CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191066 (104925)

Formula C₂₁H₂₄N₂O₆

MW 400.43

InChIKey VBENHRFIEOLOJJ-JKZKCNJSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.65

logP 3.8544

PSA 113.96

MR 105.074

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.42709

PM7_Total_Energy_ev -5048.06939

PM7_Electronic_Energy_ev -42366.87135

PM7_Dipole_Debye 0.28397

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.647

PM7_LUMO_Energy_ev -0.037

PM7_COSMO_Area_square_ang 397.75

PM7_COSMO_Volue_cubic_ang 487.31

PM7_Electron_Affinity_ev 0.037

PM7_Ionization_Energy_ev 9.647

PM7_Energy_Gap_ev 9.61

PM7_Global_Hardness_ev 4.805

PM7_Global_Softness_ev 0.2081165452653486

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -1.20125

PM7_Electrophilicity_ev 2.439642455775234

OPENEYE_Name (2~{R})-2,5-bis(benzyloxycarbonylamino)pentanoic acid

SMILES c1ccc(cc1)COC(=O)NCCCC(C(=O)O)NC(=O)OCc2ccccc2

Canonical_SMILES O=C(OCc1ccccc1)NCCC[C@H](C(=O)O)NC(=O)OCc1ccccc1

InChI 1/C21H24N2O6/c24-19(25)18(23-21(27)29-15-17-10-5-2-6-11-17)12-7-13-22-20(26)28-14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,22,26)(H,23,27)(H,24,25)/f/h22-24H

InChI_3D 1S/C21H24N2O6/c24-19(25)18(23-21(27)29-15-17-10-5-2-6-11-17)12-7-13-22-20(26)28-14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,22,26)(H,23,27)(H,24,25)/t18-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,18,7,8,9,10,19,20,16,17,11,12,21,13,14,15,22,23,24,27,25,26,28,29/E:(3,4)(5,6)(8,9)(10,11)(24,25)/F:1,2,3,4,5,6,18,7,8,9,10,19,20,16,17,11,12,21,13,14,15,22,23,27,24,25,26,28,29/E:(3,4)(5,6)(8,9)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;;s18;s18;s13s19;s14s20;s15s21;d13;d14;d15;s13;s14s16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s27;/rC:;-6.0622,13.5208,0;-.8675,.4975,0;.8675,.4975,0;-5.1947,13.0233,0;-6.9297,13.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1947,12.0181,0;-6.9297,12.0181,0;0,2.0104,0;-6.0622,11.5104,0;-4.8301,6.6444,0;-.866,4.5104,0;-5.1962,9.0104,0;0,3.0104,0;-6.0622,10.5104,0;-2.5981,6.5104,0;-3.4641,7.0104,0;-1.7321,6.0104,0;-4.3301,7.5104,0;-.866,5.5104,0;-5.1962,8.0104,0;-5.8301,6.6444,0;-1.7321,4.0104,0;-4.3301,9.5104,0;-4.3301,5.7783,0;0,4.0104,0;-6.0622,9.5104,0;0,-.5,0;-6.0622,14.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-4.762,13.2739,0;-7.3623,13.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7609,11.7694,0;-7.3634,11.7694,0;-.5,3.0104,0;.5,3.0104,0;-5.5622,10.5104,0;-6.5622,10.5104,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-3.7141,6.5774,0;-3.2141,7.4434,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-4.0801,7.9434,0;-.433,5.7604,0;-5.6292,7.7604,0;-4.5801,5.3453,0;

Duplicates ChEBI191066

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191066.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191066.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191066.sdf

Formula	C₂₁H₂₄N₂O₆
MW	400.43
InChIKey	VBENHRFIEOLOJJ-JKZKCNJSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.65
logP	3.8544
PSA	113.96
MR	105.074
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.42709
PM7_Total_Energy_ev	-5048.06939
PM7_Electronic_Energy_ev	-42366.87135
PM7_Dipole_Debye	0.28397
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.647
PM7_LUMO_Energy_ev	-0.037
PM7_COSMO_Area_square_ang	397.75
PM7_COSMO_Volue_cubic_ang	487.31
PM7_Electron_Affinity_ev	0.037
PM7_Ionization_Energy_ev	9.647
PM7_Energy_Gap_ev	9.61
PM7_Global_Hardness_ev	4.805
PM7_Global_Softness_ev	0.2081165452653486
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-1.20125
PM7_Electrophilicity_ev	2.439642455775234
OPENEYE_Name	(2~{R})-2,5-bis(benzyloxycarbonylamino)pentanoic acid
SMILES	c1ccc(cc1)COC(=O)NCCCC(C(=O)O)NC(=O)OCc2ccccc2
Canonical_SMILES	O=C(OCc1ccccc1)NCCC[C@H](C(=O)O)NC(=O)OCc1ccccc1
InChI	1/C21H24N2O6/c24-19(25)18(23-21(27)29-15-17-10-5-2-6-11-17)12-7-13-22-20(26)28-14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,22,26)(H,23,27)(H,24,25)/f/h22-24H
InChI_3D	1S/C21H24N2O6/c24-19(25)18(23-21(27)29-15-17-10-5-2-6-11-17)12-7-13-22-20(26)28-14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2,(H,22,26)(H,23,27)(H,24,25)/t18-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,18,7,8,9,10,19,20,16,17,11,12,21,13,14,15,22,23,24,27,25,26,28,29/E:(3,4)(5,6)(8,9)(10,11)(24,25)/F:1,2,3,4,5,6,18,7,8,9,10,19,20,16,17,11,12,21,13,14,15,22,23,27,24,25,26,28,29/E:(3,4)(5,6)(8,9)(10,11)/rA:53cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s11;s12;;s18;s18;s13s19;s14s20;s15s21;d13;d14;d15;s13;s14s16;s15s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s27;/rC:;-6.0622,13.5208,0;-.8675,.4975,0;.8675,.4975,0;-5.1947,13.0233,0;-6.9297,13.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-5.1947,12.0181,0;-6.9297,12.0181,0;0,2.0104,0;-6.0622,11.5104,0;-4.8301,6.6444,0;-.866,4.5104,0;-5.1962,9.0104,0;0,3.0104,0;-6.0622,10.5104,0;-2.5981,6.5104,0;-3.4641,7.0104,0;-1.7321,6.0104,0;-4.3301,7.5104,0;-.866,5.5104,0;-5.1962,8.0104,0;-5.8301,6.6444,0;-1.7321,4.0104,0;-4.3301,9.5104,0;-4.3301,5.7783,0;0,4.0104,0;-6.0622,9.5104,0;0,-.5,0;-6.0622,14.0208,0;-1.3001,.2469,0;1.3001,.2469,0;-4.762,13.2739,0;-7.3623,13.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-4.7609,11.7694,0;-7.3634,11.7694,0;-.5,3.0104,0;.5,3.0104,0;-5.5622,10.5104,0;-6.5622,10.5104,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-3.7141,6.5774,0;-3.2141,7.4434,0;-1.4821,6.4434,0;-1.9821,5.5774,0;-4.0801,7.9434,0;-.433,5.7604,0;-5.6292,7.7604,0;-4.5801,5.3453,0;
Duplicates	ChEBI191066
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191066.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191066.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191066.sdf