CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188839_s0_t1 (103123)

Formula C₁₄H₂₁N₃O₆

MW 327.34

InChIKey ZYFXNBXNLBBOOU-LUXCBXFANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 13

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.02

logP 0.4474

PSA 129.89

MR 80.3884

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.41853

PM7_Total_Energy_ev -4332.17477

PM7_Electronic_Energy_ev -32881.02192

PM7_Dipole_Debye 6.34532

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.8

PM7_LUMO_Energy_ev -1.556

PM7_COSMO_Area_square_ang 324.32

PM7_COSMO_Volue_cubic_ang 391.9

PM7_Electron_Affinity_ev 1.556

PM7_Ionization_Energy_ev 8.8

PM7_Energy_Gap_ev 7.244

PM7_Global_Hardness_ev 3.622

PM7_Global_Softness_ev 0.27609055770292656

PM7_Chemical_Potential_ev -5.178

PM7_Electronigativity_ev 5.178

PM7_Back_Donation_Energy_ev -0.9055

PM7_Electrophilicity_ev 3.7012263942573163

OPENEYE_Name (2,5-dihydroxypyrrol-1-yl) (2~{S})-2,6-diacetamidohexanoate

SMILES c1(ccc(n1OC(=O)C(CCCCNC(=O)C)NC(=O)C)O)O

Canonical_SMILES O=C([C@@H](NC(=O)C)CCCCNC(=O)C)On1c(O)ccc1O

InChI 1/C14H21N3O6/c1-9(18)15-8-4-3-5-11(16-10(2)19)14(22)23-17-12(20)6-7-13(17)21/h6-7,11,20-21H,3-5,8H2,1-2H3,(H,15,18)(H,16,19)/f/h15-16H

InChI_3D 1S/C14H21N3O6/c1-9(18)15-8-4-3-5-11(16-10(2)19)14(22)23-17-12(20)6-7-13(17)21/h6-7,11,20-21H,3-5,8H2,1-2H3,(H,15,18)(H,16,19)/t11-/m0/s1

AuxInfo 1/1/N:8,9,10,11,12,6,7,13,3,4,14,1,2,5,16,17,15,20,21,18,19,22,23/E:(6,7)(12,13)(20,21)/F:m/E:m/rA:44cCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2s6;s3;s4;;s10;s10;s11;s5s12;s1s2;s3s13;s4s14;s1;s2;d3;d4;d5;s5s15;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;/rC:-.3065,.9518,0;1.3133,.9518,0;5.1296,4.9157,0;-1.2374,5.5399,0;-.3675,3.0413,0;;1.0015,0,0;4.6283,5.781,0;-1.2389,6.5399,0;1.631,4.0443,0;2.631,4.0459,0;.631,4.0428,0;3.6309,4.0474,0;-.369,4.0413,0;.5008,1.5426,0;4.6309,4.0489,0;-.3706,5.0413,0;-1.2577,1.2604,0;2.2648,1.2595,0;6.1296,4.9172,0;-2.1026,5.0386,0;-1.2328,2.54,0;.4993,2.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;5.0609,6.0316,0;4.1957,5.5303,0;4.3776,6.2136,0;-1.7389,6.5392,0;-.7389,6.5407,0;-1.2397,7.0399,0;1.6317,3.5443,0;1.6302,4.5443,0;2.6302,4.5459,0;2.6317,3.5459,0;.6317,3.5428,0;.6302,4.5428,0;3.6302,4.5474,0;3.6317,3.5474,0;-.869,4.0405,0;4.8816,3.6163,0;.0621,5.2919,0;-1.6291,.9257,0;2.3694,1.7484,0;

Duplicates ChEBI188839_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188839_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188839_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188839_s0_t1.sdf

Formula	C₁₄H₂₁N₃O₆
MW	327.34
InChIKey	ZYFXNBXNLBBOOU-LUXCBXFANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	13
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.02
logP	0.4474
PSA	129.89
MR	80.3884
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.41853
PM7_Total_Energy_ev	-4332.17477
PM7_Electronic_Energy_ev	-32881.02192
PM7_Dipole_Debye	6.34532
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.8
PM7_LUMO_Energy_ev	-1.556
PM7_COSMO_Area_square_ang	324.32
PM7_COSMO_Volue_cubic_ang	391.9
PM7_Electron_Affinity_ev	1.556
PM7_Ionization_Energy_ev	8.8
PM7_Energy_Gap_ev	7.244
PM7_Global_Hardness_ev	3.622
PM7_Global_Softness_ev	0.27609055770292656
PM7_Chemical_Potential_ev	-5.178
PM7_Electronigativity_ev	5.178
PM7_Back_Donation_Energy_ev	-0.9055
PM7_Electrophilicity_ev	3.7012263942573163
OPENEYE_Name	(2,5-dihydroxypyrrol-1-yl) (2~{S})-2,6-diacetamidohexanoate
SMILES	c1(ccc(n1OC(=O)C(CCCCNC(=O)C)NC(=O)C)O)O
Canonical_SMILES	O=C([C@@H](NC(=O)C)CCCCNC(=O)C)On1c(O)ccc1O
InChI	1/C14H21N3O6/c1-9(18)15-8-4-3-5-11(16-10(2)19)14(22)23-17-12(20)6-7-13(17)21/h6-7,11,20-21H,3-5,8H2,1-2H3,(H,15,18)(H,16,19)/f/h15-16H
InChI_3D	1S/C14H21N3O6/c1-9(18)15-8-4-3-5-11(16-10(2)19)14(22)23-17-12(20)6-7-13(17)21/h6-7,11,20-21H,3-5,8H2,1-2H3,(H,15,18)(H,16,19)/t11-/m0/s1
AuxInfo	1/1/N:8,9,10,11,12,6,7,13,3,4,14,1,2,5,16,17,15,20,21,18,19,22,23/E:(6,7)(12,13)(20,21)/F:m/E:m/rA:44cCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;d2s6;s3;s4;;s10;s10;s11;s5s12;s1s2;s3s13;s4s14;s1;s2;d3;d4;d5;s5s15;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s16;s17;s18;s19;/rC:-.3065,.9518,0;1.3133,.9518,0;5.1296,4.9157,0;-1.2374,5.5399,0;-.3675,3.0413,0;;1.0015,0,0;4.6283,5.781,0;-1.2389,6.5399,0;1.631,4.0443,0;2.631,4.0459,0;.631,4.0428,0;3.6309,4.0474,0;-.369,4.0413,0;.5008,1.5426,0;4.6309,4.0489,0;-.3706,5.0413,0;-1.2577,1.2604,0;2.2648,1.2595,0;6.1296,4.9172,0;-2.1026,5.0386,0;-1.2328,2.54,0;.4993,2.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;5.0609,6.0316,0;4.1957,5.5303,0;4.3776,6.2136,0;-1.7389,6.5392,0;-.7389,6.5407,0;-1.2397,7.0399,0;1.6317,3.5443,0;1.6302,4.5443,0;2.6302,4.5459,0;2.6317,3.5459,0;.6317,3.5428,0;.6302,4.5428,0;3.6302,4.5474,0;3.6317,3.5474,0;-.869,4.0405,0;4.8816,3.6163,0;.0621,5.2919,0;-1.6291,.9257,0;2.3694,1.7484,0;
Duplicates	ChEBI188839_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188839_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188839_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188839_s0_t1.sdf