CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100114_s0 (119)

Formula C₂₃H₂₈N₂O₇

MW 444.48

InChIKey XXQCRRRNRLLOKC-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.42

logP 2.29

PSA 123.19

MR 116.145

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -247.66846

PM7_Total_Energy_ev -5642.38104

PM7_Electronic_Energy_ev -48088.05213

PM7_Dipole_Debye 8.3847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.83

PM7_COSMO_Area_square_ang 461.97

PM7_COSMO_Volue_cubic_ang 528.96

PM7_Electron_Affinity_ev 0.83

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 7.655

PM7_Global_Hardness_ev 3.8275

PM7_Global_Softness_ev 0.2612671456564337

PM7_Chemical_Potential_ev -4.6575

PM7_Electronigativity_ev 4.6575

PM7_Back_Donation_Energy_ev -0.956875

PM7_Electrophilicity_ev 2.8337434683213587

OPENEYE_Name (2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-2-[[2-[(4-methoxy-1-naphthyl)oxy]acetyl]amino]-4-methyl-pentanamide

SMILES c1ccc2c(c1)c(ccc2OCC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C)OC

Canonical_SMILES COc1ccc(c2c1cccc2)OCC(=O)N[C@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)CC(C)C

InChI 1/C23H28N2O7/c1-13(2)10-16(22(28)25-17-11-21(27)32-23(17)29)24-20(26)12-31-19-9-8-18(30-3)14-6-4-5-7-15(14)19/h4-9,13,16-17,23,29H,10-12H2,1-3H3,(H,24,26)(H,25,28)/f/h24-25H

InChI_3D 1S/C23H28N2O7/c1-13(2)10-16(22(28)25-17-11-21(27)32-23(17)29)24-20(26)12-31-19-9-8-18(30-3)14-6-4-5-7-15(14)19/h4-9,13,16-17,23,29H,10-12H2,1-3H3,(H,24,26)(H,25,28)/t16-,17-,23-/m0/s1

AuxInfo 1/1/N:17,18,19,1,2,3,4,5,6,21,14,20,23,7,8,22,15,9,10,12,11,13,16,25,24,27,26,28,30,31,32,29/E:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;;;s11;s14;s15;;;;s12;;s13s21;s17s18s21;s13s15;s12s22;d11;d12;d13;s11s16;s16;s9s19;s10s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s30;/rC:-4.3679,-5.9424,0;-3.384,-6.1504,0;-4.6754,-4.9903,0;-2.7076,-5.4064,0;-3.6469,-2.5432,0;-2.6633,-2.7525,0;-4.0086,-4.2429,0;-3.0249,-4.4522,0;-4.3174,-3.2917,0;-2.3501,-3.7103,0;-.3065,.9518,0;-.0317,-2.4357,0;2.2868,-1.161,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-5.6059,-2.1343,0;-.702,-3.1778,0;2.3585,-2.5734,0;1.6165,-1.9031,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;-5.2958,-3.085,0;-1.3723,-3.9198,0;-4.7026,-6.3138,0;-3.2303,-6.6263,0;-5.1646,-4.887,0;-2.2184,-5.5098,0;-3.802,-2.0679,0;-2.329,-2.3807,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-5.1306,-1.9792,0;-6.0813,-2.2893,0;-5.761,-1.6589,0;-.331,-3.5129,0;-1.073,-2.8426,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;1.5647,2.2506,0;

Duplicates CHEMBL100114_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100114_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100114_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100114_s0.sdf

Formula	C₂₃H₂₈N₂O₇
MW	444.48
InChIKey	XXQCRRRNRLLOKC-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.42
logP	2.29
PSA	123.19
MR	116.145
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-247.66846
PM7_Total_Energy_ev	-5642.38104
PM7_Electronic_Energy_ev	-48088.05213
PM7_Dipole_Debye	8.3847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.83
PM7_COSMO_Area_square_ang	461.97
PM7_COSMO_Volue_cubic_ang	528.96
PM7_Electron_Affinity_ev	0.83
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	7.655
PM7_Global_Hardness_ev	3.8275
PM7_Global_Softness_ev	0.2612671456564337
PM7_Chemical_Potential_ev	-4.6575
PM7_Electronigativity_ev	4.6575
PM7_Back_Donation_Energy_ev	-0.956875
PM7_Electrophilicity_ev	2.8337434683213587
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-2-[[2-[(4-methoxy-1-naphthyl)oxy]acetyl]amino]-4-methyl-pentanamide
SMILES	c1ccc2c(c1)c(ccc2OCC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C)OC
Canonical_SMILES	COc1ccc(c2c1cccc2)OCC(=O)N[C@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)CC(C)C
InChI	1/C23H28N2O7/c1-13(2)10-16(22(28)25-17-11-21(27)32-23(17)29)24-20(26)12-31-19-9-8-18(30-3)14-6-4-5-7-15(14)19/h4-9,13,16-17,23,29H,10-12H2,1-3H3,(H,24,26)(H,25,28)/f/h24-25H
InChI_3D	1S/C23H28N2O7/c1-13(2)10-16(22(28)25-17-11-21(27)32-23(17)29)24-20(26)12-31-19-9-8-18(30-3)14-6-4-5-7-15(14)19/h4-9,13,16-17,23,29H,10-12H2,1-3H3,(H,24,26)(H,25,28)/t16-,17-,23-/m0/s1
AuxInfo	1/1/N:17,18,19,1,2,3,4,5,6,21,14,20,23,7,8,22,15,9,10,12,11,13,16,25,24,27,26,28,30,31,32,29/E:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;d6s8;;;;s11;s14;s15;;;;s12;;s13s21;s17s18s21;s13s15;s12s22;d11;d12;d13;s11s16;s16;s9s19;s10s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s30;/rC:-4.3679,-5.9424,0;-3.384,-6.1504,0;-4.6754,-4.9903,0;-2.7076,-5.4064,0;-3.6469,-2.5432,0;-2.6633,-2.7525,0;-4.0086,-4.2429,0;-3.0249,-4.4522,0;-4.3174,-3.2917,0;-2.3501,-3.7103,0;-.3065,.9518,0;-.0317,-2.4357,0;2.2868,-1.161,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-5.6059,-2.1343,0;-.702,-3.1778,0;2.3585,-2.5734,0;1.6165,-1.9031,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;-5.2958,-3.085,0;-1.3723,-3.9198,0;-4.7026,-6.3138,0;-3.2303,-6.6263,0;-5.1646,-4.887,0;-2.2184,-5.5098,0;-3.802,-2.0679,0;-2.329,-2.3807,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-5.1306,-1.9792,0;-6.0813,-2.2893,0;-5.761,-1.6589,0;-.331,-3.5129,0;-1.073,-2.8426,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;1.5647,2.2506,0;
Duplicates	CHEMBL100114_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100114_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100114_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100114_s0.sdf