CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108783 (9410)

Formula C₃₀H₃₆N₄O₆

MW 548.64

InChIKey MRIBOSDZTNAJSS-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 79

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.51

logP 4.813

PSA 130.84

MR 153.17

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.08663

PM7_Total_Energy_ev -6687.24111

PM7_Electronic_Energy_ev -66961.58199

PM7_Dipole_Debye 2.35442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.384

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 545.09

PM7_COSMO_Volue_cubic_ang 669.72

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 9.384

PM7_Energy_Gap_ev 8.165

PM7_Global_Hardness_ev 4.0825

PM7_Global_Softness_ev 0.2449479485609308

PM7_Chemical_Potential_ev -5.3015

PM7_Electronigativity_ev 5.3015

PM7_Back_Donation_Energy_ev -1.020625

PM7_Electrophilicity_ev 3.4422415492957747

OPENEYE_Name benzyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[(1~{S})-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate

SMILES c1ccc(cc1)COC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)c3nc4ccccc4o3)C(C)C)C(C)C

Canonical_SMILES O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2c(o1)cccc2)C(C)C)C(C)C)OCc1ccccc1

InChI 1/C30H36N4O6/c1-18(2)24(26(35)28-31-21-13-8-9-15-23(21)40-28)32-27(36)22-14-10-16-34(22)29(37)25(19(3)4)33-30(38)39-17-20-11-6-5-7-12-20/h5-9,11-13,15,18-19,22,24-25H,10,14,16-17H2,1-4H3,(H,32,36)(H,33,38)/f/h32-33H

InChI_3D 1S/C30H36N4O6/c1-18(2)24(26(35)28-31-21-13-8-9-15-23(21)40-28)32-27(36)22-14-10-16-34(22)29(37)25(19(3)4)33-30(38)39-17-20-11-6-5-7-12-20/h5-9,11-13,15,18-19,22,24-25H,10,14,16-17H2,1-4H3,(H,32,36)(H,33,38)/t22-,24-,25-/m0/s1

AuxInfo 1/1/N:22,23,24,25,1,2,3,4,5,18,6,7,8,19,9,20,26,29,30,10,11,21,12,27,28,14,15,13,16,17,31,33,34,32,35,36,37,38,40,39/E:(1,2)(3,4)(6,7)(11,12)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;;;;;s18;s18;s15s19;;;;;s10;s14;s16;s22s23s27;s24s25s28;s11d13;s16s20s21;s15s27;s17s28;d14;d15;d16;d17;s12s13;s17s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;s30;s33;s34;/rC:9.7231,8.5802,0;10.3107,7.771,0;8.7279,8.4818,0;;0,1.0058,0;9.8989,6.854,0;8.3161,7.5648,0;.868,-.4978,0;.868,1.5138,0;8.8995,6.7463,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;6.5179,-.3635,0;8.03,1.8026,0;8.6654,4.1109,0;8.7881,-.6752,0;7.7919,-.7782,0;8.9951,.3031,0;7.3839,.1365,0;4.4199,-1.7297,0;5.7859,-2.0956,0;10.237,2.1621,0;10.4627,3.5582,0;8.4898,5.8341,0;4.7858,-.3636,0;8.8409,2.3878,0;5.2859,-1.2296,0;9.6518,2.973,0;2.6938,-.3125,0;8.1313,.8077,0;5.6518,.1364,0;8.2557,3.1987,0;4.7857,1.3684,0;6.518,-1.3635,0;7.1177,2.2123,0;9.6602,4.2123,0;2.6938,1.3169,0;8.0802,4.9218,0;9.9279,9.0364,0;10.808,7.8224,0;8.4359,8.8877,0;-.4327,-.2506,0;-.4337,1.2545,0;10.1926,6.4495,0;7.8186,7.5156,0;.8677,-.9978,0;.868,2.0138,0;8.7877,-1.1752,0;9.2854,-.7274,0;7.3164,-.9326,0;7.8955,-1.2673,0;9.4705,.1481,0;9.1999,.7593,0;7.0903,.5412,0;4.1699,-1.2967,0;4.6699,-2.1627,0;3.9869,-1.9797,0;5.353,-2.3457,0;6.2189,-1.8456,0;6.036,-2.5286,0;9.8315,1.8695,0;10.6424,2.4547,0;10.5296,1.7566,0;10.7553,3.1527,0;10.1701,3.9636,0;10.8681,3.8508,0;8.946,5.6292,0;8.0337,6.0389,0;4.3529,-.6137,0;9.1335,1.9823,0;5.7189,-.9796,0;9.3592,3.3784,0;5.6518,.6364,0;7.7583,3.148,0;

Duplicates CHEMBL108783

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108783.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108783.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108783.sdf

Formula	C₃₀H₃₆N₄O₆
MW	548.64
InChIKey	MRIBOSDZTNAJSS-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	79
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.51
logP	4.813
PSA	130.84
MR	153.17
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.08663
PM7_Total_Energy_ev	-6687.24111
PM7_Electronic_Energy_ev	-66961.58199
PM7_Dipole_Debye	2.35442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.384
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	545.09
PM7_COSMO_Volue_cubic_ang	669.72
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	9.384
PM7_Energy_Gap_ev	8.165
PM7_Global_Hardness_ev	4.0825
PM7_Global_Softness_ev	0.2449479485609308
PM7_Chemical_Potential_ev	-5.3015
PM7_Electronigativity_ev	5.3015
PM7_Back_Donation_Energy_ev	-1.020625
PM7_Electrophilicity_ev	3.4422415492957747
OPENEYE_Name	benzyl ~{N}-[(1~{S})-1-[(2~{S})-2-[[(1~{S})-1-(1,3-benzoxazole-2-carbonyl)-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)c3nc4ccccc4o3)C(C)C)C(C)C
Canonical_SMILES	O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2c(o1)cccc2)C(C)C)C(C)C)OCc1ccccc1
InChI	1/C30H36N4O6/c1-18(2)24(26(35)28-31-21-13-8-9-15-23(21)40-28)32-27(36)22-14-10-16-34(22)29(37)25(19(3)4)33-30(38)39-17-20-11-6-5-7-12-20/h5-9,11-13,15,18-19,22,24-25H,10,14,16-17H2,1-4H3,(H,32,36)(H,33,38)/f/h32-33H
InChI_3D	1S/C30H36N4O6/c1-18(2)24(26(35)28-31-21-13-8-9-15-23(21)40-28)32-27(36)22-14-10-16-34(22)29(37)25(19(3)4)33-30(38)39-17-20-11-6-5-7-12-20/h5-9,11-13,15,18-19,22,24-25H,10,14,16-17H2,1-4H3,(H,32,36)(H,33,38)/t22-,24-,25-/m0/s1
AuxInfo	1/1/N:22,23,24,25,1,2,3,4,5,18,6,7,8,19,9,20,26,29,30,10,11,21,12,27,28,14,15,13,16,17,31,33,34,32,35,36,37,38,40,39/E:(1,2)(3,4)(6,7)(11,12)/F:m/E:m/rA:76cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;d6s7;d8;d9s11;;s13;;;;;s18;s18;s15s19;;;;;s10;s14;s16;s22s23s27;s24s25s28;s11d13;s16s20s21;s15s27;s17s28;d14;d15;d16;d17;s12s13;s17s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s28;s29;s30;s33;s34;/rC:9.7231,8.5802,0;10.3107,7.771,0;8.7279,8.4818,0;;0,1.0058,0;9.8989,6.854,0;8.3161,7.5648,0;.868,-.4978,0;.868,1.5138,0;8.8995,6.7463,0;1.736,-.0012,0;1.736,1.0058,0;3.2858,.5023,0;4.2858,.5024,0;6.5179,-.3635,0;8.03,1.8026,0;8.6654,4.1109,0;8.7881,-.6752,0;7.7919,-.7782,0;8.9951,.3031,0;7.3839,.1365,0;4.4199,-1.7297,0;5.7859,-2.0956,0;10.237,2.1621,0;10.4627,3.5582,0;8.4898,5.8341,0;4.7858,-.3636,0;8.8409,2.3878,0;5.2859,-1.2296,0;9.6518,2.973,0;2.6938,-.3125,0;8.1313,.8077,0;5.6518,.1364,0;8.2557,3.1987,0;4.7857,1.3684,0;6.518,-1.3635,0;7.1177,2.2123,0;9.6602,4.2123,0;2.6938,1.3169,0;8.0802,4.9218,0;9.9279,9.0364,0;10.808,7.8224,0;8.4359,8.8877,0;-.4327,-.2506,0;-.4337,1.2545,0;10.1926,6.4495,0;7.8186,7.5156,0;.8677,-.9978,0;.868,2.0138,0;8.7877,-1.1752,0;9.2854,-.7274,0;7.3164,-.9326,0;7.8955,-1.2673,0;9.4705,.1481,0;9.1999,.7593,0;7.0903,.5412,0;4.1699,-1.2967,0;4.6699,-2.1627,0;3.9869,-1.9797,0;5.353,-2.3457,0;6.2189,-1.8456,0;6.036,-2.5286,0;9.8315,1.8695,0;10.6424,2.4547,0;10.5296,1.7566,0;10.7553,3.1527,0;10.1701,3.9636,0;10.8681,3.8508,0;8.946,5.6292,0;8.0337,6.0389,0;4.3529,-.6137,0;9.1335,1.9823,0;5.7189,-.9796,0;9.3592,3.3784,0;5.6518,.6364,0;7.7583,3.148,0;
Duplicates	CHEMBL108783
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108783.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108783.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108783.sdf