CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110522_s0_p7 (11380)

Formula C₁₉H₂₄NO₃

MW 314.4

InChIKey OLUBGMZCRFCJRU-WDQLHXRHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.02

logP 1.8553

PSA 77.3

MR 92.9104

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 40.82748

PM7_Total_Energy_ev -3723.76024

PM7_Electronic_Energy_ev -27858.49696

PM7_Dipole_Debye 7.30296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.275

PM7_LUMO_Energy_ev -3.518

PM7_COSMO_Area_square_ang 347.54

PM7_COSMO_Volue_cubic_ang 395.62

PM7_Electron_Affinity_ev 3.518

PM7_Ionization_Energy_ev 11.275

PM7_Energy_Gap_ev 7.757

PM7_Global_Hardness_ev 3.8785

PM7_Global_Softness_ev 0.25783163594173003

PM7_Chemical_Potential_ev -7.3965

PM7_Electronigativity_ev 7.3965

PM7_Back_Donation_Energy_ev -0.969625

PM7_Electrophilicity_ev 7.052753931932448

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

SMILES c1cc(ccc1CC(C)[NH2+]C2Cc3cc(c(cc3CC2)O)O)O

Canonical_SMILES C[C@H](Cc1ccc(cc1)O)[NH2+][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/p+1/fC19H24NO3/h20H/q+1

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/p+1/t12-,16+/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:8.4917,-.7546,0;8.792,.9542,0;9.4818,-.9285,0;9.782,.7803,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;8.1518,.1859,0;10.1319,-.162,0;;0,1.0057,0;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;11.1168,-.335,0;-.8653,-.5012,0;-.8675,1.5032,0;8.17,-1.1373,0;8.62,1.4237,0;9.6517,-1.3988,0;10.102,1.1645,0;.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;3.6445,1.4777,0;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;11.2881,-.8048,0;-.8646,-1.0012,0;-1.2998,1.2519,0;5.1106,.2126,0;

Duplicates CHEMBL110522_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110522_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110522_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110522_s0_p7.sdf

Formula	C₁₉H₂₄NO₃
MW	314.4
InChIKey	OLUBGMZCRFCJRU-WDQLHXRHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.02
logP	1.8553
PSA	77.3
MR	92.9104
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	40.82748
PM7_Total_Energy_ev	-3723.76024
PM7_Electronic_Energy_ev	-27858.49696
PM7_Dipole_Debye	7.30296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.275
PM7_LUMO_Energy_ev	-3.518
PM7_COSMO_Area_square_ang	347.54
PM7_COSMO_Volue_cubic_ang	395.62
PM7_Electron_Affinity_ev	3.518
PM7_Ionization_Energy_ev	11.275
PM7_Energy_Gap_ev	7.757
PM7_Global_Hardness_ev	3.8785
PM7_Global_Softness_ev	0.25783163594173003
PM7_Chemical_Potential_ev	-7.3965
PM7_Electronigativity_ev	7.3965
PM7_Back_Donation_Energy_ev	-0.969625
PM7_Electrophilicity_ev	7.052753931932448
OPENEYE_Name	[(2~{S})-6,7-dihydroxytetralin-2-yl]-[(1~{R})-2-(4-hydroxyphenyl)-1-methyl-ethyl]ammonium
SMILES	c1cc(ccc1CC(C)[NH2+]C2Cc3cc(c(cc3CC2)O)O)O
Canonical_SMILES	C[C@H](Cc1ccc(cc1)O)[NH2+][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/p+1/fC19H24NO3/h20H/q+1
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/p+1/t12-,16+/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:8.4917,-.7546,0;8.792,.9542,0;9.4818,-.9285,0;9.782,.7803,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0057,0;8.1518,.1859,0;10.1319,-.162,0;;0,1.0057,0;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;11.1168,-.335,0;-.8653,-.5012,0;-.8675,1.5032,0;8.17,-1.1373,0;8.62,1.4237,0;9.6517,-1.3988,0;10.102,1.1645,0;.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;3.6445,1.4777,0;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;11.2881,-.8048,0;-.8646,-1.0012,0;-1.2998,1.2519,0;5.1106,.2126,0;
Duplicates	CHEMBL110522_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110522_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110522_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110522_s0_p7.sdf