CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109843_s0_p0 (10607)

Formula C₂₀H₂₃NO₄

MW 341.41

InChIKey HUPOJGQXYGBNCR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

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 1.15

logP 2.9043

PSA 92.95

MR 96.5277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.3804

PM7_Total_Energy_ev -4134.61293

PM7_Electronic_Energy_ev -31655.06397

PM7_Dipole_Debye 2.75795

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.642

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 356.78

PM7_COSMO_Volue_cubic_ang 403.33

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 8.642

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 2.2537469483568073

OPENEYE_Name (2~{R})-2-[[(2~{R})-6,7-dihydroxytetralin-2-yl]amino]tetralin-5,6-diol

SMILES c1cc(c(c2c1CC(CC2)NC3Cc4cc(c(cc4CC3)O)O)O)O

Canonical_SMILES Oc1cc2C[C@@H](CCc2cc1O)N[C@@H]1CCc2c(C1)ccc(c2O)O

InChI 1/C20H23NO4/c22-17-6-2-12-7-15(4-5-16(12)20(17)25)21-14-3-1-11-9-18(23)19(24)10-13(11)8-14/h2,6,9-10,14-15,21-25H,1,3-5,7-8H2

InChI_3D 1S/C20H23NO4/c22-17-6-2-12-7-15(4-5-16(12)20(17)25)21-14-3-1-11-9-18(23)19(24)10-13(11)8-14/h2,6,9-10,14-15,21-25H,1,3-5,7-8H2/t14-,15-/m1/s1

AuxInfo 1/0/N:14,1,17,18,16,2,13,15,3,4,6,5,7,20,19,8,9,10,11,12,21,22,23,24,25/rA:48cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s5;s6;s7;s8;s14;s16;s13s18;s15s17;s19s20;s9;s10;s11;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:.8679,1.5135,0;0,1.0057,0;7.7312,5.2604,0;5.7505,5.6099,0;1.7358,1.0057,0;7.0899,4.4909,0;6.0997,4.667,0;1.7371,0,0;;7.3918,6.2016,0;6.4014,6.3763,0;.8679,-.4978,0;2.6012,1.5124,0;7.4306,3.5507,0;5.4504,3.9028,0;2.6038,-.4989,0;6.7858,2.78,0;3.4748,.0022,0;3.4735,1.0079,0;5.7956,2.9561,0;4.0722,2.6523,0;-.8653,-.5012,0;8.0358,6.9666,0;6.0622,7.3171,0;.8676,-1.4978,0;.8679,2.0135,0;-.4337,1.2544,0;8.2236,5.1736,0;5.2581,5.6968,0;2.2783,1.8942,0;2.922,1.8959,0;7.7522,3.1678,0;7.8637,3.8005,0;5.1305,4.2871,0;5.0169,3.6535,0;2.925,-.8821,0;2.2825,-.882,0;6.6145,2.3103,0;7.2189,2.5302,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;5.7952,2.4561,0;3.7508,3.0354,0;-.8646,-1.0012,0;8.5281,6.879,0;6.3848,7.6991,0;1.3005,-1.7479,0;

Duplicates CHEMBL109843_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109843_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109843_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109843_s0_p0.sdf

Formula	C₂₀H₂₃NO₄
MW	341.41
InChIKey	HUPOJGQXYGBNCR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
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	1.15
logP	2.9043
PSA	92.95
MR	96.5277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.3804
PM7_Total_Energy_ev	-4134.61293
PM7_Electronic_Energy_ev	-31655.06397
PM7_Dipole_Debye	2.75795
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.642
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	356.78
PM7_COSMO_Volue_cubic_ang	403.33
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	8.642
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	2.2537469483568073
OPENEYE_Name	(2~{R})-2-[[(2~{R})-6,7-dihydroxytetralin-2-yl]amino]tetralin-5,6-diol
SMILES	c1cc(c(c2c1CC(CC2)NC3Cc4cc(c(cc4CC3)O)O)O)O
Canonical_SMILES	Oc1cc2C[C@@H](CCc2cc1O)N[C@@H]1CCc2c(C1)ccc(c2O)O
InChI	1/C20H23NO4/c22-17-6-2-12-7-15(4-5-16(12)20(17)25)21-14-3-1-11-9-18(23)19(24)10-13(11)8-14/h2,6,9-10,14-15,21-25H,1,3-5,7-8H2
InChI_3D	1S/C20H23NO4/c22-17-6-2-12-7-15(4-5-16(12)20(17)25)21-14-3-1-11-9-18(23)19(24)10-13(11)8-14/h2,6,9-10,14-15,21-25H,1,3-5,7-8H2/t14-,15-/m1/s1
AuxInfo	1/0/N:14,1,17,18,16,2,13,15,3,4,6,5,7,20,19,8,9,10,11,12,21,22,23,24,25/rA:48cCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;d4s6;d5;s2;s3;s4d10;s8d9;s5;s6;s7;s8;s14;s16;s13s18;s15s17;s19s20;s9;s10;s11;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;/rC:.8679,1.5135,0;0,1.0057,0;7.7312,5.2604,0;5.7505,5.6099,0;1.7358,1.0057,0;7.0899,4.4909,0;6.0997,4.667,0;1.7371,0,0;;7.3918,6.2016,0;6.4014,6.3763,0;.8679,-.4978,0;2.6012,1.5124,0;7.4306,3.5507,0;5.4504,3.9028,0;2.6038,-.4989,0;6.7858,2.78,0;3.4748,.0022,0;3.4735,1.0079,0;5.7956,2.9561,0;4.0722,2.6523,0;-.8653,-.5012,0;8.0358,6.9666,0;6.0622,7.3171,0;.8676,-1.4978,0;.8679,2.0135,0;-.4337,1.2544,0;8.2236,5.1736,0;5.2581,5.6968,0;2.2783,1.8942,0;2.922,1.8959,0;7.7522,3.1678,0;7.8637,3.8005,0;5.1305,4.2871,0;5.0169,3.6535,0;2.925,-.8821,0;2.2825,-.882,0;6.6145,2.3103,0;7.2189,2.5302,0;3.9672,.0892,0;3.6455,-.4677,0;3.966,.9214,0;5.7952,2.4561,0;3.7508,3.0354,0;-.8646,-1.0012,0;8.5281,6.879,0;6.3848,7.6991,0;1.3005,-1.7479,0;
Duplicates	CHEMBL109843_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109843_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109843_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109843_s0_p0.sdf