CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184075 (98815)

Formula C₂₆H₃₉N₃O₇

MW 505.61

InChIKey YQKMRGLFGXKLJC-BIHGAMHLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 75

Rotat_Bonds 19

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 10

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.49

logP 2.755

PSA 154.06

MR 136.122

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -320.21432

PM7_Total_Energy_ev -6347.76026

PM7_Electronic_Energy_ev -60671.86067

PM7_Dipole_Debye 3.51233

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.272

PM7_LUMO_Energy_ev -0.455

PM7_COSMO_Area_square_ang 533.83

PM7_COSMO_Volue_cubic_ang 642.81

PM7_Electron_Affinity_ev 0.455

PM7_Ionization_Energy_ev 9.272

PM7_Energy_Gap_ev 8.817

PM7_Global_Hardness_ev 4.4085

PM7_Global_Softness_ev 0.22683452421458547

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -1.102125

PM7_Electrophilicity_ev 2.6827302086877625

OPENEYE_Name ethyl (~{E},4~{S})-4-[[(2~{S})-3-hydroxy-2-[[(2~{S})-2-[(3-hydroxy-2-methyl-benzoyl)amino]-3-methyl-butanoyl]amino]propanoyl]amino]-6-methyl-hept-2-enoate

SMILES c1cc(c(c(c1)O)C)C(=O)NC(C(=O)NC(C(=O)NC(C=CC(=O)OCC)CC(C)C)CO)C(C)C

Canonical_SMILES CCOC(=O)/C=C/[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)c1cccc(c1C)O)CO)CC(C)C

InChI 1/C26H39N3O7/c1-7-36-22(32)12-11-18(13-15(2)3)27-25(34)20(14-30)28-26(35)23(16(4)5)29-24(33)19-9-8-10-21(31)17(19)6/h8-12,15-16,18,20,23,30-31H,7,13-14H2,1-6H3,(H,27,34)(H,28,35)(H,29,33)/f/h27-29H

InChI_3D 1S/C26H39N3O7/c1-7-36-22(32)12-11-18(13-15(2)3)27-25(34)20(14-30)28-26(35)23(16(4)5)29-24(33)19-9-8-10-21(31)17(19)6/h8-12,15-16,18,20,23,30-31H,7,13-14H2,1-6H3,(H,27,34)(H,28,35)(H,29,33)/b12-11+/t18-,20+,23+/m1/s1

AuxInfo 1/1/N:14,15,16,17,18,13,20,1,2,3,8,7,19,21,25,26,5,22,4,23,6,10,24,9,11,12,28,29,27,35,34,31,30,32,33,36/E:(2,3)(4,5)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;w7;s4;s7;;;s5;;;;;;;s14;;s8s19;s11s21;s12;s15s16s19;s17s18s24;s9s24;s11s22;s12s23;d9;d10;d11;d12;s6;s21;s10s20;s1;s2;s3;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s34;s35;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;6.095,-2.6441,0;5.095,-2.6426,0;1.7328,-.0038,0;6.5937,-3.5108,0;3.7299,-2.0067,0;3.0979,-.6397,0;2.3856,2.3732,0;7.09,-6.1096,0;2.7259,-4.7373,0;3.09,-6.1038,0;1.2301,-1.8691,0;1.5941,-3.2356,0;4.0925,-4.3732,0;6.5912,-5.2429,0;5.4634,-1.0092,0;4.5937,-3.5079,0;4.5966,-1.5079,0;2.5966,-1.505,0;3.5912,-5.2385,0;2.0954,-2.3703,0;1.7313,-1.0038,0;3.7284,-3.0067,0;4.0979,-.6412,0;2.5995,.495,0;7.5937,-3.5123,0;2.8646,-1.5054,0;2.5992,.227,0;0,3.0104,0;6.3301,-.5104,0;6.0925,-4.3761,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;6.3456,-2.2114,0;4.8456,-2.2092,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;7.5234,-5.8602,0;6.6566,-6.359,0;7.3393,-6.543,0;2.9766,-4.3046,0;2.4753,-5.1699,0;2.2933,-4.4866,0;2.6573,-5.8532,0;3.5226,-6.3544,0;2.8394,-6.5365,0;.9795,-2.3017,0;1.4807,-1.4364,0;.7974,-1.6184,0;1.1615,-2.985,0;1.3435,-3.6683,0;2.0268,-3.4862,0;3.6598,-4.1226,0;4.5251,-4.6238,0;6.1579,-5.4922,0;7.0246,-4.9935,0;5.214,-.5758,0;5.7128,-1.4425,0;5.0264,-3.7585,0;4.846,-1.9413,0;3.0293,-1.7556,0;4.0239,-5.4891,0;2.528,-2.6209,0;1.298,-1.2531,0;3.2951,-3.256,0;4.3485,-.2085,0;-.433,3.2604,0;6.3309,-.0104,0;

Duplicates ChEBI184075

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184075.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184075.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184075.sdf

Formula	C₂₆H₃₉N₃O₇
MW	505.61
InChIKey	YQKMRGLFGXKLJC-BIHGAMHLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	75
Rotat_Bonds	19
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	10
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.49
logP	2.755
PSA	154.06
MR	136.122
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-320.21432
PM7_Total_Energy_ev	-6347.76026
PM7_Electronic_Energy_ev	-60671.86067
PM7_Dipole_Debye	3.51233
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.272
PM7_LUMO_Energy_ev	-0.455
PM7_COSMO_Area_square_ang	533.83
PM7_COSMO_Volue_cubic_ang	642.81
PM7_Electron_Affinity_ev	0.455
PM7_Ionization_Energy_ev	9.272
PM7_Energy_Gap_ev	8.817
PM7_Global_Hardness_ev	4.4085
PM7_Global_Softness_ev	0.22683452421458547
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-1.102125
PM7_Electrophilicity_ev	2.6827302086877625
OPENEYE_Name	ethyl (~{E},4~{S})-4-[[(2~{S})-3-hydroxy-2-[[(2~{S})-2-[(3-hydroxy-2-methyl-benzoyl)amino]-3-methyl-butanoyl]amino]propanoyl]amino]-6-methyl-hept-2-enoate
SMILES	c1cc(c(c(c1)O)C)C(=O)NC(C(=O)NC(C(=O)NC(C=CC(=O)OCC)CC(C)C)CO)C(C)C
Canonical_SMILES	CCOC(=O)/C=C/[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)c1cccc(c1C)O)CO)CC(C)C
InChI	1/C26H39N3O7/c1-7-36-22(32)12-11-18(13-15(2)3)27-25(34)20(14-30)28-26(35)23(16(4)5)29-24(33)19-9-8-10-21(31)17(19)6/h8-12,15-16,18,20,23,30-31H,7,13-14H2,1-6H3,(H,27,34)(H,28,35)(H,29,33)/f/h27-29H
InChI_3D	1S/C26H39N3O7/c1-7-36-22(32)12-11-18(13-15(2)3)27-25(34)20(14-30)28-26(35)23(16(4)5)29-24(33)19-9-8-10-21(31)17(19)6/h8-12,15-16,18,20,23,30-31H,7,13-14H2,1-6H3,(H,27,34)(H,28,35)(H,29,33)/b12-11+/t18-,20+,23+/m1/s1
AuxInfo	1/1/N:14,15,16,17,18,13,20,1,2,3,8,7,19,21,25,26,5,22,4,23,6,10,24,9,11,12,28,29,27,35,34,31,30,32,33,36/E:(2,3)(4,5)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;d3s5;;w7;s4;s7;;;s5;;;;;;;s14;;s8s19;s11s21;s12;s15s16s19;s17s18s24;s9s24;s11s22;s12s23;d9;d10;d11;d12;s6;s21;s10s20;s1;s2;s3;s7;s8;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;s28;s29;s34;s35;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;6.095,-2.6441,0;5.095,-2.6426,0;1.7328,-.0038,0;6.5937,-3.5108,0;3.7299,-2.0067,0;3.0979,-.6397,0;2.3856,2.3732,0;7.09,-6.1096,0;2.7259,-4.7373,0;3.09,-6.1038,0;1.2301,-1.8691,0;1.5941,-3.2356,0;4.0925,-4.3732,0;6.5912,-5.2429,0;5.4634,-1.0092,0;4.5937,-3.5079,0;4.5966,-1.5079,0;2.5966,-1.505,0;3.5912,-5.2385,0;2.0954,-2.3703,0;1.7313,-1.0038,0;3.7284,-3.0067,0;4.0979,-.6412,0;2.5995,.495,0;7.5937,-3.5123,0;2.8646,-1.5054,0;2.5992,.227,0;0,3.0104,0;6.3301,-.5104,0;6.0925,-4.3761,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;6.3456,-2.2114,0;4.8456,-2.2092,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;7.5234,-5.8602,0;6.6566,-6.359,0;7.3393,-6.543,0;2.9766,-4.3046,0;2.4753,-5.1699,0;2.2933,-4.4866,0;2.6573,-5.8532,0;3.5226,-6.3544,0;2.8394,-6.5365,0;.9795,-2.3017,0;1.4807,-1.4364,0;.7974,-1.6184,0;1.1615,-2.985,0;1.3435,-3.6683,0;2.0268,-3.4862,0;3.6598,-4.1226,0;4.5251,-4.6238,0;6.1579,-5.4922,0;7.0246,-4.9935,0;5.214,-.5758,0;5.7128,-1.4425,0;5.0264,-3.7585,0;4.846,-1.9413,0;3.0293,-1.7556,0;4.0239,-5.4891,0;2.528,-2.6209,0;1.298,-1.2531,0;3.2951,-3.256,0;4.3485,-.2085,0;-.433,3.2604,0;6.3309,-.0104,0;
Duplicates	ChEBI184075
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184075.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184075.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184075.sdf