CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183215_s0_p0 (98076)

Formula C₂₈H₃₄N₄O₁₁

MW 602.6

InChIKey QBLCUWAGTGRXAY-ZRNACJNZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 43

Number_Rings 2

Number_Bonds 78

Rotat_Bonds 25

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 15

HB_Donor 9

HB_Acceptor 11

OpenEye_HB_Donors 10

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 9

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP -5.53

logP 1.3519

PSA 265.68

MR 149.074

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -472.20938

PM7_Total_Energy_ev -7894.03571

PM7_Electronic_Energy_ev -82066.33124

PM7_Dipole_Debye 7.84818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.274

PM7_LUMO_Energy_ev -0.108

PM7_COSMO_Area_square_ang 509.88

PM7_COSMO_Volue_cubic_ang 714.45

PM7_Electron_Affinity_ev 0.108

PM7_Ionization_Energy_ev 9.274

PM7_Energy_Gap_ev 9.166

PM7_Global_Hardness_ev 4.583

PM7_Global_Softness_ev 0.2181976871045167

PM7_Chemical_Potential_ev -4.691

PM7_Electronigativity_ev 4.691

PM7_Back_Donation_Energy_ev -1.14575

PM7_Electrophilicity_ev 2.4007725289111934

OPENEYE_Name (4~{S})-4-amino-5-[[(1~{S})-3-carboxy-1-[[(1~{S})-2-[[(1~{S})-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]propyl]amino]-5-oxo-pentanoic acid

SMILES c1cc(ccc1CC(C(=O)NC(C(=O)O)Cc2ccc(cc2)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)N)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)N

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)/f/h30-32,35,37,42H

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)/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:1,2,3,4,5,6,7,8,23,24,21,22,19,20,9,10,11,12,25,26,27,28,16,17,13,14,15,18,29,30,31,32,39,40,41,36,42,37,33,34,35,43,38/E:(1,2)(3,4)(5,6)(7,8)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;s42;s43;/rC:-.8675,.4975,0;.8675,.4975,0;5.9975,-.0165,0;5.9975,-1.7515,0;-.8675,1.5027,0;.8675,1.5027,0;7.0027,-.0165,0;7.0027,-1.7515,0;;5.5,-.884,0;0,2.0104,0;7.5104,-.884,0;1,-5.75,0;.134,-3.25,0;2,-1.75,0;1,-9.75,0;-2.866,-4.25,0;3.5,.116,0;0,-1.75,0;4.5,-.884,0;1,-8.75,0;-1.866,-4.25,0;1,-7.75,0;-.866,-4.25,0;1,-6.75,0;.134,-4.25,0;1,-1.75,0;3.5,-.884,0;2,-6.75,0;.134,-5.25,0;1,-2.75,0;2.5,-.884,0;1.866,-5.25,0;-.7321,-2.75,0;2.5,-2.616,0;.134,-10.25,0;-3.366,-5.116,0;4.366,.616,0;0,3.0104,0;8.5104,-.884,0;1.866,-10.25,0;-3.366,-3.384,0;2.634,.616,0;-1.3001,.2469,0;1.3001,.2469,0;5.7469,.4162,0;5.7469,-2.1841,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2514,.4173,0;7.2514,-2.1852,0;0,-2.25,0;-.5,-1.75,0;4.5,-1.384,0;4.5,-.384,0;.5,-8.75,0;1.5,-8.75,0;-1.866,-4.75,0;-1.866,-3.75,0;.5,-7.75,0;1.5,-7.75,0;-.866,-4.75,0;-.866,-3.75,0;.5,-6.75,0;.634,-4.25,0;1,-1.25,0;3.5,-1.384,0;2.25,-6.317,0;2.25,-7.183,0;-.299,-5.5,0;1.433,-3,0;2.25,-.451,0;-.433,3.2604,0;8.7604,-.451,0;1.866,-10.75,0;-3.866,-3.384,0;2.634,1.116,0;

Duplicates ChEBI183215_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183215_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183215_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183215_s0_p0.sdf

Formula	C₂₈H₃₄N₄O₁₁
MW	602.6
InChIKey	QBLCUWAGTGRXAY-ZRNACJNZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	43
Number_Rings	2
Number_Bonds	78
Rotat_Bonds	25
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	15
HB_Donor	9
HB_Acceptor	11
OpenEye_HB_Donors	10
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	9
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	-5.53
logP	1.3519
PSA	265.68
MR	149.074
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-472.20938
PM7_Total_Energy_ev	-7894.03571
PM7_Electronic_Energy_ev	-82066.33124
PM7_Dipole_Debye	7.84818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.274
PM7_LUMO_Energy_ev	-0.108
PM7_COSMO_Area_square_ang	509.88
PM7_COSMO_Volue_cubic_ang	714.45
PM7_Electron_Affinity_ev	0.108
PM7_Ionization_Energy_ev	9.274
PM7_Energy_Gap_ev	9.166
PM7_Global_Hardness_ev	4.583
PM7_Global_Softness_ev	0.2181976871045167
PM7_Chemical_Potential_ev	-4.691
PM7_Electronigativity_ev	4.691
PM7_Back_Donation_Energy_ev	-1.14575
PM7_Electrophilicity_ev	2.4007725289111934
OPENEYE_Name	(4~{S})-4-amino-5-[[(1~{S})-3-carboxy-1-[[(1~{S})-2-[[(1~{S})-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]carbamoyl]propyl]amino]-5-oxo-pentanoic acid
SMILES	c1cc(ccc1CC(C(=O)NC(C(=O)O)Cc2ccc(cc2)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)N)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)N
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)/f/h30-32,35,37,42H
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)/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:1,2,3,4,5,6,7,8,23,24,21,22,19,20,9,10,11,12,25,26,27,28,16,17,13,14,15,18,29,30,31,32,39,40,41,36,42,37,33,34,35,43,38/E:(1,2)(3,4)(5,6)(7,8)/rA:77cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s41;s42;s43;/rC:-.8675,.4975,0;.8675,.4975,0;5.9975,-.0165,0;5.9975,-1.7515,0;-.8675,1.5027,0;.8675,1.5027,0;7.0027,-.0165,0;7.0027,-1.7515,0;;5.5,-.884,0;0,2.0104,0;7.5104,-.884,0;1,-5.75,0;.134,-3.25,0;2,-1.75,0;1,-9.75,0;-2.866,-4.25,0;3.5,.116,0;0,-1.75,0;4.5,-.884,0;1,-8.75,0;-1.866,-4.25,0;1,-7.75,0;-.866,-4.25,0;1,-6.75,0;.134,-4.25,0;1,-1.75,0;3.5,-.884,0;2,-6.75,0;.134,-5.25,0;1,-2.75,0;2.5,-.884,0;1.866,-5.25,0;-.7321,-2.75,0;2.5,-2.616,0;.134,-10.25,0;-3.366,-5.116,0;4.366,.616,0;0,3.0104,0;8.5104,-.884,0;1.866,-10.25,0;-3.366,-3.384,0;2.634,.616,0;-1.3001,.2469,0;1.3001,.2469,0;5.7469,.4162,0;5.7469,-2.1841,0;-1.3012,1.7514,0;1.3012,1.7514,0;7.2514,.4173,0;7.2514,-2.1852,0;0,-2.25,0;-.5,-1.75,0;4.5,-1.384,0;4.5,-.384,0;.5,-8.75,0;1.5,-8.75,0;-1.866,-4.75,0;-1.866,-3.75,0;.5,-7.75,0;1.5,-7.75,0;-.866,-4.75,0;-.866,-3.75,0;.5,-6.75,0;.634,-4.25,0;1,-1.25,0;3.5,-1.384,0;2.25,-6.317,0;2.25,-7.183,0;-.299,-5.5,0;1.433,-3,0;2.25,-.451,0;-.433,3.2604,0;8.7604,-.451,0;1.866,-10.75,0;-3.866,-3.384,0;2.634,1.116,0;
Duplicates	ChEBI183215_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183215_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183215_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183215_s0_p0.sdf