CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183215_s0_p7 (98077)

Formula C₂₈H₃₂N₄O₁₁

MW 600.58

InChIKey QBLCUWAGTGRXAY-CQCAAHEFNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 78

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 79

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -3.39

logP -0.0652

PSA 267.3

MR 150.332

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -533.16744

PM7_Total_Energy_ev -7869.86555

PM7_Electronic_Energy_ev -81691.66973

PM7_Dipole_Debye 11.19511

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.844

PM7_LUMO_Energy_ev 4.125

PM7_COSMO_Area_square_ang 497.65

PM7_COSMO_Volue_cubic_ang 698.07

PM7_Electron_Affinity_ev -4.125

PM7_Ionization_Energy_ev 3.844

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev 0.1405

PM7_Electronigativity_ev -0.1405

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 0.002477130129250847

OPENEYE_Name (4~{S})-4-azaniumyl-5-[[(1~{S})-3-carboxylato-1-[[(1~{S})-2-[[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]propyl]amino]-5-oxo-pentanoate

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)[O-])Cc2ccc(cc2)O)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])[NH3+])O

Canonical_SMILES OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)NC(=O)[C@H](CCC(=O)O)[NH3+]

InChI 1/C28H34N4O11/c29-19(9-11-23(35)36)25(39)30-20(10-12-24(37)38)26(40)31-21(13-15-1-5-17(33)6-2-15)27(41)32-22(28(42)43)14-16-3-7-18(34)8-4-16/h1-8,19-22,33-34H,9-14,29H2,(H,30,39)(H,31,40)(H,32,41)(H,35,36)(H,37,38)(H,42,43)/p-2/fC28H32N4O11/h29-32H/q-2

InChI_3D 1S/C28H34N4O11/c29-19(9-11-23(35)36)25(39)30-20(10-12-24(37)38)26(40)31-21(13-15-1-5-17(33)6-2-15)27(41)32-22(28(42)43)14-16-3-7-18(34)8-4-16/h1-8,19-22,33-34H,9-14,29H2,(H,30,39)(H,31,40)(H,32,41)(H,35,36)(H,37,38)(H,42,43)/p+1/t19-,20-,21-,22-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,23,24,21,22,19,20,9,10,11,12,25,26,27,28,16,17,13,14,15,18,29,30,31,32,39,40,36,41,37,42,33,34,35,38,43/E:(1,2)(3,4)(5,6)(7,8)(35,36)(37,38)(42,43)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOOO-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;s9;s10;s16;s17;s21;s22;s13s23;s14s24;s15s19;s18s20;s25;s13s26;s14s27;s15s28;d13;d14;d15;d16;d17;d18;s11;s12;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s31;s32;s39;s40;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-4.9975,-3.7335,0;-4.9975,-1.9985,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0027,-3.7335,0;-6.0027,-1.9985,0;;-4.5,-2.866,0;0,2.0104,0;-6.5104,-2.866,0;0,-6,0;.866,-3.5,0;-1,-2,0;-3,-7,0;3.866,-4.5,0;-2.5,-3.866,0;0,-1,0;-3.5,-2.866,0;-2,-7,0;2.866,-4.5,0;-1,-7,0;1.866,-4.5,0;0,-7,0;.866,-4.5,0;0,-2,0;-2.5,-2.866,0;1,-7,0;.866,-5.5,0;0,-3,0;-1.5,-2.866,0;-.866,-5.5,0;1.7321,-3,0;-1.5,-1.134,0;-3.5,-7.866,0;4.366,-5.366,0;-3.366,-4.366,0;0,3.0104,0;-7.5104,-2.866,0;-3.5,-6.134,0;4.366,-3.634,0;-1.634,-4.366,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7469,-4.1662,0;-4.7469,-1.5659,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2514,-4.1673,0;-6.2514,-1.5648,0;.5,-1,0;-.5,-1,0;-3.5,-2.366,0;-3.5,-3.366,0;-2,-7.5,0;-2,-6.5,0;2.866,-5,0;2.866,-4,0;-1,-7.5,0;-1,-6.5,0;1.866,-5,0;1.866,-4,0;0,-7.5,0;.366,-4.5,0;.5,-2,0;-2.5,-2.366,0;1,-7.5,0;1,-6.5,0;1.299,-5.75,0;-.433,-3.25,0;-1.25,-3.299,0;-.433,3.2604,0;-7.7604,-3.299,0;1.5,-7,0;

Duplicates ChEBI183215_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183215_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183215_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183215_s0_p7.sdf

Formula	C₂₈H₃₂N₄O₁₁
MW	600.58
InChIKey	QBLCUWAGTGRXAY-CQCAAHEFNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	78
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	79
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-3.39
logP	-0.0652
PSA	267.3
MR	150.332
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-533.16744
PM7_Total_Energy_ev	-7869.86555
PM7_Electronic_Energy_ev	-81691.66973
PM7_Dipole_Debye	11.19511
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.844
PM7_LUMO_Energy_ev	4.125
PM7_COSMO_Area_square_ang	497.65
PM7_COSMO_Volue_cubic_ang	698.07
PM7_Electron_Affinity_ev	-4.125
PM7_Ionization_Energy_ev	3.844
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	0.1405
PM7_Electronigativity_ev	-0.1405
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	0.002477130129250847
OPENEYE_Name	(4~{S})-4-azaniumyl-5-[[(1~{S})-3-carboxylato-1-[[(1~{S})-2-[[(1~{S})-1-carboxylato-2-(4-hydroxyphenyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]propyl]amino]-5-oxo-pentanoate
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)[O-])Cc2ccc(cc2)O)NC(=O)C(CCC(=O)[O-])NC(=O)C(CCC(=O)[O-])[NH3+])O
Canonical_SMILES	OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)O)Cc1ccc(cc1)O)NC(=O)[C@H](CCC(=O)O)[NH3+]
InChI	1/C28H34N4O11/c29-19(9-11-23(35)36)25(39)30-20(10-12-24(37)38)26(40)31-21(13-15-1-5-17(33)6-2-15)27(41)32-22(28(42)43)14-16-3-7-18(34)8-4-16/h1-8,19-22,33-34H,9-14,29H2,(H,30,39)(H,31,40)(H,32,41)(H,35,36)(H,37,38)(H,42,43)/p-2/fC28H32N4O11/h29-32H/q-2
InChI_3D	1S/C28H34N4O11/c29-19(9-11-23(35)36)25(39)30-20(10-12-24(37)38)26(40)31-21(13-15-1-5-17(33)6-2-15)27(41)32-22(28(42)43)14-16-3-7-18(34)8-4-16/h1-8,19-22,33-34H,9-14,29H2,(H,30,39)(H,31,40)(H,32,41)(H,35,36)(H,37,38)(H,42,43)/p+1/t19-,20-,21-,22-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,23,24,21,22,19,20,9,10,11,12,25,26,27,28,16,17,13,14,15,18,29,30,31,32,39,40,36,41,37,42,33,34,35,38,43/E:(1,2)(3,4)(5,6)(7,8)(35,36)(37,38)(42,43)/F:m/E:m/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNOOOOOOOOO-O-O-HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;s9;s10;s16;s17;s21;s22;s13s23;s14s24;s15s19;s18s20;s25;s13s26;s14s27;s15s28;d13;d14;d15;d16;d17;d18;s11;s12;s16;s17;s18;s1;s2;s3;s4;s5;s6;s7;s8;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s28;s29;s29;s30;s31;s32;s39;s40;s29;/rC:-.8675,.4975,0;.8675,.4975,0;-4.9975,-3.7335,0;-4.9975,-1.9985,0;-.8675,1.5027,0;.8675,1.5027,0;-6.0027,-3.7335,0;-6.0027,-1.9985,0;;-4.5,-2.866,0;0,2.0104,0;-6.5104,-2.866,0;0,-6,0;.866,-3.5,0;-1,-2,0;-3,-7,0;3.866,-4.5,0;-2.5,-3.866,0;0,-1,0;-3.5,-2.866,0;-2,-7,0;2.866,-4.5,0;-1,-7,0;1.866,-4.5,0;0,-7,0;.866,-4.5,0;0,-2,0;-2.5,-2.866,0;1,-7,0;.866,-5.5,0;0,-3,0;-1.5,-2.866,0;-.866,-5.5,0;1.7321,-3,0;-1.5,-1.134,0;-3.5,-7.866,0;4.366,-5.366,0;-3.366,-4.366,0;0,3.0104,0;-7.5104,-2.866,0;-3.5,-6.134,0;4.366,-3.634,0;-1.634,-4.366,0;-1.3001,.2469,0;1.3001,.2469,0;-4.7469,-4.1662,0;-4.7469,-1.5659,0;-1.3012,1.7514,0;1.3012,1.7514,0;-6.2514,-4.1673,0;-6.2514,-1.5648,0;.5,-1,0;-.5,-1,0;-3.5,-2.366,0;-3.5,-3.366,0;-2,-7.5,0;-2,-6.5,0;2.866,-5,0;2.866,-4,0;-1,-7.5,0;-1,-6.5,0;1.866,-5,0;1.866,-4,0;0,-7.5,0;.366,-4.5,0;.5,-2,0;-2.5,-2.366,0;1,-7.5,0;1,-6.5,0;1.299,-5.75,0;-.433,-3.25,0;-1.25,-3.299,0;-.433,3.2604,0;-7.7604,-3.299,0;1.5,-7,0;
Duplicates	ChEBI183215_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183215_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183215_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183215_s0_p7.sdf