CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182091_s0_p7 (97368)

Formula C₁₅H₂₀N₂O₅

MW 308.33

InChIKey WVFMZTORJFNZPK-XQMQJMAZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 5

HB_Acceptor 5

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.71

logP 0.4835

PSA 134.5

MR 82.9666

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.05156

PM7_Total_Energy_ev -3960.54829

PM7_Electronic_Energy_ev -26118.29673

PM7_Dipole_Debye 10.08292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.823

PM7_LUMO_Energy_ev -0.613

PM7_COSMO_Area_square_ang 348.45

PM7_COSMO_Volue_cubic_ang 371.77

PM7_Electron_Affinity_ev 0.613

PM7_Ionization_Energy_ev 8.823

PM7_Energy_Gap_ev 8.21

PM7_Global_Hardness_ev 4.105

PM7_Global_Softness_ev 0.243605359317905

PM7_Chemical_Potential_ev -4.718

PM7_Electronigativity_ev 4.718

PM7_Back_Donation_Energy_ev -1.02625

PM7_Electrophilicity_ev 2.711269671132765

OPENEYE_Name (2~{S})-2-azaniumyl-6-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexanoate

SMILES c1cc(c(cc1C=CC(=O)NCCCCC(C(=O)[O-])[NH3+])O)O

Canonical_SMILES O=C(/C=C/c1ccc(c(c1)O)O)NCCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C15H20N2O5/c16-11(15(21)22)3-1-2-8-17-14(20)7-5-10-4-6-12(18)13(19)9-10/h4-7,9,11,18-19H,1-3,8,16H2,(H,17,20)(H,21,22)/f/h16-17H

InChI_3D 1S/C15H20N2O5/c16-11(15(21)22)3-1-2-8-17-14(20)7-5-10-4-6-12(18)13(19)9-10/h4-7,9,11,18-19H,1-3,8,16H2,(H,17,20)(H,21,22)/p+1/b7-5+/t11-/m0/s1

AuxInfo 1/1/N:11,12,13,1,7,2,8,14,3,4,15,5,6,9,10,16,17,20,21,18,19,22/E:(21,22)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCN+NOOOOO-HHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;s10s13;s15;s9s14;d9;d10;s5;s6;s10;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s20;s21;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;7.4229,-4.146,0;5.1911,-4.0088,0;4.3258,-3.5075,0;6.0564,-4.51,0;3.4605,-3.0063,0;6.9217,-5.0113,0;7.787,-5.5125,0;2.5952,-2.505,0;3.4634,-1.0063,0;6.9242,-3.2792,0;-1.735,2.0001,0;0,3.0104,0;8.4229,-4.1474,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;4.9405,-4.4414,0;5.4417,-3.5761,0;4.5764,-3.0749,0;4.0752,-3.9402,0;5.8058,-4.9427,0;6.307,-4.0774,0;3.7111,-2.5736,0;3.2099,-3.4389,0;6.6711,-5.4439,0;7.5364,-5.9452,0;8.0376,-5.0799,0;2.1618,-2.7544,0;-2.1673,1.7489,0;-.433,3.2604,0;8.2196,-5.7632,0;

Duplicates ChEBI182091_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182091_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182091_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182091_s0_p7.sdf

Formula	C₁₅H₂₀N₂O₅
MW	308.33
InChIKey	WVFMZTORJFNZPK-XQMQJMAZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	5
HB_Acceptor	5
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.71
logP	0.4835
PSA	134.5
MR	82.9666
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.05156
PM7_Total_Energy_ev	-3960.54829
PM7_Electronic_Energy_ev	-26118.29673
PM7_Dipole_Debye	10.08292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.823
PM7_LUMO_Energy_ev	-0.613
PM7_COSMO_Area_square_ang	348.45
PM7_COSMO_Volue_cubic_ang	371.77
PM7_Electron_Affinity_ev	0.613
PM7_Ionization_Energy_ev	8.823
PM7_Energy_Gap_ev	8.21
PM7_Global_Hardness_ev	4.105
PM7_Global_Softness_ev	0.243605359317905
PM7_Chemical_Potential_ev	-4.718
PM7_Electronigativity_ev	4.718
PM7_Back_Donation_Energy_ev	-1.02625
PM7_Electrophilicity_ev	2.711269671132765
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[[(~{E})-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexanoate
SMILES	c1cc(c(cc1C=CC(=O)NCCCCC(C(=O)[O-])[NH3+])O)O
Canonical_SMILES	O=C(/C=C/c1ccc(c(c1)O)O)NCCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C15H20N2O5/c16-11(15(21)22)3-1-2-8-17-14(20)7-5-10-4-6-12(18)13(19)9-10/h4-7,9,11,18-19H,1-3,8,16H2,(H,17,20)(H,21,22)/f/h16-17H
InChI_3D	1S/C15H20N2O5/c16-11(15(21)22)3-1-2-8-17-14(20)7-5-10-4-6-12(18)13(19)9-10/h4-7,9,11,18-19H,1-3,8,16H2,(H,17,20)(H,21,22)/p+1/b7-5+/t11-/m0/s1
AuxInfo	1/1/N:11,12,13,1,7,2,8,14,3,4,15,5,6,9,10,16,17,20,21,18,19,22/E:(21,22)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCN+NOOOOO-HHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;s4;w7;s8;;;s11;s11;s12;s10s13;s15;s9s14;d9;d10;s5;s6;s10;s1;s2;s3;s7;s8;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s17;s20;s21;s16;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.7313,-1.0038,0;2.5966,-1.505,0;7.4229,-4.146,0;5.1911,-4.0088,0;4.3258,-3.5075,0;6.0564,-4.51,0;3.4605,-3.0063,0;6.9217,-5.0113,0;7.787,-5.5125,0;2.5952,-2.505,0;3.4634,-1.0063,0;6.9242,-3.2792,0;-1.735,2.0001,0;0,3.0104,0;8.4229,-4.1474,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.1662,.2456,0;1.298,-1.2531,0;4.9405,-4.4414,0;5.4417,-3.5761,0;4.5764,-3.0749,0;4.0752,-3.9402,0;5.8058,-4.9427,0;6.307,-4.0774,0;3.7111,-2.5736,0;3.2099,-3.4389,0;6.6711,-5.4439,0;7.5364,-5.9452,0;8.0376,-5.0799,0;2.1618,-2.7544,0;-2.1673,1.7489,0;-.433,3.2604,0;8.2196,-5.7632,0;
Duplicates	ChEBI182091_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182091_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182091_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182091_s0_p7.sdf