CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100802_s0 (846)

Formula C₂₃H₂₈N₂O₆

MW 428.48

InChIKey DAFOUBUJNBLQIH-XBXBPLPCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.6715

PSA 113.96

MR 114.46

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.50567

PM7_Total_Energy_ev -5347.81055

PM7_Electronic_Energy_ev -46538.02454

PM7_Dipole_Debye 7.78398

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.809

PM7_LUMO_Energy_ev -1.021

PM7_COSMO_Area_square_ang 423.11

PM7_COSMO_Volue_cubic_ang 527.25

PM7_Electron_Affinity_ev 1.021

PM7_Ionization_Energy_ev 8.809

PM7_Energy_Gap_ev 7.788

PM7_Global_Hardness_ev 3.894

PM7_Global_Softness_ev 0.25680534155110424

PM7_Chemical_Potential_ev -4.915

PM7_Electronigativity_ev 4.915

PM7_Back_Donation_Energy_ev -0.9735

PM7_Electrophilicity_ev 3.1018522085259375

OPENEYE_Name (2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[3-(2-naphthyloxy)propanoylamino]pentanamide

SMILES c1ccc2cc(ccc2c1)OCCC(=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)CCOc1ccc2c(c1)cccc2)C

InChI 1/C23H28N2O6/c1-14(2)11-18(22(28)25-19-13-21(27)31-23(19)29)24-20(26)9-10-30-17-8-7-15-5-3-4-6-16(15)12-17/h3-8,12,14,18-19,23,29H,9-11,13H2,1-2H3,(H,24,26)(H,25,28)/f/h24-25H

InChI_3D 1S/C23H28N2O6/c1-14(2)11-18(22(28)25-19-13-21(27)31-23(19)29)24-20(26)9-10-30-17-8-7-15-5-3-4-6-16(15)12-17/h3-8,12,14,18-19,23,29H,9-11,13H2,1-2H3,(H,24,26)(H,25,28)/t18-,19-,23-/m0/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,6,19,21,20,7,14,23,8,9,10,22,15,12,11,13,16,25,24,27,26,28,30,31,29/E:(1,2)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s11;s14;s15;;;s12;;s19;s13s20;s17s18s20;s13s15;s12s22;d11;d12;d13;s11s16;s16;s10s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s30;/rC:.1676,-8.6892,0;.8416,-7.9428,0;-.8102,-8.4771,0;.5377,-6.9842,0;-2.0994,-7.3147,0;-2.4101,-6.359,0;-.7496,-5.8235,0;-1.1217,-7.5252,0;-.4468,-6.7796,0;-1.7352,-5.6134,0;-.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;-.702,-3.1778,0;2.3585,-2.5734,0;-1.3723,-3.9198,0;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;-2.0426,-4.6619,0;.3208,-9.1652,0;1.3302,-8.0488,0;-1.1451,-8.8484,0;.8727,-6.6131,0;-2.4344,-7.6858,0;-2.899,-6.2545,0;-.4136,-5.4533,0;.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;-1.073,-2.8426,0;-.331,-3.5129,0;2.0234,-2.9445,0;2.6937,-2.2024,0;-1.7434,-3.5847,0;-1.0013,-4.255,0;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 CHEMBL100802_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100802_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100802_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100802_s0.sdf

Formula	C₂₃H₂₈N₂O₆
MW	428.48
InChIKey	DAFOUBUJNBLQIH-XBXBPLPCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.6715
PSA	113.96
MR	114.46
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.50567
PM7_Total_Energy_ev	-5347.81055
PM7_Electronic_Energy_ev	-46538.02454
PM7_Dipole_Debye	7.78398
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.809
PM7_LUMO_Energy_ev	-1.021
PM7_COSMO_Area_square_ang	423.11
PM7_COSMO_Volue_cubic_ang	527.25
PM7_Electron_Affinity_ev	1.021
PM7_Ionization_Energy_ev	8.809
PM7_Energy_Gap_ev	7.788
PM7_Global_Hardness_ev	3.894
PM7_Global_Softness_ev	0.25680534155110424
PM7_Chemical_Potential_ev	-4.915
PM7_Electronigativity_ev	4.915
PM7_Back_Donation_Energy_ev	-0.9735
PM7_Electrophilicity_ev	3.1018522085259375
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[3-(2-naphthyloxy)propanoylamino]pentanamide
SMILES	c1ccc2cc(ccc2c1)OCCC(=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)CCOc1ccc2c(c1)cccc2)C
InChI	1/C23H28N2O6/c1-14(2)11-18(22(28)25-19-13-21(27)31-23(19)29)24-20(26)9-10-30-17-8-7-15-5-3-4-6-16(15)12-17/h3-8,12,14,18-19,23,29H,9-11,13H2,1-2H3,(H,24,26)(H,25,28)/f/h24-25H
InChI_3D	1S/C23H28N2O6/c1-14(2)11-18(22(28)25-19-13-21(27)31-23(19)29)24-20(26)9-10-30-17-8-7-15-5-3-4-6-16(15)12-17/h3-8,12,14,18-19,23,29H,9-11,13H2,1-2H3,(H,24,26)(H,25,28)/t18-,19-,23-/m0/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,6,19,21,20,7,14,23,8,9,10,22,15,12,11,13,16,25,24,27,26,28,30,31,29/E:(1,2)/F:m/E:m/rA:59cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;;d3s5;d4s7s8;s6d7;;;;s11;s14;s15;;;s12;;s19;s13s20;s17s18s20;s13s15;s12s22;d11;d12;d13;s11s16;s16;s10s21;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s30;/rC:.1676,-8.6892,0;.8416,-7.9428,0;-.8102,-8.4771,0;.5377,-6.9842,0;-2.0994,-7.3147,0;-2.4101,-6.359,0;-.7496,-5.8235,0;-1.1217,-7.5252,0;-.4468,-6.7796,0;-1.7352,-5.6134,0;-.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;-.702,-3.1778,0;2.3585,-2.5734,0;-1.3723,-3.9198,0;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;-2.0426,-4.6619,0;.3208,-9.1652,0;1.3302,-8.0488,0;-1.1451,-8.8484,0;.8727,-6.6131,0;-2.4344,-7.6858,0;-2.899,-6.2545,0;-.4136,-5.4533,0;.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;-1.073,-2.8426,0;-.331,-3.5129,0;2.0234,-2.9445,0;2.6937,-2.2024,0;-1.7434,-3.5847,0;-1.0013,-4.255,0;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	CHEMBL100802_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100802_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100802_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100802_s0.sdf