CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108622 (9239)

Formula C₃₁H₃₆N₄O₈

MW 592.65

InChIKey XINGHNVHERQRII-UBXIPSODNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 79

Number_Heavy_Atoms 43

Number_Rings 4

Number_Bonds 82

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.2

logP 4.4618

PSA 157.14

MR 160.083

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -259.76248

PM7_Total_Energy_ev -7400.65631

PM7_Electronic_Energy_ev -74151.18201

PM7_Dipole_Debye 4.40077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.489

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 577.9

PM7_COSMO_Volue_cubic_ang 704.36

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 9.489

PM7_Energy_Gap_ev 8.104

PM7_Global_Hardness_ev 4.052

PM7_Global_Softness_ev 0.24679170779861798

PM7_Chemical_Potential_ev -5.437

PM7_Electronigativity_ev 5.437

PM7_Back_Donation_Energy_ev -1.013

PM7_Electrophilicity_ev 3.647701011846002

OPENEYE_Name methyl 2-[(2~{S})-3-methyl-2-[[(2~{S})-1-[(2~{S})-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate

SMILES c1ccc(cc1)OC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)c3nc4cc(ccc4o3)C(=O)OC)C(C)C)C(C)C

Canonical_SMILES COC(=O)c1ccc2c(c1)nc(o2)C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)Oc1ccccc1

InChI 1/C31H36N4O8/c1-17(2)24(26(36)28-32-21-16-19(30(39)41-5)13-14-23(21)43-28)33-27(37)22-12-9-15-35(22)29(38)25(18(3)4)34-31(40)42-20-10-7-6-8-11-20/h6-8,10-11,13-14,16-18,22,24-25H,9,12,15H2,1-5H3,(H,33,37)(H,34,40)/f/h33-34H

InChI_3D 1S/C31H36N4O8/c1-17(2)24(26(36)28-32-21-16-19(30(39)41-5)13-14-23(21)43-28)33-27(37)22-12-9-15-35(22)29(38)25(18(3)4)34-31(40)42-20-10-7-6-8-11-20/h6-8,10-11,13-14,16-18,22,24-25H,9,12,15H2,1-5H3,(H,33,37)(H,34,40)/t22-,24-,25-/m0/s1

AuxInfo 1/1/N:23,24,25,26,27,1,2,3,19,6,7,20,4,5,21,8,30,31,9,12,10,22,11,28,29,15,16,13,17,14,18,32,34,35,33,37,38,39,36,40,43,42,41/E:(1,2)(3,4)(7,8)(10,11)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4d8;s8;s5d10;d6s7;;s9;s13;;;;;s19;s19;s16s20;;;;;;s15;s17;s23s24s28;s25s26s29;s10d13;s17s21s22;s16s28;s18s29;d14;d15;d16;d17;d18;s11s13;s12s18;s14s27;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s31;s34;s35;/rC:-1.6341,-6.5654,0;-1.6396,-5.5654,0;-.7682,-7.0657,0;0,1.0058,0;.868,1.5138,0;-.7705,-5.0605,0;.101,-6.5608,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;.1043,-5.5556,0;3.2858,.5023,0;-.8653,-.5013,0;5.0358,.5024,0;4.6699,-1.8636,0;3.1961,-3.1814,0;.9663,-4.0533,0;6.4892,-3.6758,0;6.4881,-2.6743,0;5.5378,-3.9834,0;5.536,-2.3636,0;6.9019,-.7295,0;7.2678,.6365,0;3.068,-5.4138,0;1.703,-5.7834,0;-2.5974,-.5038,0;5.5359,-.3636,0;2.6984,-4.0487,0;6.4018,.1365,0;2.2007,-4.9161,0;2.6938,-.3125,0;4.9461,-3.1768,0;4.6699,-.8636,0;1.831,-3.551,0;-.8639,-1.5013,0;5.5357,1.3685,0;3.8039,-2.3637,0;2.6938,-2.3167,0;.099,-3.5556,0;2.6938,1.3169,0;.969,-5.0533,0;-1.732,-.0025,0;-2.0664,-6.8166,0;-2.0737,-5.3172,0;-.7676,-7.5657,0;-.4337,1.2545,0;.868,2.0138,0;-.7733,-4.5605,0;.534,-6.8109,0;.8677,-.9978,0;6.9865,-3.6234,0;6.5929,-4.165,0;6.5923,-2.1853,0;6.9854,-2.7264,0;5.7414,-4.4401,0;5.1054,-4.2345,0;5.7396,-1.9069,0;7.3349,-.4795,0;6.4689,-.9796,0;7.1519,-1.1625,0;7.5179,.2035,0;7.7008,.8865,0;7.0178,1.0695,0;3.3169,-4.9801,0;2.8192,-5.8475,0;3.5017,-5.6626,0;1.2693,-5.5346,0;2.1367,-6.0323,0;1.4541,-6.2171,0;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;5.7859,-.7966,0;3.1321,-4.2976,0;6.1518,.5695,0;1.767,-4.6672,0;4.2368,-.6137,0;1.8297,-3.051,0;

Duplicates CHEMBL108622

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108622.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108622.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108622.sdf

Formula	C₃₁H₃₆N₄O₈
MW	592.65
InChIKey	XINGHNVHERQRII-UBXIPSODNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	79
Number_Heavy_Atoms	43
Number_Rings	4
Number_Bonds	82
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.2
logP	4.4618
PSA	157.14
MR	160.083
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-259.76248
PM7_Total_Energy_ev	-7400.65631
PM7_Electronic_Energy_ev	-74151.18201
PM7_Dipole_Debye	4.40077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.489
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	577.9
PM7_COSMO_Volue_cubic_ang	704.36
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	9.489
PM7_Energy_Gap_ev	8.104
PM7_Global_Hardness_ev	4.052
PM7_Global_Softness_ev	0.24679170779861798
PM7_Chemical_Potential_ev	-5.437
PM7_Electronigativity_ev	5.437
PM7_Back_Donation_Energy_ev	-1.013
PM7_Electrophilicity_ev	3.647701011846002
OPENEYE_Name	methyl 2-[(2~{S})-3-methyl-2-[[(2~{S})-1-[(2~{S})-3-methyl-2-(phenoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate
SMILES	c1ccc(cc1)OC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)c3nc4cc(ccc4o3)C(=O)OC)C(C)C)C(C)C
Canonical_SMILES	COC(=O)c1ccc2c(c1)nc(o2)C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)Oc1ccccc1
InChI	1/C31H36N4O8/c1-17(2)24(26(36)28-32-21-16-19(30(39)41-5)13-14-23(21)43-28)33-27(37)22-12-9-15-35(22)29(38)25(18(3)4)34-31(40)42-20-10-7-6-8-11-20/h6-8,10-11,13-14,16-18,22,24-25H,9,12,15H2,1-5H3,(H,33,37)(H,34,40)/f/h33-34H
InChI_3D	1S/C31H36N4O8/c1-17(2)24(26(36)28-32-21-16-19(30(39)41-5)13-14-23(21)43-28)33-27(37)22-12-9-15-35(22)29(38)25(18(3)4)34-31(40)42-20-10-7-6-8-11-20/h6-8,10-11,13-14,16-18,22,24-25H,9,12,15H2,1-5H3,(H,33,37)(H,34,40)/t22-,24-,25-/m0/s1
AuxInfo	1/1/N:23,24,25,26,27,1,2,3,19,6,7,20,4,5,21,8,30,31,9,12,10,22,11,28,29,15,16,13,17,14,18,32,34,35,33,37,38,39,36,40,43,42,41/E:(1,2)(3,4)(7,8)(10,11)/F:m/E:m/rA:79cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4d8;s8;s5d10;d6s7;;s9;s13;;;;;s19;s19;s16s20;;;;;;s15;s17;s23s24s28;s25s26s29;s10d13;s17s21s22;s16s28;s18s29;d14;d15;d16;d17;d18;s11s13;s12s18;s14s27;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s29;s30;s31;s34;s35;/rC:-1.6341,-6.5654,0;-1.6396,-5.5654,0;-.7682,-7.0657,0;0,1.0058,0;.868,1.5138,0;-.7705,-5.0605,0;.101,-6.5608,0;.868,-.4978,0;;1.736,-.0012,0;1.736,1.0058,0;.1043,-5.5556,0;3.2858,.5023,0;-.8653,-.5013,0;5.0358,.5024,0;4.6699,-1.8636,0;3.1961,-3.1814,0;.9663,-4.0533,0;6.4892,-3.6758,0;6.4881,-2.6743,0;5.5378,-3.9834,0;5.536,-2.3636,0;6.9019,-.7295,0;7.2678,.6365,0;3.068,-5.4138,0;1.703,-5.7834,0;-2.5974,-.5038,0;5.5359,-.3636,0;2.6984,-4.0487,0;6.4018,.1365,0;2.2007,-4.9161,0;2.6938,-.3125,0;4.9461,-3.1768,0;4.6699,-.8636,0;1.831,-3.551,0;-.8639,-1.5013,0;5.5357,1.3685,0;3.8039,-2.3637,0;2.6938,-2.3167,0;.099,-3.5556,0;2.6938,1.3169,0;.969,-5.0533,0;-1.732,-.0025,0;-2.0664,-6.8166,0;-2.0737,-5.3172,0;-.7676,-7.5657,0;-.4337,1.2545,0;.868,2.0138,0;-.7733,-4.5605,0;.534,-6.8109,0;.8677,-.9978,0;6.9865,-3.6234,0;6.5929,-4.165,0;6.5923,-2.1853,0;6.9854,-2.7264,0;5.7414,-4.4401,0;5.1054,-4.2345,0;5.7396,-1.9069,0;7.3349,-.4795,0;6.4689,-.9796,0;7.1519,-1.1625,0;7.5179,.2035,0;7.7008,.8865,0;7.0178,1.0695,0;3.3169,-4.9801,0;2.8192,-5.8475,0;3.5017,-5.6626,0;1.2693,-5.5346,0;2.1367,-6.0323,0;1.4541,-6.2171,0;-2.848,-.0711,0;-2.3467,-.9364,0;-3.03,-.7544,0;5.7859,-.7966,0;3.1321,-4.2976,0;6.1518,.5695,0;1.767,-4.6672,0;4.2368,-.6137,0;1.8297,-3.051,0;
Duplicates	CHEMBL108622
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108622.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108622.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108622.sdf