CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190776 (2533034)

Formula C₂₅H₃₄N₂O₉

MW 506.55

InChIKey JFLKVAOGXZTMRU-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 71

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 11

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.02

logP 3.554

PSA 157.33

MR 130.009

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.5721

PM7_Total_Energy_ev -6561.76504

PM7_Electronic_Energy_ev -60208.39558

PM7_Dipole_Debye 6.12814

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 513.79

PM7_COSMO_Volue_cubic_ang 605.09

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 9

PM7_Energy_Gap_ev 8.125

PM7_Global_Hardness_ev 4.0625

PM7_Global_Softness_ev 0.24615384615384617

PM7_Chemical_Potential_ev -4.9375

PM7_Electronigativity_ev 4.9375

PM7_Back_Donation_Energy_ev -1.015625

PM7_Electrophilicity_ev 3.0004807692307693

OPENEYE_Name [(2~{R},3~{S},6~{S},7~{R},8~{R})-3-[(3-formamido-2-hydroxy-benzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate

SMILES c1cc(c(c(c1)NC=O)O)C(=O)NC2C(=O)OC(C(C(C(=O)OC2C)CCCCCC)OC(=O)C)C

Canonical_SMILES CCCCCC[C@H]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)C)C)NC(=O)c1cccc(c1O)NC=O

InChI 1/C25H34N2O9/c1-5-6-7-8-10-18-22(36-16(4)29)15(3)35-25(33)20(14(2)34-24(18)32)27-23(31)17-11-9-12-19(21(17)30)26-13-28/h9,11-15,18,20,22,30H,5-8,10H2,1-4H3,(H,26,28)(H,27,31)/f/h26-27H

InChI_3D 1S/C25H34N2O9/c1-5-6-7-8-10-18-22(36-16(4)29)15(3)35-25(33)20(14(2)34-24(18)32)27-23(31)17-11-9-12-19(21(17)30)26-13-28/h9,11-15,18,20,22,30H,5-8,10H2,1-4H3,(H,26,28)(H,27,31)/t14-,15+,18-,20+,22+/m1/s1

AuxInfo 1/1/N:20,18,19,17,22,24,25,23,1,21,2,3,9,15,16,11,4,12,5,13,6,14,10,7,8,26,27,30,32,35,31,28,29,33,34,36/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s4;;s7;s8;s12;s13;s14;s11;s15;s16;;s12;s20;s21;s22;s23s24;s5s9;s10s13;d7;d8;d9;d10;d11;s7s15;s8s16;s6;s11s14;s1;s2;s3;s9;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s35;/rC:5.933,4.1851,0;5.1899,3.5159,0;6.8859,3.8817,0;5.4018,2.5333,0;7.0979,2.8991,0;6.3569,2.2199,0;;1.819,1.8116,0;8.7899,3.2693,0;4.6587,1.8641,0;-3.2345,1.9601,0;-.8674,.4975,0;2.4072,1.0021,0;-.8674,1.5025,0;1.819,.1925,0;0,2.01,0;-4.219,1.7846,0;3.3345,-.6825,0;.6443,2.7748,0;-3.5089,-3.864,0;-1.2076,-.4428,0;-2.5686,-4.2042,0;-1.5479,-1.3832,0;-2.2283,-3.2639,0;-1.8881,-2.3235,0;8.0507,2.5957,0;3.7077,2.1731,0;.0019,-1,0;2.128,2.7627,0;8.5762,4.2462,0;4.8667,.886,0;-2.8943,2.9005,0;.8672,.5018,0;.8674,1.5025,0;6.5677,1.2424,0;-2.5902,1.1953,0;5.8276,4.6739,0;4.7142,3.6697,0;7.256,4.2179,0;9.2663,3.1176,0;-1.3599,.5839,0;2.7788,.6675,0;-1.0402,1.9717,0;1.6156,-.2643,0;-.3221,2.3924,0;-4.3067,2.2768,0;-4.1312,1.2923,0;-4.7112,1.6968,0;3.5845,-.2495,0;3.7675,-.9325,0;3.0845,-1.1155,0;1.0267,2.4527,0;.2619,3.0969,0;.9664,3.1572,0;-3.679,-4.3341,0;-3.3388,-3.3938,0;-3.9791,-3.6939,0;-.7375,-.613,0;-1.6778,-.2727,0;-2.7387,-4.6744,0;-2.0984,-4.3743,0;-1.0777,-1.5533,0;-2.018,-1.2131,0;-2.6985,-3.0937,0;-1.7582,-3.434,0;-1.4179,-2.4936,0;-2.3583,-2.1534,0;8.1576,2.1073,0;3.6037,2.6622,0;6.1972,.9067,0;

Duplicates CHEMBL5190776

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190776.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190776.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190776.sdf

Formula	C₂₅H₃₄N₂O₉
MW	506.55
InChIKey	JFLKVAOGXZTMRU-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	71
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	11
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.02
logP	3.554
PSA	157.33
MR	130.009
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.5721
PM7_Total_Energy_ev	-6561.76504
PM7_Electronic_Energy_ev	-60208.39558
PM7_Dipole_Debye	6.12814
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	513.79
PM7_COSMO_Volue_cubic_ang	605.09
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	9
PM7_Energy_Gap_ev	8.125
PM7_Global_Hardness_ev	4.0625
PM7_Global_Softness_ev	0.24615384615384617
PM7_Chemical_Potential_ev	-4.9375
PM7_Electronigativity_ev	4.9375
PM7_Back_Donation_Energy_ev	-1.015625
PM7_Electrophilicity_ev	3.0004807692307693
OPENEYE_Name	[(2~{R},3~{S},6~{S},7~{R},8~{R})-3-[(3-formamido-2-hydroxy-benzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] acetate
SMILES	c1cc(c(c(c1)NC=O)O)C(=O)NC2C(=O)OC(C(C(C(=O)OC2C)CCCCCC)OC(=O)C)C
Canonical_SMILES	CCCCCC[C@H]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)C)C)NC(=O)c1cccc(c1O)NC=O
InChI	1/C25H34N2O9/c1-5-6-7-8-10-18-22(36-16(4)29)15(3)35-25(33)20(14(2)34-24(18)32)27-23(31)17-11-9-12-19(21(17)30)26-13-28/h9,11-15,18,20,22,30H,5-8,10H2,1-4H3,(H,26,28)(H,27,31)/f/h26-27H
InChI_3D	1S/C25H34N2O9/c1-5-6-7-8-10-18-22(36-16(4)29)15(3)35-25(33)20(14(2)34-24(18)32)27-23(31)17-11-9-12-19(21(17)30)26-13-28/h9,11-15,18,20,22,30H,5-8,10H2,1-4H3,(H,26,28)(H,27,31)/t14-,15+,18-,20+,22+/m1/s1
AuxInfo	1/1/N:20,18,19,17,22,24,25,23,1,21,2,3,9,15,16,11,4,12,5,13,6,14,10,7,8,26,27,30,32,35,31,28,29,33,34,36/F:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s4;;s7;s8;s12;s13;s14;s11;s15;s16;;s12;s20;s21;s22;s23s24;s5s9;s10s13;d7;d8;d9;d10;d11;s7s15;s8s16;s6;s11s14;s1;s2;s3;s9;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s35;/rC:5.933,4.1851,0;5.1899,3.5159,0;6.8859,3.8817,0;5.4018,2.5333,0;7.0979,2.8991,0;6.3569,2.2199,0;;1.819,1.8116,0;8.7899,3.2693,0;4.6587,1.8641,0;-3.2345,1.9601,0;-.8674,.4975,0;2.4072,1.0021,0;-.8674,1.5025,0;1.819,.1925,0;0,2.01,0;-4.219,1.7846,0;3.3345,-.6825,0;.6443,2.7748,0;-3.5089,-3.864,0;-1.2076,-.4428,0;-2.5686,-4.2042,0;-1.5479,-1.3832,0;-2.2283,-3.2639,0;-1.8881,-2.3235,0;8.0507,2.5957,0;3.7077,2.1731,0;.0019,-1,0;2.128,2.7627,0;8.5762,4.2462,0;4.8667,.886,0;-2.8943,2.9005,0;.8672,.5018,0;.8674,1.5025,0;6.5677,1.2424,0;-2.5902,1.1953,0;5.8276,4.6739,0;4.7142,3.6697,0;7.256,4.2179,0;9.2663,3.1176,0;-1.3599,.5839,0;2.7788,.6675,0;-1.0402,1.9717,0;1.6156,-.2643,0;-.3221,2.3924,0;-4.3067,2.2768,0;-4.1312,1.2923,0;-4.7112,1.6968,0;3.5845,-.2495,0;3.7675,-.9325,0;3.0845,-1.1155,0;1.0267,2.4527,0;.2619,3.0969,0;.9664,3.1572,0;-3.679,-4.3341,0;-3.3388,-3.3938,0;-3.9791,-3.6939,0;-.7375,-.613,0;-1.6778,-.2727,0;-2.7387,-4.6744,0;-2.0984,-4.3743,0;-1.0777,-1.5533,0;-2.018,-1.2131,0;-2.6985,-3.0937,0;-1.7582,-3.434,0;-1.4179,-2.4936,0;-2.3583,-2.1534,0;8.1576,2.1073,0;3.6037,2.6622,0;6.1972,.9067,0;
Duplicates	CHEMBL5190776
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190776.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190776.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190750-0005190999/CHEMBL5190776.sdf