CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188910 (103191)

Formula C₁₇H₂₂N₂O₅

MW 334.37

InChIKey TXGDHOVGNMTCSP-SMPXVDCQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 46

Rotat_Bonds 14

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.6203

PSA 104.73

MR 88.2532

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.2434

PM7_Total_Energy_ev -4234.28263

PM7_Electronic_Energy_ev -32173.8462

PM7_Dipole_Debye 5.35507

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.713

PM7_LUMO_Energy_ev -0.082

PM7_COSMO_Area_square_ang 348.88

PM7_COSMO_Volue_cubic_ang 428.07

PM7_Electron_Affinity_ev 0.082

PM7_Ionization_Energy_ev 9.713

PM7_Energy_Gap_ev 9.631

PM7_Global_Hardness_ev 4.8155

PM7_Global_Softness_ev 0.20766275568476794

PM7_Chemical_Potential_ev -4.8975

PM7_Electronigativity_ev 4.8975

PM7_Back_Donation_Energy_ev -1.203875

PM7_Electrophilicity_ev 2.490448162184612

OPENEYE_Name (2~{S})-2-(benzyloxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid

SMILES c1ccc(cc1)COC(=O)NC(C(=O)O)CCCCNC(=O)C=C

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

InChI 1/C17H22N2O5/c1-2-15(20)18-11-7-6-10-14(16(21)22)19-17(23)24-12-13-8-4-3-5-9-13/h2-5,8-9,14H,1,6-7,10-12H2,(H,18,20)(H,19,23)(H,21,22)/f/h18-19,21H

InChI_3D 1S/C17H22N2O5/c1-2-15(20)18-11-7-6-10-14(16(21)22)19-17(23)24-12-13-8-4-3-5-9-13/h2-5,8-9,14H,1,6-7,10-12H2,(H,18,20)(H,19,23)(H,21,22)/t14-/m0/s1

AuxInfo 1/1/N:7,8,1,2,3,13,14,4,5,15,16,12,6,17,9,10,11,18,19,20,21,23,22,24/E:(4,5)(8,9)(21,22)/F:7,8,1,2,3,13,14,4,5,15,16,12,6,17,9,10,11,18,19,20,23,21,22,24/E:(4,5)(8,9)/rA:46cCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;;s6;;s13;s13;s14;s10s15;s9s16;s11s17;d9;d10;d11;s10;s11s12;s1;s2;s3;s4;s5;s7;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-6.9282,11.0104,0;-6.9282,10.0104,0;-6.0622,9.5104,0;-1.2321,6.8764,0;-.866,4.5104,0;0,3.0104,0;-3.4641,7.0104,0;-4.3301,7.5104,0;-2.5981,6.5104,0;-5.1962,8.0104,0;-1.7321,6.0104,0;-6.0622,8.5104,0;-.866,5.5104,0;-5.1962,10.0104,0;-.2321,6.8764,0;-1.7321,4.0104,0;-1.7321,7.7425,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.3612,11.2604,0;-6.4952,11.2604,0;-7.3612,9.7604,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-4.5801,7.0774,0;-4.0801,7.9434,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-5.4462,7.5774,0;-4.9462,8.4434,0;-1.9821,5.5774,0;-6.4952,8.2604,0;-.433,5.7604,0;-1.4821,8.1755,0;

Duplicates ChEBI188910

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188910.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188910.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188910.sdf

Formula	C₁₇H₂₂N₂O₅
MW	334.37
InChIKey	TXGDHOVGNMTCSP-SMPXVDCQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	46
Rotat_Bonds	14
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.6203
PSA	104.73
MR	88.2532
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.2434
PM7_Total_Energy_ev	-4234.28263
PM7_Electronic_Energy_ev	-32173.8462
PM7_Dipole_Debye	5.35507
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.713
PM7_LUMO_Energy_ev	-0.082
PM7_COSMO_Area_square_ang	348.88
PM7_COSMO_Volue_cubic_ang	428.07
PM7_Electron_Affinity_ev	0.082
PM7_Ionization_Energy_ev	9.713
PM7_Energy_Gap_ev	9.631
PM7_Global_Hardness_ev	4.8155
PM7_Global_Softness_ev	0.20766275568476794
PM7_Chemical_Potential_ev	-4.8975
PM7_Electronigativity_ev	4.8975
PM7_Back_Donation_Energy_ev	-1.203875
PM7_Electrophilicity_ev	2.490448162184612
OPENEYE_Name	(2~{S})-2-(benzyloxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)O)CCCCNC(=O)C=C
Canonical_SMILES	C=CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
InChI	1/C17H22N2O5/c1-2-15(20)18-11-7-6-10-14(16(21)22)19-17(23)24-12-13-8-4-3-5-9-13/h2-5,8-9,14H,1,6-7,10-12H2,(H,18,20)(H,19,23)(H,21,22)/f/h18-19,21H
InChI_3D	1S/C17H22N2O5/c1-2-15(20)18-11-7-6-10-14(16(21)22)19-17(23)24-12-13-8-4-3-5-9-13/h2-5,8-9,14H,1,6-7,10-12H2,(H,18,20)(H,19,23)(H,21,22)/t14-/m0/s1
AuxInfo	1/1/N:7,8,1,2,3,13,14,4,5,15,16,12,6,17,9,10,11,18,19,20,21,23,22,24/E:(4,5)(8,9)(21,22)/F:7,8,1,2,3,13,14,4,5,15,16,12,6,17,9,10,11,18,19,20,23,21,22,24/E:(4,5)(8,9)/rA:46cCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;;;s6;;s13;s13;s14;s10s15;s9s16;s11s17;d9;d10;d11;s10;s11s12;s1;s2;s3;s4;s5;s7;s7;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s23;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-6.9282,11.0104,0;-6.9282,10.0104,0;-6.0622,9.5104,0;-1.2321,6.8764,0;-.866,4.5104,0;0,3.0104,0;-3.4641,7.0104,0;-4.3301,7.5104,0;-2.5981,6.5104,0;-5.1962,8.0104,0;-1.7321,6.0104,0;-6.0622,8.5104,0;-.866,5.5104,0;-5.1962,10.0104,0;-.2321,6.8764,0;-1.7321,4.0104,0;-1.7321,7.7425,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.3612,11.2604,0;-6.4952,11.2604,0;-7.3612,9.7604,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,7.4434,0;-3.7141,6.5774,0;-4.5801,7.0774,0;-4.0801,7.9434,0;-2.3481,6.9434,0;-2.8481,6.0774,0;-5.4462,7.5774,0;-4.9462,8.4434,0;-1.9821,5.5774,0;-6.4952,8.2604,0;-.433,5.7604,0;-1.4821,8.1755,0;
Duplicates	ChEBI188910
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188910.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188910.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188910.sdf