CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18157 (6866)

Formula C₂₂H₃₆N₄O₁₃

MW 564.55

InChIKey KDHHWXGBNUCREU-IFXZXCFZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 0

Number_Bonds 74

Rotat_Bonds 29

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 17

HB_Donor 8

HB_Acceptor 13

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP -3.18

logP -0.6811

PSA 271.41

MR 128.038

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -547.44122

PM7_Total_Energy_ev -7772.6963

PM7_Electronic_Energy_ev -74954.42659

PM7_Dipole_Debye 12.20334

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.978

PM7_LUMO_Energy_ev -0.23

PM7_COSMO_Area_square_ang 525.32

PM7_COSMO_Volue_cubic_ang 677.09

PM7_Electron_Affinity_ev 0.23

PM7_Ionization_Energy_ev 8.978

PM7_Energy_Gap_ev 8.748

PM7_Global_Hardness_ev 4.374

PM7_Global_Softness_ev 0.22862368541380887

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -1.0935

PM7_Electrophilicity_ev 2.4230470964791953

OPENEYE_Name 4-[[(1~{S})-5-[acetyl(hydroxy)amino]-1-carboxy-pentyl]amino]-2-[2-[[(1~{S})-5-[acetyl(hydroxy)amino]-1-carboxy-pentyl]amino]-2-oxo-ethyl]-2-hydroxy-4-oxo-butanoic acid

SMILES C(=O)(C)N(CCCCC(C(=O)O)NC(=O)CC(C(=O)O)(CC(=O)NC(C(=O)O)CCCCN(C(=O)C)O)O)O

Canonical_SMILES ON(C(=O)C)CCCC[C@@H](C(=O)O)NC(=O)C[C@](C(=O)O)(CC(=O)N[C@H](C(=O)O)CCCCN(C(=O)C)O)O

InChI 1/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/f/h23-24,31,33,35H

InChI_3D 1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1

AuxInfo 1/1/N:8,9,12,13,14,15,16,17,18,19,10,11,1,2,20,21,3,4,5,6,7,22,23,24,25,26,27,28,29,30,31,34,32,35,33,36,37,38,39/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(27,28)(29,30)(31,32,33,34)(35,36)(38,39)/gE:(1,2)(3,4)/F:8,9,12,13,14,15,16,17,18,19,10,11,1,2,20,21,3,4,5,6,7,22,23,24,25,26,27,28,29,30,34,31,35,32,36,33,37,38,39/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(27,28)(29,30)(31,33)(32,34)(38,39)/rA:75cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;;;s12;s13;s12;s13;s14;s15;s5s16;s6s17;s7s10s11;s3s20;s4s21;s1s18;s2s19;d1;d2;d3;d4;d5;d6;d7;s5;s6;s7;s22;s25;s26;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;s34;s35;s36;s37;s38;s39;/rC:;-11.634,8.0981,0;-7,1.7321,0;-11,1.7321,0;-5.5,-.134,0;-13.5,2.5981,0;-9,.7321,0;-.5,-.866,0;-10.7679,7.5981,0;-8,1.7321,0;-10,1.7321,0;-3.5,.866,0;-12.5,4.5981,0;-2.5,.866,0;-12.5,5.5981,0;-4.5,.866,0;-12.5,3.5981,0;-1.5,.866,0;-12.5,6.5981,0;-5.5,.866,0;-12.5,2.5981,0;-9,1.7321,0;-6.5,.866,0;-11.5,2.5981,0;-.5,.866,0;-12.5,7.5981,0;1,0,0;-11.634,9.0981,0;-6.5,2.5981,0;-11.5,.866,0;-6.366,-.634,0;-14,3.4641,0;-8.134,.2321,0;-4.634,-.634,0;-14,1.7321,0;-9.866,.2321,0;-9,2.7321,0;0,1.7321,0;-13.366,8.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-10.5179,8.0311,0;-11.0179,7.1651,0;-10.3349,7.3481,0;-8,2.2321,0;-8,1.2321,0;-10,1.2321,0;-10,2.2321,0;-3.5,.366,0;-3.5,1.366,0;-12,4.5981,0;-13,4.5981,0;-2.5,1.366,0;-2.5,.366,0;-13,5.5981,0;-12,5.5981,0;-4.5,.366,0;-4.5,1.366,0;-12,3.5981,0;-13,3.5981,0;-1.5,1.366,0;-1.5,.366,0;-13,6.5981,0;-12,6.5981,0;-5.5,1.366,0;-12.5,2.0981,0;-6.75,.433,0;-11.25,3.0311,0;-4.634,-1.134,0;-14.5,1.7321,0;-9.866,-.2679,0;-8.567,2.9821,0;-.25,2.1651,0;-13.799,7.8481,0;

Duplicates ChEBI18157

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18157.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18157.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18157.sdf

Formula	C₂₂H₃₆N₄O₁₃
MW	564.55
InChIKey	KDHHWXGBNUCREU-IFXZXCFZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	0
Number_Bonds	74
Rotat_Bonds	29
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	17
HB_Donor	8
HB_Acceptor	13
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	-3.18
logP	-0.6811
PSA	271.41
MR	128.038
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-547.44122
PM7_Total_Energy_ev	-7772.6963
PM7_Electronic_Energy_ev	-74954.42659
PM7_Dipole_Debye	12.20334
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.978
PM7_LUMO_Energy_ev	-0.23
PM7_COSMO_Area_square_ang	525.32
PM7_COSMO_Volue_cubic_ang	677.09
PM7_Electron_Affinity_ev	0.23
PM7_Ionization_Energy_ev	8.978
PM7_Energy_Gap_ev	8.748
PM7_Global_Hardness_ev	4.374
PM7_Global_Softness_ev	0.22862368541380887
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-1.0935
PM7_Electrophilicity_ev	2.4230470964791953
OPENEYE_Name	4-[[(1~{S})-5-[acetyl(hydroxy)amino]-1-carboxy-pentyl]amino]-2-[2-[[(1~{S})-5-[acetyl(hydroxy)amino]-1-carboxy-pentyl]amino]-2-oxo-ethyl]-2-hydroxy-4-oxo-butanoic acid
SMILES	C(=O)(C)N(CCCCC(C(=O)O)NC(=O)CC(C(=O)O)(CC(=O)NC(C(=O)O)CCCCN(C(=O)C)O)O)O
Canonical_SMILES	ON(C(=O)C)CCCC[C@@H](C(=O)O)NC(=O)C[C@](C(=O)O)(CC(=O)N[C@H](C(=O)O)CCCCN(C(=O)C)O)O
InChI	1/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/f/h23-24,31,33,35H
InChI_3D	1S/C22H36N4O13/c1-13(27)25(38)9-5-3-7-15(19(31)32)23-17(29)11-22(37,21(35)36)12-18(30)24-16(20(33)34)8-4-6-10-26(39)14(2)28/h15-16,37-39H,3-12H2,1-2H3,(H,23,29)(H,24,30)(H,31,32)(H,33,34)(H,35,36)/t15-,16-/m0/s1
AuxInfo	1/1/N:8,9,12,13,14,15,16,17,18,19,10,11,1,2,20,21,3,4,5,6,7,22,23,24,25,26,27,28,29,30,31,34,32,35,33,36,37,38,39/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(27,28)(29,30)(31,32,33,34)(35,36)(38,39)/gE:(1,2)(3,4)/F:8,9,12,13,14,15,16,17,18,19,10,11,1,2,20,21,3,4,5,6,7,22,23,24,25,26,27,28,29,30,34,31,35,32,36,33,37,38,39/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(25,26)(27,28)(29,30)(31,33)(32,34)(38,39)/rA:75cCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;;;s12;s13;s12;s13;s14;s15;s5s16;s6s17;s7s10s11;s3s20;s4s21;s1s18;s2s19;d1;d2;d3;d4;d5;d6;d7;s5;s6;s7;s22;s25;s26;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;s34;s35;s36;s37;s38;s39;/rC:;-11.634,8.0981,0;-7,1.7321,0;-11,1.7321,0;-5.5,-.134,0;-13.5,2.5981,0;-9,.7321,0;-.5,-.866,0;-10.7679,7.5981,0;-8,1.7321,0;-10,1.7321,0;-3.5,.866,0;-12.5,4.5981,0;-2.5,.866,0;-12.5,5.5981,0;-4.5,.866,0;-12.5,3.5981,0;-1.5,.866,0;-12.5,6.5981,0;-5.5,.866,0;-12.5,2.5981,0;-9,1.7321,0;-6.5,.866,0;-11.5,2.5981,0;-.5,.866,0;-12.5,7.5981,0;1,0,0;-11.634,9.0981,0;-6.5,2.5981,0;-11.5,.866,0;-6.366,-.634,0;-14,3.4641,0;-8.134,.2321,0;-4.634,-.634,0;-14,1.7321,0;-9.866,.2321,0;-9,2.7321,0;0,1.7321,0;-13.366,8.0981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-10.5179,8.0311,0;-11.0179,7.1651,0;-10.3349,7.3481,0;-8,2.2321,0;-8,1.2321,0;-10,1.2321,0;-10,2.2321,0;-3.5,.366,0;-3.5,1.366,0;-12,4.5981,0;-13,4.5981,0;-2.5,1.366,0;-2.5,.366,0;-13,5.5981,0;-12,5.5981,0;-4.5,.366,0;-4.5,1.366,0;-12,3.5981,0;-13,3.5981,0;-1.5,1.366,0;-1.5,.366,0;-13,6.5981,0;-12,6.5981,0;-5.5,1.366,0;-12.5,2.0981,0;-6.75,.433,0;-11.25,3.0311,0;-4.634,-1.134,0;-14.5,1.7321,0;-9.866,-.2679,0;-8.567,2.9821,0;-.25,2.1651,0;-13.799,7.8481,0;
Duplicates	ChEBI18157
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18157.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18157.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18157.sdf