CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100801_s0 (845)

Formula C₂₁H₂₄N₂O₅

MW 384.43

InChIKey MYFXNPRKKPNIEX-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.5162

PSA 104.73

MR 103.542

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.88813

PM7_Total_Energy_ev -4753.05532

PM7_Electronic_Energy_ev -40166.63954

PM7_Dipole_Debye 5.1099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.065

PM7_LUMO_Energy_ev -1.236

PM7_COSMO_Area_square_ang 382.33

PM7_COSMO_Volue_cubic_ang 465.95

PM7_Electron_Affinity_ev 1.236

PM7_Ionization_Energy_ev 9.065

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 3.38838296717333

OPENEYE_Name ~{N}-[(1~{S})-1-[[(2~{R},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]carbamoyl]-3-methyl-butyl]naphthalene-1-carboxamide

SMILES c1ccc2c(c1)cccc2C(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@H]1O)NC(=O)c1cccc2c1cccc2)C

InChI 1/C21H24N2O5/c1-12(2)10-16(20(26)23-17-11-18(24)28-21(17)27)22-19(25)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12,16-17,21,27H,10-11H2,1-2H3,(H,22,25)(H,23,26)/f/h22-23H

InChI_3D 1S/C21H24N2O5/c1-12(2)10-16(20(26)23-17-11-18(24)28-21(17)27)22-19(25)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12,16-17,21,27H,10-11H2,1-2H3,(H,22,25)(H,23,26)/t16-,17-,21+/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,6,5,7,19,14,21,8,9,10,20,15,11,12,13,16,22,23,24,25,26,28,27/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s10;;s11;s14;s15;;;;s13s19;s17s18s19;s12s20;s13s15;d11;d12;d13;s11s16;s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s28;/rC:-3.6444,-2.5485,0;-2.9682,-1.804,0;-1.0706,-4.883,0;-3.3366,-3.5005,0;-1.9844,-2.0116,0;-2.0523,-4.6684,0;-.3954,-4.1377,0;-2.3585,-3.7164,0;-1.6833,-2.971,0;-.702,-3.1778,0;-.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;2.3585,-2.5734,0;1.6165,-1.9031,0;3.1006,-3.2438,0;.9461,-2.6452,0;1.9793,-.2095,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;-4.1332,-2.4432,0;-3.1221,-1.3283,0;-.9182,-5.3592,0;-3.6728,-3.8706,0;-1.6482,-1.6415,0;-2.3885,-5.0385,0;.0932,-4.2436,0;.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;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;3.4358,-2.8727,0;1.0999,-3.1209,0;2.3145,.1615,0;1.5647,2.2506,0;

Duplicates CHEMBL100801_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100801_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100801_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100801_s0.sdf

Formula	C₂₁H₂₄N₂O₅
MW	384.43
InChIKey	MYFXNPRKKPNIEX-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.5162
PSA	104.73
MR	103.542
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.88813
PM7_Total_Energy_ev	-4753.05532
PM7_Electronic_Energy_ev	-40166.63954
PM7_Dipole_Debye	5.1099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.065
PM7_LUMO_Energy_ev	-1.236
PM7_COSMO_Area_square_ang	382.33
PM7_COSMO_Volue_cubic_ang	465.95
PM7_Electron_Affinity_ev	1.236
PM7_Ionization_Energy_ev	9.065
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	3.38838296717333
OPENEYE_Name	~{N}-[(1~{S})-1-[[(2~{R},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]carbamoyl]-3-methyl-butyl]naphthalene-1-carboxamide
SMILES	c1ccc2c(c1)cccc2C(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@H]1O)NC(=O)c1cccc2c1cccc2)C
InChI	1/C21H24N2O5/c1-12(2)10-16(20(26)23-17-11-18(24)28-21(17)27)22-19(25)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12,16-17,21,27H,10-11H2,1-2H3,(H,22,25)(H,23,26)/f/h22-23H
InChI_3D	1S/C21H24N2O5/c1-12(2)10-16(20(26)23-17-11-18(24)28-21(17)27)22-19(25)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12,16-17,21,27H,10-11H2,1-2H3,(H,22,25)(H,23,26)/t16-,17-,21+/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,6,5,7,19,14,21,8,9,10,20,15,11,12,13,16,22,23,24,25,26,28,27/E:(1,2)/F:m/E:m/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;s10;;s11;s14;s15;;;;s13s19;s17s18s19;s12s20;s13s15;d11;d12;d13;s11s16;s16;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s21;s22;s23;s28;/rC:-3.6444,-2.5485,0;-2.9682,-1.804,0;-1.0706,-4.883,0;-3.3366,-3.5005,0;-1.9844,-2.0116,0;-2.0523,-4.6684,0;-.3954,-4.1377,0;-2.3585,-3.7164,0;-1.6833,-2.971,0;-.702,-3.1778,0;-.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;2.3585,-2.5734,0;1.6165,-1.9031,0;3.1006,-3.2438,0;.9461,-2.6452,0;1.9793,-.2095,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;-4.1332,-2.4432,0;-3.1221,-1.3283,0;-.9182,-5.3592,0;-3.6728,-3.8706,0;-1.6482,-1.6415,0;-2.3885,-5.0385,0;.0932,-4.2436,0;.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;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;3.4358,-2.8727,0;1.0999,-3.1209,0;2.3145,.1615,0;1.5647,2.2506,0;
Duplicates	CHEMBL100801_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100801_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100801_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100801_s0.sdf