CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105645_s0_p7 (5851)

Formula C₁₈H₂₂NO₂

MW 284.38

InChIKey IFDQCFBQHUVXHV-NFRGSIQVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.7

logP 1.689

PSA 44.9

MR 86.1747

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.09355

PM7_Total_Energy_ev -3277.85994

PM7_Electronic_Energy_ev -25039.29472

PM7_Dipole_Debye 17.09341

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.239

PM7_LUMO_Energy_ev -3.985

PM7_COSMO_Area_square_ang 316.36

PM7_COSMO_Volue_cubic_ang 362.19

PM7_Electron_Affinity_ev 3.985

PM7_Ionization_Energy_ev 11.239

PM7_Energy_Gap_ev 7.254

PM7_Global_Hardness_ev 3.627

PM7_Global_Softness_ev 0.27570995312930796

PM7_Chemical_Potential_ev -7.612

PM7_Electronigativity_ev 7.612

PM7_Back_Donation_Energy_ev -0.90675

PM7_Electrophilicity_ev 7.987668045216433

OPENEYE_Name [(2~{S},4~{S})-6,7-dihydroxy-4-phenyl-tetralin-2-yl]-dimethyl-ammonium

SMILES c1ccc(cc1)C2c3cc(c(cc3CC(C2)[NH+](C)C)O)O

Canonical_SMILES C[NH+]([C@@H]1Cc2cc(O)c(cc2[C@@H](C1)c1ccccc1)O)C

InChI 1/C18H21NO2/c1-19(2)14-8-13-9-17(20)18(21)11-16(13)15(10-14)12-6-4-3-5-7-12/h3-7,9,11,14-15,20-21H,8,10H2,1-2H3/p+1/fC18H22NO2/h19H/q+1

InChI_3D 1S/C18H21NO2/c1-19(2)14-8-13-9-17(20)18(21)11-16(13)15(10-14)12-6-4-3-5-7-12/h3-7,9,11,14-15,20-21H,8,10H2,1-2H3/p+1/t14-,15+/m1/s1

AuxInfo 1/1/N:17,18,1,2,3,4,5,13,6,14,7,8,9,16,15,10,11,12,19,20,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;s9;;s8s10s14;s13s14;;;s16s17s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;s19;/rC:5.0192,-3.381,0;4.0348,-3.5569,0;5.3646,-2.4424,0;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;5.0118,2.3102,0;4.4142,3.592,0;4.0722,2.6523,0;-.8675,1.5032,0;-.8653,-.5012,0;5.3404,-3.7642,0;3.8642,-4.0269,0;5.8571,-2.3566,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.2825,-.882,0;3.966,.9214,0;5.1829,2.7801,0;4.8408,1.8404,0;5.4817,2.1392,0;3.9444,3.763,0;4.8841,3.4209,0;4.5853,4.0618,0;-1.2998,1.2519,0;-.8646,-1.0012,0;3.6023,2.8234,0;

Duplicates CHEMBL105645_s0_p7;CHEMBL543134_m2_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105645_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105645_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105645_s0_p7.sdf

Formula	C₁₈H₂₂NO₂
MW	284.38
InChIKey	IFDQCFBQHUVXHV-NFRGSIQVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.7
logP	1.689
PSA	44.9
MR	86.1747
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.09355
PM7_Total_Energy_ev	-3277.85994
PM7_Electronic_Energy_ev	-25039.29472
PM7_Dipole_Debye	17.09341
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.239
PM7_LUMO_Energy_ev	-3.985
PM7_COSMO_Area_square_ang	316.36
PM7_COSMO_Volue_cubic_ang	362.19
PM7_Electron_Affinity_ev	3.985
PM7_Ionization_Energy_ev	11.239
PM7_Energy_Gap_ev	7.254
PM7_Global_Hardness_ev	3.627
PM7_Global_Softness_ev	0.27570995312930796
PM7_Chemical_Potential_ev	-7.612
PM7_Electronigativity_ev	7.612
PM7_Back_Donation_Energy_ev	-0.90675
PM7_Electrophilicity_ev	7.987668045216433
OPENEYE_Name	[(2~{S},4~{S})-6,7-dihydroxy-4-phenyl-tetralin-2-yl]-dimethyl-ammonium
SMILES	c1ccc(cc1)C2c3cc(c(cc3CC(C2)[NH+](C)C)O)O
Canonical_SMILES	C[NH+]([C@@H]1Cc2cc(O)c(cc2[C@@H](C1)c1ccccc1)O)C
InChI	1/C18H21NO2/c1-19(2)14-8-13-9-17(20)18(21)11-16(13)15(10-14)12-6-4-3-5-7-12/h3-7,9,11,14-15,20-21H,8,10H2,1-2H3/p+1/fC18H22NO2/h19H/q+1
InChI_3D	1S/C18H21NO2/c1-19(2)14-8-13-9-17(20)18(21)11-16(13)15(10-14)12-6-4-3-5-7-12/h3-7,9,11,14-15,20-21H,8,10H2,1-2H3/p+1/t14-,15+/m1/s1
AuxInfo	1/1/N:17,18,1,2,3,4,5,13,6,14,7,8,9,16,15,10,11,12,19,20,21/E:(1,2)(4,5)(6,7)/F:m/E:m/rA:43cCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;s9;;s8s10s14;s13s14;;;s16s17s18;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;s19;/rC:5.0192,-3.381,0;4.0348,-3.5569,0;5.3646,-2.4424,0;3.3891,-2.7865,0;4.7189,-1.672,0;.8679,1.5135,0;.8679,-.4978,0;3.7279,-1.8401,0;1.7358,1.0057,0;1.7371,0,0;0,1.0057,0;;2.6012,1.5124,0;3.4748,.0022,0;2.6038,-.4989,0;3.4735,1.0079,0;5.0118,2.3102,0;4.4142,3.592,0;4.0722,2.6523,0;-.8675,1.5032,0;-.8653,-.5012,0;5.3404,-3.7642,0;3.8642,-4.0269,0;5.8571,-2.3566,0;2.8969,-2.8745,0;4.8915,-1.2028,0;.8679,2.0135,0;.8677,-.9978,0;2.2783,1.8942,0;2.922,1.8959,0;3.9672,.0892,0;3.6455,-.4677,0;2.2825,-.882,0;3.966,.9214,0;5.1829,2.7801,0;4.8408,1.8404,0;5.4817,2.1392,0;3.9444,3.763,0;4.8841,3.4209,0;4.5853,4.0618,0;-1.2998,1.2519,0;-.8646,-1.0012,0;3.6023,2.8234,0;
Duplicates	CHEMBL105645_s0_p7;CHEMBL543134_m2_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105645_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105645_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105645_s0_p7.sdf