CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195633_p7 (108652)

Formula C₁₄H₂₇N₃O₄

MW 301.39

InChIKey LEMAQJDUGZQGKW-TXSGWPFENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 16

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.11

logP 0.0091

PSA 112.11

MR 81.2466

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.65515

PM7_Total_Energy_ev -3825.89456

PM7_Electronic_Energy_ev -30459.74776

PM7_Dipole_Debye 3.0838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.334

PM7_LUMO_Energy_ev 0.734

PM7_COSMO_Area_square_ang 310.69

PM7_COSMO_Volue_cubic_ang 379.81

PM7_Electron_Affinity_ev -0.734

PM7_Ionization_Energy_ev 9.334

PM7_Energy_Gap_ev 10.068

PM7_Global_Hardness_ev 5.034

PM7_Global_Softness_ev 0.1986491855383393

PM7_Chemical_Potential_ev -4.3

PM7_Electronigativity_ev 4.3

PM7_Back_Donation_Energy_ev -1.2585

PM7_Electrophilicity_ev 1.8365117203019468

OPENEYE_Name 5-[4-(3-acetamidopropylammonio)butylamino]-5-oxo-pentanoate

SMILES C(=O)(C)NCCC[NH2+]CCCCNC(=O)CCCC(=O)[O-]

Canonical_SMILES O=C(CCCC(=O)O)NCCCC[NH2+]CCCNC(=O)C

InChI 1/C14H27N3O4/c1-12(18)16-11-5-9-15-8-2-3-10-17-13(19)6-4-7-14(20)21/h15H,2-11H2,1H3,(H,16,18)(H,17,19)(H,20,21)/f/h15-17H

InChI_3D 1S/C14H27N3O4/c1-12(18)16-11-5-9-15-8-2-3-10-17-13(19)6-4-7-14(20)21/h15H,2-11H2,1H3,(H,16,18)(H,17,19)(H,20,21)/p+1

AuxInfo 1/1/N:4,9,8,7,10,5,6,12,14,11,13,1,2,3,17,15,16,18,19,20,21/E:(20,21)/F:m/E:m/rA:48nCCCCCCCCCCCCCCNNN+OOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s5s6;;s8;;s8;s9;s10;s10;s1s13;s2s11;s12s14;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;/rC:;3.5,9.5263,0;5.5,12.9904,0;-.5,-.866,0;4,10.3923,0;5,12.1244,0;4.5,11.2583,0;3,6.9282,0;2.5,6.0622,0;.5,2.5981,0;3.5,7.7942,0;2,5.1962,0;0,1.7321,0;1,3.4641,0;-.5,.866,0;4,8.6603,0;1.5,4.3301,0;1,0,0;2.5,9.5263,0;6.5,12.9904,0;5,13.8564,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.567,10.6423,0;4.433,10.1423,0;5.433,11.8744,0;4.567,12.3744,0;4.067,11.5083,0;4.933,11.0083,0;2.567,7.1782,0;3.433,6.6782,0;2.933,5.8122,0;2.067,6.3122,0;.067,2.8481,0;.933,2.3481,0;3.067,8.0442,0;3.933,7.5442,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-1,.866,0;4.5,8.6603,0;1.933,4.0801,0;1.067,4.5801,0;

Duplicates ChEBI195633_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195633_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195633_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195633_p7.sdf

Formula	C₁₄H₂₇N₃O₄
MW	301.39
InChIKey	LEMAQJDUGZQGKW-TXSGWPFENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	16
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.11
logP	0.0091
PSA	112.11
MR	81.2466
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.65515
PM7_Total_Energy_ev	-3825.89456
PM7_Electronic_Energy_ev	-30459.74776
PM7_Dipole_Debye	3.0838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.334
PM7_LUMO_Energy_ev	0.734
PM7_COSMO_Area_square_ang	310.69
PM7_COSMO_Volue_cubic_ang	379.81
PM7_Electron_Affinity_ev	-0.734
PM7_Ionization_Energy_ev	9.334
PM7_Energy_Gap_ev	10.068
PM7_Global_Hardness_ev	5.034
PM7_Global_Softness_ev	0.1986491855383393
PM7_Chemical_Potential_ev	-4.3
PM7_Electronigativity_ev	4.3
PM7_Back_Donation_Energy_ev	-1.2585
PM7_Electrophilicity_ev	1.8365117203019468
OPENEYE_Name	5-[4-(3-acetamidopropylammonio)butylamino]-5-oxo-pentanoate
SMILES	C(=O)(C)NCCC[NH2+]CCCCNC(=O)CCCC(=O)[O-]
Canonical_SMILES	O=C(CCCC(=O)O)NCCCC[NH2+]CCCNC(=O)C
InChI	1/C14H27N3O4/c1-12(18)16-11-5-9-15-8-2-3-10-17-13(19)6-4-7-14(20)21/h15H,2-11H2,1H3,(H,16,18)(H,17,19)(H,20,21)/f/h15-17H
InChI_3D	1S/C14H27N3O4/c1-12(18)16-11-5-9-15-8-2-3-10-17-13(19)6-4-7-14(20)21/h15H,2-11H2,1H3,(H,16,18)(H,17,19)(H,20,21)/p+1
AuxInfo	1/1/N:4,9,8,7,10,5,6,12,14,11,13,1,2,3,17,15,16,18,19,20,21/E:(20,21)/F:m/E:m/rA:48nCCCCCCCCCCCCCCNNN+OOOO-HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s5s6;;s8;;s8;s9;s10;s10;s1s13;s2s11;s12s14;d1;d2;d3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;/rC:;3.5,9.5263,0;5.5,12.9904,0;-.5,-.866,0;4,10.3923,0;5,12.1244,0;4.5,11.2583,0;3,6.9282,0;2.5,6.0622,0;.5,2.5981,0;3.5,7.7942,0;2,5.1962,0;0,1.7321,0;1,3.4641,0;-.5,.866,0;4,8.6603,0;1.5,4.3301,0;1,0,0;2.5,9.5263,0;6.5,12.9904,0;5,13.8564,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;3.567,10.6423,0;4.433,10.1423,0;5.433,11.8744,0;4.567,12.3744,0;4.067,11.5083,0;4.933,11.0083,0;2.567,7.1782,0;3.433,6.6782,0;2.933,5.8122,0;2.067,6.3122,0;.067,2.8481,0;.933,2.3481,0;3.067,8.0442,0;3.933,7.5442,0;2.433,4.9462,0;1.567,5.4462,0;.433,1.4821,0;-.433,1.9821,0;.567,3.7141,0;1.433,3.2141,0;-1,.866,0;4.5,8.6603,0;1.933,4.0801,0;1.067,4.5801,0;
Duplicates	ChEBI195633_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195633_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195633_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195500-0000195749/ChEBI195633_p7.sdf