CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193922_s0_p7 (2536479)

Formula C₂₁H₂₃NO₅

MW 369.42

InChIKey YUBKIQYQCNIXLH-UJHBWGPPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 6

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.01

logP 2.7364

PSA 91.43

MR 105.37

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.11347

PM7_Total_Energy_ev -4550.26361

PM7_Electronic_Energy_ev -38192.67808

PM7_Dipole_Debye 27.42445

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.018

PM7_LUMO_Energy_ev -1.177

PM7_COSMO_Area_square_ang 362

PM7_COSMO_Volue_cubic_ang 434.61

PM7_Electron_Affinity_ev 1.177

PM7_Ionization_Energy_ev 7.018

PM7_Energy_Gap_ev 5.841

PM7_Global_Hardness_ev 2.9205

PM7_Global_Softness_ev 0.342407122068139

PM7_Chemical_Potential_ev -4.0975

PM7_Electronigativity_ev 4.0975

PM7_Back_Donation_Energy_ev -0.730125

PM7_Electrophilicity_ev 2.8744232580037665

OPENEYE_Name (2~{S})-7-hydroxy-8-[(1~{S},3~{R},4~{S})-3-hydroxy-1-methyl-piperidin-1-ium-4-yl]-4-oxo-2-phenyl-chroman-5-olate

SMILES c1ccc(cc1)C2CC(=O)c3c(c(c(cc3[O-])O)C4CC[NH+](CC4O)C)O2

Canonical_SMILES C[N@H+]1CC[C@H]([C@H](C1)O)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1)O

InChI 1/C21H23NO5/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)12-5-3-2-4-6-12/h2-6,9,13,17-18,23-24,26H,7-8,10-11H2,1H3/f/h24h,22H

InChI_3D 1S/C21H23NO5/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)12-5-3-2-4-6-12/h2-6,9,13,17-18,23-24,26H,7-8,10-11H2,1H3/p+1/t13-,17+,18+/m1/s1

AuxInfo 1/1/N:21,1,2,3,4,5,15,16,6,14,17,8,18,12,11,13,20,19,9,7,10,22,26,25,23,27,24/E:(3,4)(5,6)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d7s9;d6s7;s6d9;s7;s13;;s15;;s9s15;s8s14;s17s18;;s16s17s21;d13;s10s19;s11;s12;s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s26;s27;s22;/rC:-3.1587,-1.9091,0;-3.1596,-2.9091,0;-2.2952,-1.4048,0;-2.288,-3.4099,0;-1.4236,-1.9056,0;2.7612,-1.9444,0;1.4314,-3.0604,0;-1.4156,-2.9107,0;1.1236,-1.3417,0;.7836,-2.2895,0;2.4157,-2.8834,0;2.1152,-1.1736,0;1.0897,-4.0017,0;.0993,-4.1799,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.5485,-3.4089,0;.8675,.4975,0;-1.1275,3.3488,0;0,2.0104,0;1.7341,-4.7664,0;-.206,-2.4597,0;3.0584,-3.6495,0;2.4606,-.2351,0;2.5912,.7997,0;-3.5922,-1.66,0;-3.5924,-3.1594,0;-2.2969,-.9048,0;-2.2884,-3.9099,0;-.9918,-1.6534,0;3.2538,-1.8586,0;-.3333,-4.4306,0;.2715,-4.6493,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.8694,-3.7924,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.9533,-.1501,0;2.7627,1.2694,0;.3221,2.3928,0;

Duplicates CHEMBL5193922_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193922_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193922_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193922_s0_p7.sdf

Formula	C₂₁H₂₃NO₅
MW	369.42
InChIKey	YUBKIQYQCNIXLH-UJHBWGPPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	6
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.01
logP	2.7364
PSA	91.43
MR	105.37
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.11347
PM7_Total_Energy_ev	-4550.26361
PM7_Electronic_Energy_ev	-38192.67808
PM7_Dipole_Debye	27.42445
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.018
PM7_LUMO_Energy_ev	-1.177
PM7_COSMO_Area_square_ang	362
PM7_COSMO_Volue_cubic_ang	434.61
PM7_Electron_Affinity_ev	1.177
PM7_Ionization_Energy_ev	7.018
PM7_Energy_Gap_ev	5.841
PM7_Global_Hardness_ev	2.9205
PM7_Global_Softness_ev	0.342407122068139
PM7_Chemical_Potential_ev	-4.0975
PM7_Electronigativity_ev	4.0975
PM7_Back_Donation_Energy_ev	-0.730125
PM7_Electrophilicity_ev	2.8744232580037665
OPENEYE_Name	(2~{S})-7-hydroxy-8-[(1~{S},3~{R},4~{S})-3-hydroxy-1-methyl-piperidin-1-ium-4-yl]-4-oxo-2-phenyl-chroman-5-olate
SMILES	c1ccc(cc1)C2CC(=O)c3c(c(c(cc3[O-])O)C4CC[NH+](CC4O)C)O2
Canonical_SMILES	C[N@H+]1CC[C@H]([C@H](C1)O)c1c(O)cc(c2c1O[C@@H](CC2=O)c1ccccc1)O
InChI	1/C21H23NO5/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)12-5-3-2-4-6-12/h2-6,9,13,17-18,23-24,26H,7-8,10-11H2,1H3/f/h24h,22H
InChI_3D	1S/C21H23NO5/c1-22-8-7-13(17(26)11-22)19-14(23)9-15(24)20-16(25)10-18(27-21(19)20)12-5-3-2-4-6-12/h2-6,9,13,17-18,23-24,26H,7-8,10-11H2,1H3/p+1/t13-,17+,18+/m1/s1
AuxInfo	1/1/N:21,1,2,3,4,5,15,16,6,14,17,8,18,12,11,13,20,19,9,7,10,22,26,25,23,27,24/E:(3,4)(5,6)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCCN+OOO-OOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;;d7s9;d6s7;s6d9;s7;s13;;s15;;s9s15;s8s14;s17s18;;s16s17s21;d13;s10s19;s11;s12;s20;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s26;s27;s22;/rC:-3.1587,-1.9091,0;-3.1596,-2.9091,0;-2.2952,-1.4048,0;-2.288,-3.4099,0;-1.4236,-1.9056,0;2.7612,-1.9444,0;1.4314,-3.0604,0;-1.4156,-2.9107,0;1.1236,-1.3417,0;.7836,-2.2895,0;2.4157,-2.8834,0;2.1152,-1.1736,0;1.0897,-4.0017,0;.0993,-4.1799,0;-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-.5485,-3.4089,0;.8675,.4975,0;-1.1275,3.3488,0;0,2.0104,0;1.7341,-4.7664,0;-.206,-2.4597,0;3.0584,-3.6495,0;2.4606,-.2351,0;2.5912,.7997,0;-3.5922,-1.66,0;-3.5924,-3.1594,0;-2.2969,-.9048,0;-2.2884,-3.9099,0;-.9918,-1.6534,0;3.2538,-1.8586,0;-.3333,-4.4306,0;.2715,-4.6493,0;-1.0376,.0273,0;-1.36,.5838,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;-.8694,-3.7924,0;1.0376,.0273,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;2.9533,-.1501,0;2.7627,1.2694,0;.3221,2.3928,0;
Duplicates	CHEMBL5193922_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193922_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193922_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193922_s0_p7.sdf