CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107130_s0_p0 (7579)

Formula C₃₀H₃₉N₃O₁₀

MW 601.65

InChIKey QDSYWJOCPQOPJV-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 83

Rotat_Bonds 20

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 13

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 13

Lipinski_Violations 2

XLogP3 0

XLogP 4.03

logP 4.0969

PSA 172.79

MR 154.635

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -363.69095

PM7_Total_Energy_ev -7722.70672

PM7_Electronic_Energy_ev -72241.08331

PM7_Dipole_Debye 3.81278

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.164

PM7_LUMO_Energy_ev -0.674

PM7_COSMO_Area_square_ang 628.29

PM7_COSMO_Volue_cubic_ang 720.27

PM7_Electron_Affinity_ev 0.674

PM7_Ionization_Energy_ev 9.164

PM7_Energy_Gap_ev 8.49

PM7_Global_Hardness_ev 4.245

PM7_Global_Softness_ev 0.23557126030624265

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -1.06125

PM7_Electrophilicity_ev 2.8500071849234394

OPENEYE_Name isopropyl 2-[4-[2-[[4-[(~{S})-amino-(ethoxycarbonylamino)methyl]benzoyl]-methyl-amino]acetyl]-2-(2-isopropoxy-2-oxo-ethoxy)phenoxy]acetate

SMILES c1cc(ccc1C(=O)N(C)CC(=O)c2ccc(c(c2)OCC(=O)OC(C)C)OCC(=O)OC(C)C)C(N)NC(=O)OCC

Canonical_SMILES CCOC(=O)N[C@@H](c1ccc(cc1)C(=O)N(CC(=O)c1ccc(c(c1)OCC(=O)OC(C)C)OCC(=O)OC(C)C)C)N

InChI 1/C30H39N3O10/c1-7-39-30(38)32-28(31)20-8-10-21(11-9-20)29(37)33(6)15-23(34)22-12-13-24(40-16-26(35)42-18(2)3)25(14-22)41-17-27(36)43-19(4)5/h8-14,18-19,28H,7,15-17,31H2,1-6H3,(H,32,38)/f/h32H

InChI_3D 1S/C30H39N3O10/c1-7-39-30(38)32-28(31)20-8-10-21(11-9-20)29(37)33(6)15-23(34)22-12-13-24(40-16-26(35)42-18(2)3)25(14-22)41-17-27(36)43-19(4)5/h8-14,18-19,28H,7,15-17,31H2,1-6H3,(H,32,38)/t28-/m0/s1

AuxInfo 1/1/N:18,19,20,21,22,23,27,4,5,1,2,3,6,7,24,25,26,29,30,10,8,9,13,11,12,15,16,28,14,17,31,32,33,34,36,37,35,38,43,39,40,41,42/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s9;s8;;;;;;;;;;s13;s15;s16;s18;s10;s19s20;s21s22;s28;s17s28;s14s23s24;d13;d14;d15;d16;d17;s11s25;s12s26;s15s29;s16s30;s17s27;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-5,0;-.8675,1.5027,0;.8675,1.5027,0;2.5974,-5.5038,0;2.6033,-3.4987,0;;1.7321,-4,0;0,2.0104,0;3.4686,-5.0025,0;3.476,-3.9974,0;.866,-3.5,0;0,-1,0;4.3236,-7.5063,0;6.0734,-4.5011,0;1.5,4.6264,0;3.5,2.8944,0;4.1831,-9.0057,0;6.183,-9.0145,0;7.4385,-5.1371,0;6.436,-6.8677,0;1.7321,-1,0;.866,-2.5,0;4.328,-6.5063,0;5.2081,-3.9999,0;3,3.7604,0;0,3.7604,0;5.1831,-9.0101,0;6.9372,-6.0024,0;-1,3.7604,0;1,3.7604,0;.866,-1.5,0;0,-4,0;-.866,-1.5,0;3.4554,-8.0024,0;6.9401,-4.0024,0;1,5.4925,0;4.3324,-5.5063,0;4.3428,-3.4986,0;5.1875,-8.0101,0;6.0719,-5.5011,0;2.5,4.6264,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-5.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5959,-6.0038,0;2.6026,-2.9987,0;3.933,3.1444,0;3.067,2.6444,0;3.75,2.4614,0;4.1809,-9.5057,0;4.1853,-8.5057,0;3.6831,-9.0035,0;6.1852,-8.5145,0;6.1808,-9.5145,0;6.683,-9.0167,0;7.8711,-5.3877,0;7.0058,-4.8865,0;7.6891,-4.7044,0;6.0033,-6.6171,0;6.8686,-7.1183,0;6.1853,-7.3003,0;1.9821,-1.433,0;1.4821,-.567,0;2.1651,-.75,0;1.366,-2.5,0;.366,-2.5,0;4.828,-6.5085,0;3.828,-6.5041,0;5.4587,-3.5672,0;4.9574,-4.4325,0;2.567,3.5104,0;3.433,4.0104,0;0,4.2604,0;5.1809,-9.5101,0;7.3699,-6.253,0;-1.25,3.3274,0;-1.25,4.1934,0;1.25,3.3274,0;

Duplicates CHEMBL107130_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107130_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107130_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107130_s0_p0.sdf

Formula	C₃₀H₃₉N₃O₁₀
MW	601.65
InChIKey	QDSYWJOCPQOPJV-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	83
Rotat_Bonds	20
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	13
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	13
Lipinski_Violations	2
XLogP3	0
XLogP	4.03
logP	4.0969
PSA	172.79
MR	154.635
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-363.69095
PM7_Total_Energy_ev	-7722.70672
PM7_Electronic_Energy_ev	-72241.08331
PM7_Dipole_Debye	3.81278
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.164
PM7_LUMO_Energy_ev	-0.674
PM7_COSMO_Area_square_ang	628.29
PM7_COSMO_Volue_cubic_ang	720.27
PM7_Electron_Affinity_ev	0.674
PM7_Ionization_Energy_ev	9.164
PM7_Energy_Gap_ev	8.49
PM7_Global_Hardness_ev	4.245
PM7_Global_Softness_ev	0.23557126030624265
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-1.06125
PM7_Electrophilicity_ev	2.8500071849234394
OPENEYE_Name	isopropyl 2-[4-[2-[[4-[(~{S})-amino-(ethoxycarbonylamino)methyl]benzoyl]-methyl-amino]acetyl]-2-(2-isopropoxy-2-oxo-ethoxy)phenoxy]acetate
SMILES	c1cc(ccc1C(=O)N(C)CC(=O)c2ccc(c(c2)OCC(=O)OC(C)C)OCC(=O)OC(C)C)C(N)NC(=O)OCC
Canonical_SMILES	CCOC(=O)N[C@@H](c1ccc(cc1)C(=O)N(CC(=O)c1ccc(c(c1)OCC(=O)OC(C)C)OCC(=O)OC(C)C)C)N
InChI	1/C30H39N3O10/c1-7-39-30(38)32-28(31)20-8-10-21(11-9-20)29(37)33(6)15-23(34)22-12-13-24(40-16-26(35)42-18(2)3)25(14-22)41-17-27(36)43-19(4)5/h8-14,18-19,28H,7,15-17,31H2,1-6H3,(H,32,38)/f/h32H
InChI_3D	1S/C30H39N3O10/c1-7-39-30(38)32-28(31)20-8-10-21(11-9-20)29(37)33(6)15-23(34)22-12-13-24(40-16-26(35)42-18(2)3)25(14-22)41-17-27(36)43-19(4)5/h8-14,18-19,28H,7,15-17,31H2,1-6H3,(H,32,38)/t28-/m0/s1
AuxInfo	1/1/N:18,19,20,21,22,23,27,4,5,1,2,3,6,7,24,25,26,29,30,10,8,9,13,11,12,15,16,28,14,17,31,32,33,34,36,37,35,38,43,39,40,41,42/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3d7;s4d5;s6;s7d11;s9;s8;;;;;;;;;;s13;s15;s16;s18;s10;s19s20;s21s22;s28;s17s28;s14s23s24;d13;d14;d15;d16;d17;s11s25;s12s26;s15s29;s16s30;s17s27;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s29;s30;s31;s31;s32;/rC:-.8675,.4975,0;.8675,.4975,0;1.7335,-5,0;-.8675,1.5027,0;.8675,1.5027,0;2.5974,-5.5038,0;2.6033,-3.4987,0;;1.7321,-4,0;0,2.0104,0;3.4686,-5.0025,0;3.476,-3.9974,0;.866,-3.5,0;0,-1,0;4.3236,-7.5063,0;6.0734,-4.5011,0;1.5,4.6264,0;3.5,2.8944,0;4.1831,-9.0057,0;6.183,-9.0145,0;7.4385,-5.1371,0;6.436,-6.8677,0;1.7321,-1,0;.866,-2.5,0;4.328,-6.5063,0;5.2081,-3.9999,0;3,3.7604,0;0,3.7604,0;5.1831,-9.0101,0;6.9372,-6.0024,0;-1,3.7604,0;1,3.7604,0;.866,-1.5,0;0,-4,0;-.866,-1.5,0;3.4554,-8.0024,0;6.9401,-4.0024,0;1,5.4925,0;4.3324,-5.5063,0;4.3428,-3.4986,0;5.1875,-8.0101,0;6.0719,-5.5011,0;2.5,4.6264,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-5.2494,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.5959,-6.0038,0;2.6026,-2.9987,0;3.933,3.1444,0;3.067,2.6444,0;3.75,2.4614,0;4.1809,-9.5057,0;4.1853,-8.5057,0;3.6831,-9.0035,0;6.1852,-8.5145,0;6.1808,-9.5145,0;6.683,-9.0167,0;7.8711,-5.3877,0;7.0058,-4.8865,0;7.6891,-4.7044,0;6.0033,-6.6171,0;6.8686,-7.1183,0;6.1853,-7.3003,0;1.9821,-1.433,0;1.4821,-.567,0;2.1651,-.75,0;1.366,-2.5,0;.366,-2.5,0;4.828,-6.5085,0;3.828,-6.5041,0;5.4587,-3.5672,0;4.9574,-4.4325,0;2.567,3.5104,0;3.433,4.0104,0;0,4.2604,0;5.1809,-9.5101,0;7.3699,-6.253,0;-1.25,3.3274,0;-1.25,4.1934,0;1.25,3.3274,0;
Duplicates	CHEMBL107130_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107130_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107130_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107130_s0_p0.sdf