CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109422_s0_p0 (10124)

Formula C₁₉H₂₃NO₄

MW 329.4

InChIKey XIUQIZRSMPOLOC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 8

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.978

PSA 92.95

MR 93.6757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -137.50875

PM7_Total_Energy_ev -4011.66699

PM7_Electronic_Energy_ev -29763.15316

PM7_Dipole_Debye 2.21595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.205

PM7_COSMO_Area_square_ang 355.42

PM7_COSMO_Volue_cubic_ang 402.48

PM7_Electron_Affinity_ev 0.205

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 8.439

PM7_Global_Hardness_ev 4.2195

PM7_Global_Softness_ev 0.2369949046095509

PM7_Chemical_Potential_ev -4.4245

PM7_Electronigativity_ev 4.4245

PM7_Back_Donation_Energy_ev -1.054875

PM7_Electrophilicity_ev 2.319729855433108

OPENEYE_Name (2~{S})-2-[[(1~{R})-2-(3,4-dihydroxyphenyl)-1-methyl-ethyl]amino]tetralin-6,7-diol

SMILES c1cc(c(cc1CC(C)NC2Cc3cc(c(cc3CC2)O)O)O)O

Canonical_SMILES C[C@H](Cc1ccc(c(c1)O)O)N[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

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/t11-,15+/m1/s1

AuxInfo 1/0/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/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.475,5.4394,0;5.3057,6.425,0;.8679,-.4978,0;.8679,1.5135,0;3.7658,5.1408,0;1.7371,0,0;1.7358,1.0057,0;4.7098,4.7955,0;4.3616,6.7702,0;;0,1.0057,0;3.5869,6.1299,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;6.0418,2.9995,0;4.8834,3.8107,0;5.057,2.8259,0;4.0722,2.6523,0;4.1924,7.7558,0;-.8653,-.5012,0;-.8675,1.5032,0;2.6477,6.4733,0;5.9446,5.2677,0;5.6897,6.7453,0;.8677,-.9978,0;.8679,2.0135,0;3.3832,4.8188,0;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;3.966,.9214,0;6.1286,2.5071,0;5.955,3.4919,0;6.5342,3.0863,0;5.3758,3.8975,0;4.391,3.7239,0;5.1438,2.3335,0;3.7508,3.0354,0;4.5769,8.0755,0;-.8646,-1.0012,0;-1.2998,1.2519,0;2.2642,6.1525,0;

Duplicates CHEMBL109422_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109422_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109422_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109422_s0_p0.sdf

Formula	C₁₉H₂₃NO₄
MW	329.4
InChIKey	XIUQIZRSMPOLOC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	8
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.978
PSA	92.95
MR	93.6757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-137.50875
PM7_Total_Energy_ev	-4011.66699
PM7_Electronic_Energy_ev	-29763.15316
PM7_Dipole_Debye	2.21595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.205
PM7_COSMO_Area_square_ang	355.42
PM7_COSMO_Volue_cubic_ang	402.48
PM7_Electron_Affinity_ev	0.205
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	8.439
PM7_Global_Hardness_ev	4.2195
PM7_Global_Softness_ev	0.2369949046095509
PM7_Chemical_Potential_ev	-4.4245
PM7_Electronigativity_ev	4.4245
PM7_Back_Donation_Energy_ev	-1.054875
PM7_Electrophilicity_ev	2.319729855433108
OPENEYE_Name	(2~{S})-2-[[(1~{R})-2-(3,4-dihydroxyphenyl)-1-methyl-ethyl]amino]tetralin-6,7-diol
SMILES	c1cc(c(cc1CC(C)NC2Cc3cc(c(cc3CC2)O)O)O)O
Canonical_SMILES	C[C@H](Cc1ccc(c(c1)O)O)N[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
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/t11-,15+/m1/s1
AuxInfo	1/0/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/rA:47cCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.475,5.4394,0;5.3057,6.425,0;.8679,-.4978,0;.8679,1.5135,0;3.7658,5.1408,0;1.7371,0,0;1.7358,1.0057,0;4.7098,4.7955,0;4.3616,6.7702,0;;0,1.0057,0;3.5869,6.1299,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;6.0418,2.9995,0;4.8834,3.8107,0;5.057,2.8259,0;4.0722,2.6523,0;4.1924,7.7558,0;-.8653,-.5012,0;-.8675,1.5032,0;2.6477,6.4733,0;5.9446,5.2677,0;5.6897,6.7453,0;.8677,-.9978,0;.8679,2.0135,0;3.3832,4.8188,0;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;3.966,.9214,0;6.1286,2.5071,0;5.955,3.4919,0;6.5342,3.0863,0;5.3758,3.8975,0;4.391,3.7239,0;5.1438,2.3335,0;3.7508,3.0354,0;4.5769,8.0755,0;-.8646,-1.0012,0;-1.2998,1.2519,0;2.2642,6.1525,0;
Duplicates	CHEMBL109422_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109422_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109422_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109422_s0_p0.sdf