CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110522_s0_p0 (11379)

Formula C₁₉H₂₃NO₃

MW 313.4

InChIKey OLUBGMZCRFCJRU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 3.2724

PSA 72.72

MR 91.6527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.29839

PM7_Total_Energy_ev -3716.51673

PM7_Electronic_Energy_ev -27482.89214

PM7_Dipole_Debye 1.75763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.616

PM7_LUMO_Energy_ev -0.098

PM7_COSMO_Area_square_ang 346.29

PM7_COSMO_Volue_cubic_ang 392.77

PM7_Electron_Affinity_ev 0.098

PM7_Ionization_Energy_ev 8.616

PM7_Energy_Gap_ev 8.518

PM7_Global_Hardness_ev 4.259

PM7_Global_Softness_ev 0.23479690068091102

PM7_Chemical_Potential_ev -4.357

PM7_Electronigativity_ev 4.357

PM7_Back_Donation_Energy_ev -1.06475

PM7_Electrophilicity_ev 2.22862749471707

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

SMILES c1cc(ccc1CC(C)NC2Cc3cc(c(cc3CC2)O)O)O

Canonical_SMILES C[C@H](Cc1ccc(cc1)O)N[C@H]1CCc2c(C1)cc(c(c2)O)O

InChI 1/C19H23NO3/c1-12(8-13-2-6-17(21)7-3-13)20-16-5-4-14-10-18(22)19(23)11-15(14)9-16/h2-3,6-7,10-12,16,20-23H,4-5,8-9H2,1H3

InChI_3D 1S/C19H23NO3/c1-12(8-13-2-6-17(21)7-3-13)20-16-5-4-14-10-18(22)19(23)11-15(14)9-16/h2-3,6-7,10-12,16,20-23H,4-5,8-9H2,1H3/t12-,16+/m1/s1

AuxInfo 1/0/N:17,1,2,13,15,3,4,18,14,5,6,19,9,7,8,16,10,11,12,20,21,22,23/E:(2,3)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s8;s13;s14s15;;s9;s17s18;s16s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s23;/rC:5.4778,5.4361,0;3.7691,5.1349,0;5.3033,6.426,0;3.5947,6.1248,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;4.7098,4.7955,0;4.3609,6.7754,0;;0,1.0057,0;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;4.1873,7.7602,0;-.8653,-.5012,0;-.8675,1.5032,0;5.9474,5.2643,0;3.3866,4.813,0;5.6873,6.7462,0;3.1243,6.2945,0;.8677,-.9978,0;.8679,2.0135,0;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;4.5703,8.0816,0;-.8646,-1.0012,0;-1.2998,1.2519,0;

Duplicates CHEMBL110522_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110522_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110522_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110522_s0_p0.sdf

Formula	C₁₉H₂₃NO₃
MW	313.4
InChIKey	OLUBGMZCRFCJRU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	3.2724
PSA	72.72
MR	91.6527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.29839
PM7_Total_Energy_ev	-3716.51673
PM7_Electronic_Energy_ev	-27482.89214
PM7_Dipole_Debye	1.75763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.616
PM7_LUMO_Energy_ev	-0.098
PM7_COSMO_Area_square_ang	346.29
PM7_COSMO_Volue_cubic_ang	392.77
PM7_Electron_Affinity_ev	0.098
PM7_Ionization_Energy_ev	8.616
PM7_Energy_Gap_ev	8.518
PM7_Global_Hardness_ev	4.259
PM7_Global_Softness_ev	0.23479690068091102
PM7_Chemical_Potential_ev	-4.357
PM7_Electronigativity_ev	4.357
PM7_Back_Donation_Energy_ev	-1.06475
PM7_Electrophilicity_ev	2.22862749471707
OPENEYE_Name	(2~{S})-2-[[(1~{R})-2-(4-hydroxyphenyl)-1-methyl-ethyl]amino]tetralin-6,7-diol
SMILES	c1cc(ccc1CC(C)NC2Cc3cc(c(cc3CC2)O)O)O
Canonical_SMILES	C[C@H](Cc1ccc(cc1)O)N[C@H]1CCc2c(C1)cc(c(c2)O)O
InChI	1/C19H23NO3/c1-12(8-13-2-6-17(21)7-3-13)20-16-5-4-14-10-18(22)19(23)11-15(14)9-16/h2-3,6-7,10-12,16,20-23H,4-5,8-9H2,1H3
InChI_3D	1S/C19H23NO3/c1-12(8-13-2-6-17(21)7-3-13)20-16-5-4-14-10-18(22)19(23)11-15(14)9-16/h2-3,6-7,10-12,16,20-23H,4-5,8-9H2,1H3/t12-,16+/m1/s1
AuxInfo	1/0/N:17,1,2,13,15,3,4,18,14,5,6,19,9,7,8,16,10,11,12,20,21,22,23/E:(2,3)(6,7)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s8;s13;s14s15;;s9;s17s18;s16s19;s10;s11;s12;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s20;s21;s22;s23;/rC:5.4778,5.4361,0;3.7691,5.1349,0;5.3033,6.426,0;3.5947,6.1248,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;4.7098,4.7955,0;4.3609,6.7754,0;;0,1.0057,0;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;4.1873,7.7602,0;-.8653,-.5012,0;-.8675,1.5032,0;5.9474,5.2643,0;3.3866,4.813,0;5.6873,6.7462,0;3.1243,6.2945,0;.8677,-.9978,0;.8679,2.0135,0;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;4.5703,8.0816,0;-.8646,-1.0012,0;-1.2998,1.2519,0;
Duplicates	CHEMBL110522_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110522_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110522_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110522_s0_p0.sdf