2.5,4.8764,0;2.5,5.8764,0;0,7.0104,0;0,6.0104,0;3.366,1.3764,0;0,10.0104,0;3.366,3.3764,0;1.5,4.8764,0;0,8.0104,0;1.5,3.1444,0;1.634,3.3764,0;1.732,8.0104,0;3.366,-.6236,0;-1,6.0104,0;4.366,1.3764,0;.866,9.5104,0;0,-.5,0;-4.5104,7.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-3.7635,5.7102,0;-3.7635,8.3105,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.259,5.7092,0;-2.259,8.3116,0;3.5,5.3764,0;3.5,6.3764,0;4,5.8764,0;3,6.8764,0;2,6.8764,0;2.5,7.3764,0;-1.116,10.0774,0;-.616,10.9434,0;-1.299,10.7604,0;.067,11.1264,0;.933,10.6264,0;.75,11.3094,0;-.067,8.8944,0;-.933,9.3944,0;-.75,8.7114,0;.5,3.0104,0;-.5,3.0104,0;-1,6.5104,0;-1,7.5104,0;.5,5.0104,0;-.5,5.0104,0;2.866,2.3764,0;3.866,2.3764,0;3.866,.3764,0;2.866,.3764,0;-.5,4.0104,0;3,4.8764,0;2,5.8764,0;.5,7.0104,0;.5,6.0104,0;2.866,1.3764,0;3.799,3.6264,0;1.25,5.3094,0;-.433,8.2604,0;3.799,-.8736,0;-1.25,5.5774,0;4.616,1.8094,0;
Duplicates	CHEMBL100310_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100310_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100310_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100310_s0.sdf