CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189154_s0 (103406)

Formula C₂₁H₂₈N₂O₈

MW 436.46

InChIKey RQVHZRRXZBBXMY-PDJAEHLQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 60

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 5

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 1.66

logP 2.203

PSA 151.26

MR 110.658

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.08489

PM7_Total_Energy_ev -5693.18352

PM7_Electronic_Energy_ev -51118.23802

PM7_Dipole_Debye 5.30266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.294

PM7_LUMO_Energy_ev -0.706

PM7_COSMO_Area_square_ang 420.52

PM7_COSMO_Volue_cubic_ang 512.03

PM7_Electron_Affinity_ev 0.706

PM7_Ionization_Energy_ev 9.294

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -5

PM7_Electronigativity_ev 5

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 2.911038658593386

OPENEYE_Name ~{N}-[(2~{S},3~{S},6~{R},7~{S},8~{R})-8-butyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxy-benzamide

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

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

InChI 1/C21H28N2O8/c1-4-5-7-14-17(25)12(3)31-21(29)16(11(2)30-20(14)28)23-19(27)13-8-6-9-15(18(13)26)22-10-24/h6,8-12,14,16-17,25-26H,4-5,7H2,1-3H3,(H,22,24)(H,23,27)/f/h22-23H

InChI_3D 1S/C21H28N2O8/c1-4-5-7-14-17(25)12(3)31-21(29)16(11(2)30-20(14)28)23-19(27)13-8-6-9-15(18(13)26)22-10-24/h6,8-12,14,16-17,25-26H,4-5,7H2,1-3H3,(H,22,24)(H,23,27)/t11-,12+,14+,16-,17+/m0/s1

AuxInfo 1/1/N:18,16,17,20,21,1,19,2,3,9,14,15,4,11,5,12,13,6,10,7,8,22,23,26,31,30,27,24,25,28,29/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s4;s7;s8;s11;s12;s13;s14;s15;;s11;s18;s19s20;s5s9;s10s12;d7;d8;d9;d10;s7s14;s8s15;s6;s13;s1;s2;s3;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s30;s31;/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;-.8674,.4975,0;2.4072,1.0021,0;-.8674,1.5025,0;1.819,.1925,0;0,2.01,0;3.3345,-.6825,0;.6443,2.7748,0;-2.2283,-3.2639,0;-1.2076,-.4428,0;-1.8881,-2.3235,0;-1.5479,-1.3832,0;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;.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;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;-1.7582,-3.434,0;-2.6985,-3.0937,0;-2.3984,-3.734,0;-.7375,-.613,0;-1.6778,-.2727,0;-2.3583,-2.1534,0;-1.4179,-2.4936,0;-1.0777,-1.5533,0;-2.018,-1.2131,0;8.1576,2.1073,0;3.6037,2.6622,0;6.1972,.9067,0;-2.9124,1.5777,0;

Duplicates ChEBI189154_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189154_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189154_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189154_s0.sdf

Formula	C₂₁H₂₈N₂O₈
MW	436.46
InChIKey	RQVHZRRXZBBXMY-PDJAEHLQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	60
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	5
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	1.66
logP	2.203
PSA	151.26
MR	110.658
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.08489
PM7_Total_Energy_ev	-5693.18352
PM7_Electronic_Energy_ev	-51118.23802
PM7_Dipole_Debye	5.30266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.294
PM7_LUMO_Energy_ev	-0.706
PM7_COSMO_Area_square_ang	420.52
PM7_COSMO_Volue_cubic_ang	512.03
PM7_Electron_Affinity_ev	0.706
PM7_Ionization_Energy_ev	9.294
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-5
PM7_Electronigativity_ev	5
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	2.911038658593386
OPENEYE_Name	~{N}-[(2~{S},3~{S},6~{R},7~{S},8~{R})-8-butyl-7-hydroxy-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-3-formamido-2-hydroxy-benzamide
SMILES	c1cc(c(c(c1)NC=O)O)C(=O)NC2C(=O)OC(C(C(C(=O)OC2C)CCCC)O)C
Canonical_SMILES	CCCC[C@H]1C(=O)O[C@@H](C)[C@@H](C(=O)O[C@@H]([C@H]1O)C)NC(=O)c1cccc(c1O)NC=O
InChI	1/C21H28N2O8/c1-4-5-7-14-17(25)12(3)31-21(29)16(11(2)30-20(14)28)23-19(27)13-8-6-9-15(18(13)26)22-10-24/h6,8-12,14,16-17,25-26H,4-5,7H2,1-3H3,(H,22,24)(H,23,27)/f/h22-23H
InChI_3D	1S/C21H28N2O8/c1-4-5-7-14-17(25)12(3)31-21(29)16(11(2)30-20(14)28)23-19(27)13-8-6-9-15(18(13)26)22-10-24/h6,8-12,14,16-17,25-26H,4-5,7H2,1-3H3,(H,22,24)(H,23,27)/t11-,12+,14+,16-,17+/m0/s1
AuxInfo	1/1/N:18,16,17,20,21,1,19,2,3,9,14,15,4,11,5,12,13,6,10,7,8,22,23,26,31,30,27,24,25,28,29/F:m/rA:59cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;s4;s7;s8;s11;s12;s13;s14;s15;;s11;s18;s19s20;s5s9;s10s12;d7;d8;d9;d10;s7s14;s8s15;s6;s13;s1;s2;s3;s9;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s30;s31;/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;-.8674,.4975,0;2.4072,1.0021,0;-.8674,1.5025,0;1.819,.1925,0;0,2.01,0;3.3345,-.6825,0;.6443,2.7748,0;-2.2283,-3.2639,0;-1.2076,-.4428,0;-1.8881,-2.3235,0;-1.5479,-1.3832,0;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;.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;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;-1.7582,-3.434,0;-2.6985,-3.0937,0;-2.3984,-3.734,0;-.7375,-.613,0;-1.6778,-.2727,0;-2.3583,-2.1534,0;-1.4179,-2.4936,0;-1.0777,-1.5533,0;-2.018,-1.2131,0;8.1576,2.1073,0;3.6037,2.6622,0;6.1972,.9067,0;-2.9124,1.5777,0;
Duplicates	ChEBI189154_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189154_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189154_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189154_s0.sdf