CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10096 (4649)

Formula C₁₅H₁₈N₂O₅

MW 306.32

InChIKey ZTUKZKYDJMGJDC-YSFRZULJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 1.3172

PSA 95.94

MR 81.0085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.86708

PM7_Total_Energy_ev -3934.89416

PM7_Electronic_Energy_ev -26440.69096

PM7_Dipole_Debye 3.58612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.724

PM7_LUMO_Energy_ev -0.054

PM7_COSMO_Area_square_ang 334.03

PM7_COSMO_Volue_cubic_ang 359.62

PM7_Electron_Affinity_ev 0.054

PM7_Ionization_Energy_ev 9.724

PM7_Energy_Gap_ev 9.67

PM7_Global_Hardness_ev 4.835

PM7_Global_Softness_ev 0.20682523267838676

PM7_Chemical_Potential_ev -4.889

PM7_Electronigativity_ev 4.889

PM7_Back_Donation_Energy_ev -1.20875

PM7_Electrophilicity_ev 2.471801551189245

OPENEYE_Name (2~{S})-1-[2-(benzyloxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid

SMILES c1ccc(cc1)COC(=O)NCC(=O)N2CCCC2C(=O)O

Canonical_SMILES O=C(OCc1ccccc1)NCC(=O)N1CCC[C@H]1C(=O)O

InChI 1/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/f/h16,19H

InChI_3D 1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,10,4,5,11,12,15,14,6,13,8,7,9,17,16,19,18,21,20,22/E:(2,3)(5,6)(19,20)/F:1,2,3,10,4,5,11,12,15,14,6,13,8,7,9,17,16,19,21,18,20,22/E:(2,3)(5,6)/rA:40cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;s6;s8;s8s12s13;s9s15;d7;d8;d9;s7;s9s14;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s17;s21;/rC:-2.1088,9.049,0;-1.2405,8.5528,0;-2.9755,8.5502,0;-1.239,7.5476,0;-2.974,7.545,0;-2.1057,7.0386,0;2.9108,.2372,0;.4993,2.5426,0;-1.2358,4.5399,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.1042,6.0386,0;-.3675,3.0413,0;.5008,1.5426,0;-1.2343,3.54,0;3.0136,-.7575,0;1.3645,3.0439,0;-.3706,5.0413,0;3.7208,.8236,0;-2.1026,5.0386,0;-2.1095,9.549,0;-.8082,8.8041,0;-3.4085,8.8002,0;-.8048,7.2996,0;-3.4073,7.2956,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.6042,6.0394,0;-2.6042,6.0379,0;-.6169,2.6079,0;-.1182,3.4747,0;-1.6669,3.2893,0;3.6694,1.321,0;

Duplicates ChEBI10096

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10096.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10096.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10096.sdf

Formula	C₁₅H₁₈N₂O₅
MW	306.32
InChIKey	ZTUKZKYDJMGJDC-YSFRZULJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	1.3172
PSA	95.94
MR	81.0085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.86708
PM7_Total_Energy_ev	-3934.89416
PM7_Electronic_Energy_ev	-26440.69096
PM7_Dipole_Debye	3.58612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.724
PM7_LUMO_Energy_ev	-0.054
PM7_COSMO_Area_square_ang	334.03
PM7_COSMO_Volue_cubic_ang	359.62
PM7_Electron_Affinity_ev	0.054
PM7_Ionization_Energy_ev	9.724
PM7_Energy_Gap_ev	9.67
PM7_Global_Hardness_ev	4.835
PM7_Global_Softness_ev	0.20682523267838676
PM7_Chemical_Potential_ev	-4.889
PM7_Electronigativity_ev	4.889
PM7_Back_Donation_Energy_ev	-1.20875
PM7_Electrophilicity_ev	2.471801551189245
OPENEYE_Name	(2~{S})-1-[2-(benzyloxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
SMILES	c1ccc(cc1)COC(=O)NCC(=O)N2CCCC2C(=O)O
Canonical_SMILES	O=C(OCc1ccccc1)NCC(=O)N1CCC[C@H]1C(=O)O
InChI	1/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/f/h16,19H
InChI_3D	1S/C15H18N2O5/c18-13(17-8-4-7-12(17)14(19)20)9-16-15(21)22-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,16,21)(H,19,20)/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,10,4,5,11,12,15,14,6,13,8,7,9,17,16,19,18,21,20,22/E:(2,3)(5,6)(19,20)/F:1,2,3,10,4,5,11,12,15,14,6,13,8,7,9,17,16,19,21,18,20,22/E:(2,3)(5,6)/rA:40cCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;s10;s10;s7s11;s6;s8;s8s12s13;s9s15;d7;d8;d9;s7;s9s14;s1;s2;s3;s4;s5;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s17;s21;/rC:-2.1088,9.049,0;-1.2405,8.5528,0;-2.9755,8.5502,0;-1.239,7.5476,0;-2.974,7.545,0;-2.1057,7.0386,0;2.9108,.2372,0;.4993,2.5426,0;-1.2358,4.5399,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-2.1042,6.0386,0;-.3675,3.0413,0;.5008,1.5426,0;-1.2343,3.54,0;3.0136,-.7575,0;1.3645,3.0439,0;-.3706,5.0413,0;3.7208,.8236,0;-2.1026,5.0386,0;-2.1095,9.549,0;-.8082,8.8041,0;-3.4085,8.8002,0;-.8048,7.2996,0;-3.4073,7.2956,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;-1.6042,6.0394,0;-2.6042,6.0379,0;-.6169,2.6079,0;-.1182,3.4747,0;-1.6669,3.2893,0;3.6694,1.321,0;
Duplicates	ChEBI10096
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10096.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10096.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010000-0000010249/ChEBI10096.sdf