CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100643_s0 (688)

Formula C₂₅H₃₀N₂O₈

MW 486.52

InChIKey CLKQXEGDLZQTME-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.5148

PSA 151.26

MR 125.846

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -316.9601

PM7_Total_Energy_ev -6211.46025

PM7_Electronic_Energy_ev -59302.39409

PM7_Dipole_Debye 4.26945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -1.118

PM7_COSMO_Area_square_ang 453.81

PM7_COSMO_Volue_cubic_ang 593.85

PM7_Electron_Affinity_ev 1.118

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 7.837

PM7_Global_Hardness_ev 3.9185

PM7_Global_Softness_ev 0.2551996937603675

PM7_Chemical_Potential_ev -5.0365

PM7_Electronigativity_ev 5.0365

PM7_Back_Donation_Energy_ev -0.979625

PM7_Electrophilicity_ev 3.236740111011867

OPENEYE_Name (4~{R})-5-[[(1~{S})-1-[[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]carbamoyl]-3-methyl-butyl]amino]-4-(1-naphthyloxy)-5-oxo-pentanoic acid

SMILES c1ccc2c(c1)cccc2OC(C(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C)CCC(=O)O

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)[C@H](Oc1cccc2c1cccc2)CCC(=O)O)C

InChI 1/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/f/h26-28H

InChI_3D 1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17-,18-,20+,25-/m0/s1

AuxInfo 1/1/N:18,19,1,2,3,4,6,5,7,21,20,22,15,25,8,9,23,16,10,24,14,11,12,13,17,27,26,31,33,28,29,30,34,35,32/E:(1,2)(28,29)/F:18,19,1,2,3,4,6,5,7,21,20,22,15,25,8,9,23,16,10,24,14,11,12,13,17,27,26,33,31,28,29,30,34,35,32/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;;s11;s15;s16;;;s14;s20;;s12s22;s13s21;s18s19s22;s12s16;s13s23;d11;d12;d13;d14;s11s17;s14;s17;s10s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s33;s34;/rC:-3.0809,-7.105,0;-3.3876,-6.1472,0;.2277,-6.0432,0;-2.1026,-7.3144,0;-2.7159,-5.3989,0;-.449,-6.7861,0;-.0802,-5.0858,0;-1.4266,-6.5752,0;-1.7345,-5.6178,0;-1.0648,-4.8714,0;-.3065,.9518,0;2.2868,-1.161,0;-.0317,-2.4357,0;-2.9282,-1.1668,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-2.1861,-1.8371,0;-1.4441,-2.5074,0;2.3585,-2.5734,0;1.6165,-1.9031,0;-.702,-3.1778,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.2577,1.2604,0;3.2646,-1.3705,0;-.3392,-1.4841,0;-3.8797,-1.4743,0;.5008,1.5426,0;-2.7187,-.189,0;1.8142,1.8173,0;-1.3723,-3.9198,0;-3.4166,-7.4756,0;-3.8766,-6.0425,0;.7163,-6.1494,0;-1.9503,-7.7906,0;-2.8684,-4.9227,0;-.2966,-7.2623,0;.2558,-4.7156,0;.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;-2.5213,-2.2081,0;-1.851,-1.4661,0;-1.7792,-2.8785,0;-1.1089,-2.1364,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;-.331,-3.5129,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;-3.0897,.1462,0;1.5647,2.2506,0;

Duplicates CHEMBL100643_s0;CHEMBL101545_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100643_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100643_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100643_s0.sdf

Formula	C₂₅H₃₀N₂O₈
MW	486.52
InChIKey	CLKQXEGDLZQTME-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.5148
PSA	151.26
MR	125.846
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-316.9601
PM7_Total_Energy_ev	-6211.46025
PM7_Electronic_Energy_ev	-59302.39409
PM7_Dipole_Debye	4.26945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-1.118
PM7_COSMO_Area_square_ang	453.81
PM7_COSMO_Volue_cubic_ang	593.85
PM7_Electron_Affinity_ev	1.118
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	7.837
PM7_Global_Hardness_ev	3.9185
PM7_Global_Softness_ev	0.2551996937603675
PM7_Chemical_Potential_ev	-5.0365
PM7_Electronigativity_ev	5.0365
PM7_Back_Donation_Energy_ev	-0.979625
PM7_Electrophilicity_ev	3.236740111011867
OPENEYE_Name	(4~{R})-5-[[(1~{S})-1-[[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]carbamoyl]-3-methyl-butyl]amino]-4-(1-naphthyloxy)-5-oxo-pentanoic acid
SMILES	c1ccc2c(c1)cccc2OC(C(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C)CCC(=O)O
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)[C@H](Oc1cccc2c1cccc2)CCC(=O)O)C
InChI	1/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/f/h26-28H
InChI_3D	1S/C25H30N2O8/c1-14(2)12-17(23(31)27-18-13-22(30)35-25(18)33)26-24(32)20(10-11-21(28)29)34-19-9-5-7-15-6-3-4-8-16(15)19/h3-9,14,17-18,20,25,33H,10-13H2,1-2H3,(H,26,32)(H,27,31)(H,28,29)/t17-,18-,20+,25-/m0/s1
AuxInfo	1/1/N:18,19,1,2,3,4,6,5,7,21,20,22,15,25,8,9,23,16,10,24,14,11,12,13,17,27,26,31,33,28,29,30,34,35,32/E:(1,2)(28,29)/F:18,19,1,2,3,4,6,5,7,21,20,22,15,25,8,9,23,16,10,24,14,11,12,13,17,27,26,33,31,28,29,30,34,35,32/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;s3;d4s6;d5s8;d7s9;;;;;s11;s15;s16;;;s14;s20;;s12s22;s13s21;s18s19s22;s12s16;s13s23;d11;d12;d13;d14;s11s17;s14;s17;s10s24;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s27;s33;s34;/rC:-3.0809,-7.105,0;-3.3876,-6.1472,0;.2277,-6.0432,0;-2.1026,-7.3144,0;-2.7159,-5.3989,0;-.449,-6.7861,0;-.0802,-5.0858,0;-1.4266,-6.5752,0;-1.7345,-5.6178,0;-1.0648,-4.8714,0;-.3065,.9518,0;2.2868,-1.161,0;-.0317,-2.4357,0;-2.9282,-1.1668,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-2.1861,-1.8371,0;-1.4441,-2.5074,0;2.3585,-2.5734,0;1.6165,-1.9031,0;-.702,-3.1778,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.2577,1.2604,0;3.2646,-1.3705,0;-.3392,-1.4841,0;-3.8797,-1.4743,0;.5008,1.5426,0;-2.7187,-.189,0;1.8142,1.8173,0;-1.3723,-3.9198,0;-3.4166,-7.4756,0;-3.8766,-6.0425,0;.7163,-6.1494,0;-1.9503,-7.7906,0;-2.8684,-4.9227,0;-.2966,-7.2623,0;.2558,-4.7156,0;.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;-2.5213,-2.2081,0;-1.851,-1.4661,0;-1.7792,-2.8785,0;-1.1089,-2.1364,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;-.331,-3.5129,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;-3.0897,.1462,0;1.5647,2.2506,0;
Duplicates	CHEMBL100643_s0;CHEMBL101545_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100643_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100643_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100643_s0.sdf