CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34808_p7 (11266)

Formula C₁₈H₂₂NO₄

MW 316.38

InChIKey YVMADKYPKNLVGU-HETKYDQRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.69

logP 2.9493

PSA 91.21

MR 91.6605

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.59508

PM7_Total_Energy_ev -3877.20546

PM7_Electronic_Energy_ev -28767.18309

PM7_Dipole_Debye 30.41825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.034

PM7_LUMO_Energy_ev 1.865

PM7_COSMO_Area_square_ang 333.16

PM7_COSMO_Volue_cubic_ang 383.18

PM7_Electron_Affinity_ev -1.865

PM7_Ionization_Energy_ev 5.034

PM7_Energy_Gap_ev 6.899

PM7_Global_Hardness_ev 3.4495

PM7_Global_Softness_ev 0.2898970865342803

PM7_Chemical_Potential_ev -1.5845

PM7_Electronigativity_ev 1.5845

PM7_Back_Donation_Energy_ev -0.862375

PM7_Electrophilicity_ev 0.3639136469053486

OPENEYE_Name (3~{S},4~{a}~{R},6~{S},8~{a}~{R})-6-[(4-carboxylatophenyl)methyl]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-3-carboxylate

SMILES c1cc(ccc1C(=O)[O-])CC2CCC3C[NH2+]C(CC3C2)C(=O)[O-]

Canonical_SMILES OC(=O)c1ccc(cc1)C[C@H]1CC[C@@H]2[C@H](C1)C[C@H]([NH2+]C2)C(=O)O

InChI 1/C18H23NO4/c20-17(21)13-4-1-11(2-5-13)7-12-3-6-14-10-19-16(18(22)23)9-15(14)8-12/h1-2,4-5,12,14-16,19H,3,6-10H2,(H,20,21)(H,22,23)/p-1/fC18H22NO4/h19H/q-1

InChI_3D 1S/C18H23NO4/c20-17(21)13-4-1-11(2-5-13)7-12-3-6-14-10-19-16(18(22)23)9-15(14)8-12/h1-2,4-5,12,14-16,19H,3,6-10H2,(H,20,21)(H,22,23)/p+1/t12-,14+,15-,16+/m1/s1

AuxInfo 1/1/N:3,4,10,1,2,9,18,12,11,13,6,17,5,15,16,14,7,8,19,20,22,21,23/E:(1,2)(4,5)(20,21)(22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;;;s8s11;s9s13;s11s12s15;s10s12;s6s17;s13s14;d7;d8;s7;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;/rC:-2.2659,-3.7136,0;-.6344,-4.3038,0;-1.924,-2.7683,0;-.2924,-3.3585,0;-1.6194,-4.4765,0;-.9355,-2.586,0;-1.9596,-5.4168,0;5.2055,.2877,0;.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;;-.5953,-1.6456,0;3.4848,1.0014,0;-2.9441,-5.5924,0;5.8443,-.4817,0;-1.3153,-6.1816,0;5.5523,1.2256,0;-2.758,-3.8021,0;-.3128,-4.6866,0;-2.2472,-2.3869,0;.2,-3.2722,0;.5486,1.9009,0;1.1928,1.9009,0;-.4922,.9211,0;-.1729,1.4781,0;2.923,-.8903,0;2.2806,-.8867,0;1.1923,-.8822,0;.55,-.8829,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;2.174,.7581,0;1.3047,.2511,0;-.4925,.0863,0;-1.0655,-1.4755,0;-.1251,-1.8157,0;3.6585,1.4703,0;3.9768,.9121,0;

Duplicates ChEBI34808_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34808_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34808_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34808_p7.sdf

Formula	C₁₈H₂₂NO₄
MW	316.38
InChIKey	YVMADKYPKNLVGU-HETKYDQRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.69
logP	2.9493
PSA	91.21
MR	91.6605
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.59508
PM7_Total_Energy_ev	-3877.20546
PM7_Electronic_Energy_ev	-28767.18309
PM7_Dipole_Debye	30.41825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.034
PM7_LUMO_Energy_ev	1.865
PM7_COSMO_Area_square_ang	333.16
PM7_COSMO_Volue_cubic_ang	383.18
PM7_Electron_Affinity_ev	-1.865
PM7_Ionization_Energy_ev	5.034
PM7_Energy_Gap_ev	6.899
PM7_Global_Hardness_ev	3.4495
PM7_Global_Softness_ev	0.2898970865342803
PM7_Chemical_Potential_ev	-1.5845
PM7_Electronigativity_ev	1.5845
PM7_Back_Donation_Energy_ev	-0.862375
PM7_Electrophilicity_ev	0.3639136469053486
OPENEYE_Name	(3~{S},4~{a}~{R},6~{S},8~{a}~{R})-6-[(4-carboxylatophenyl)methyl]-1,2,3,4,4~{a},5,6,7,8,8~{a}-decahydroisoquinolin-2-ium-3-carboxylate
SMILES	c1cc(ccc1C(=O)[O-])CC2CCC3C[NH2+]C(CC3C2)C(=O)[O-]
Canonical_SMILES	OC(=O)c1ccc(cc1)C[C@H]1CC[C@@H]2[C@H](C1)C[C@H]([NH2+]C2)C(=O)O
InChI	1/C18H23NO4/c20-17(21)13-4-1-11(2-5-13)7-12-3-6-14-10-19-16(18(22)23)9-15(14)8-12/h1-2,4-5,12,14-16,19H,3,6-10H2,(H,20,21)(H,22,23)/p-1/fC18H22NO4/h19H/q-1
InChI_3D	1S/C18H23NO4/c20-17(21)13-4-1-11(2-5-13)7-12-3-6-14-10-19-16(18(22)23)9-15(14)8-12/h1-2,4-5,12,14-16,19H,3,6-10H2,(H,20,21)(H,22,23)/p+1/t12-,14+,15-,16+/m1/s1
AuxInfo	1/1/N:3,4,10,1,2,9,18,12,11,13,6,17,5,15,16,14,7,8,19,20,22,21,23/E:(1,2)(4,5)(20,21)(22,23)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCN+OOO-O-HHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;;s9;;;;s8s11;s9s13;s11s12s15;s10s12;s6s17;s13s14;d7;d8;s7;s8;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s18;s19;s19;/rC:-2.2659,-3.7136,0;-.6344,-4.3038,0;-1.924,-2.7683,0;-.2924,-3.3585,0;-1.6194,-4.4765,0;-.9355,-2.586,0;-1.9596,-5.4168,0;5.2055,.2877,0;.8707,1.5185,0;0,1.0089,0;2.6039,-.5053,0;.8707,-.4993,0;2.6125,1.5125,0;3.4805,-.0073,0;1.7414,1.0089,0;1.7371,0,0;;-.5953,-1.6456,0;3.4848,1.0014,0;-2.9441,-5.5924,0;5.8443,-.4817,0;-1.3153,-6.1816,0;5.5523,1.2256,0;-2.758,-3.8021,0;-.3128,-4.6866,0;-2.2472,-2.3869,0;.2,-3.2722,0;.5486,1.9009,0;1.1928,1.9009,0;-.4922,.9211,0;-.1729,1.4781,0;2.923,-.8903,0;2.2806,-.8867,0;1.1923,-.8822,0;.55,-.8829,0;2.2918,1.8961,0;2.9355,1.8942,0;3.6487,-.4782,0;2.174,.7581,0;1.3047,.2511,0;-.4925,.0863,0;-1.0655,-1.4755,0;-.1251,-1.8157,0;3.6585,1.4703,0;3.9768,.9121,0;
Duplicates	ChEBI34808_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34808_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34808_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34808_p7.sdf