CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109422_s0_p7 (10125)

Formula C₁₉H₂₄NO₄

MW 330.4

InChIKey XIUQIZRSMPOLOC-VWHNYJNHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 1.5609

PSA 97.53

MR 94.9334

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.90367

PM7_Total_Energy_ev -4018.85534

PM7_Electronic_Energy_ev -30147.40308

PM7_Dipole_Debye 9.09549

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.295

PM7_LUMO_Energy_ev -3.562

PM7_COSMO_Area_square_ang 357.02

PM7_COSMO_Volue_cubic_ang 405.26

PM7_Electron_Affinity_ev 3.562

PM7_Ionization_Energy_ev 11.295

PM7_Energy_Gap_ev 7.733

PM7_Global_Hardness_ev 3.8665

PM7_Global_Softness_ev 0.258631837579206

PM7_Chemical_Potential_ev -7.4285

PM7_Electronigativity_ev 7.4285

PM7_Back_Donation_Energy_ev -0.966625

PM7_Electrophilicity_ev 7.135990204319151

OPENEYE_Name [(1~{R})-2-(3,4-dihydroxyphenyl)-1-methyl-ethyl]-[(2~{S})-6,7-dihydroxytetralin-2-yl]ammonium

SMILES c1cc(c(cc1CC(C)[NH2+]C2Cc3cc(c(cc3CC2)O)O)O)O

Canonical_SMILES C[C@H](Cc1ccc(c(c1)O)O)[NH2+][C@H]1CCc2c(C1)cc(c(c2)O)O

InChI 1/C19H23NO4/c1-11(6-12-2-5-16(21)17(22)7-12)20-15-4-3-13-9-18(23)19(24)10-14(13)8-15/h2,5,7,9-11,15,20-24H,3-4,6,8H2,1H3/p+1/fC19H24NO4/h20H/q+1

InChI_3D 1S/C19H23NO4/c1-11(6-12-2-5-16(21)17(22)7-12)20-15-4-3-13-9-18(23)19(24)10-14(13)8-15/h2,5,7,9-11,15,20-24H,3-4,6,8H2,1H3/p+1/t11-,15+/m1/s1

AuxInfo 1/1/N:17,1,13,15,2,18,5,14,3,4,19,8,6,7,16,9,12,10,11,20,21,24,22,23/F:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;s6;s7;s13;s14s15;;s8;s17s18;s16s19;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s20;/rC:8.4958,-.7531,0;9.48,-.9304,0;.8679,-.4978,0;.8679,1.5135,0;8.7986,.9554,0;1.7371,0,0;1.7358,1.0057,0;8.1518,.1859,0;10.1268,-.1609,0;;0,1.0057,0;9.7894,.7859,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;6.3551,1.5169,0;7.1669,.359,0;6.182,.532,0;5.1971,.7051,0;11.1109,-.3383,0;-.8653,-.5012,0;-.8675,1.5032,0;10.4328,1.5514,0;8.1741,-1.1358,0;9.6499,-1.4007,0;.8677,-.9978,0;.8679,2.0135,0;8.6266,1.4249,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;5.8626,1.6035,0;6.8475,1.4304,0;6.4416,2.0094,0;7.2534,.8514,0;7.0804,-.1335,0;6.0955,.0396,0;5.2836,1.1975,0;11.2801,-.8088,0;-.8646,-1.0012,0;-1.2998,1.2519,0;10.9251,1.4641,0;5.1106,.2126,0;

Duplicates CHEMBL109422_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109422_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109422_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109422_s0_p7.sdf

Formula	C₁₉H₂₄NO₄
MW	330.4
InChIKey	XIUQIZRSMPOLOC-VWHNYJNHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	1.5609
PSA	97.53
MR	94.9334
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.90367
PM7_Total_Energy_ev	-4018.85534
PM7_Electronic_Energy_ev	-30147.40308
PM7_Dipole_Debye	9.09549
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.295
PM7_LUMO_Energy_ev	-3.562
PM7_COSMO_Area_square_ang	357.02
PM7_COSMO_Volue_cubic_ang	405.26
PM7_Electron_Affinity_ev	3.562
PM7_Ionization_Energy_ev	11.295
PM7_Energy_Gap_ev	7.733
PM7_Global_Hardness_ev	3.8665
PM7_Global_Softness_ev	0.258631837579206
PM7_Chemical_Potential_ev	-7.4285
PM7_Electronigativity_ev	7.4285
PM7_Back_Donation_Energy_ev	-0.966625
PM7_Electrophilicity_ev	7.135990204319151
OPENEYE_Name	[(1~{R})-2-(3,4-dihydroxyphenyl)-1-methyl-ethyl]-[(2~{S})-6,7-dihydroxytetralin-2-yl]ammonium
SMILES	c1cc(c(cc1CC(C)[NH2+]C2Cc3cc(c(cc3CC2)O)O)O)O
Canonical_SMILES	C[C@H](Cc1ccc(c(c1)O)O)[NH2+][C@H]1CCc2c(C1)cc(c(c2)O)O
InChI	1/C19H23NO4/c1-11(6-12-2-5-16(21)17(22)7-12)20-15-4-3-13-9-18(23)19(24)10-14(13)8-15/h2,5,7,9-11,15,20-24H,3-4,6,8H2,1H3/p+1/fC19H24NO4/h20H/q+1
InChI_3D	1S/C19H23NO4/c1-11(6-12-2-5-16(21)17(22)7-12)20-15-4-3-13-9-18(23)19(24)10-14(13)8-15/h2,5,7,9-11,15,20-24H,3-4,6,8H2,1H3/p+1/t11-,15+/m1/s1
AuxInfo	1/1/N:17,1,13,15,2,18,5,14,3,4,19,8,6,7,16,9,12,10,11,20,21,24,22,23/F:m/rA:48cCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;d3;d4s6;s1d5;s2;s3;s4d10;s5d9;s6;s7;s13;s14s15;;s8;s17s18;s16s19;s9;s10;s11;s12;s1;s2;s3;s4;s5;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s20;/rC:8.4958,-.7531,0;9.48,-.9304,0;.8679,-.4978,0;.8679,1.5135,0;8.7986,.9554,0;1.7371,0,0;1.7358,1.0057,0;8.1518,.1859,0;10.1268,-.1609,0;;0,1.0057,0;9.7894,.7859,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;6.3551,1.5169,0;7.1669,.359,0;6.182,.532,0;5.1971,.7051,0;11.1109,-.3383,0;-.8653,-.5012,0;-.8675,1.5032,0;10.4328,1.5514,0;8.1741,-1.1358,0;9.6499,-1.4007,0;.8677,-.9978,0;.8679,2.0135,0;8.6266,1.4249,0;2.925,-.8821,0;2.2825,-.882,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;3.6445,1.4777,0;5.8626,1.6035,0;6.8475,1.4304,0;6.4416,2.0094,0;7.2534,.8514,0;7.0804,-.1335,0;6.0955,.0396,0;5.2836,1.1975,0;11.2801,-.8088,0;-.8646,-1.0012,0;-1.2998,1.2519,0;10.9251,1.4641,0;5.1106,.2126,0;
Duplicates	CHEMBL109422_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109422_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109422_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109422_s0_p7.sdf