CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109160_m2 (9819)

Formula C₂₃H₂₆NO₂

MW 348.46

InChIKey RUNCJSVSZYLOGZ-SFTDJWOVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.884

PSA 37.3

MR 110.029

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 117.62835

PM7_Total_Energy_ev -3945.76722

PM7_Electronic_Energy_ev -34601.61758

PM7_Dipole_Debye 9.45282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.74

PM7_LUMO_Energy_ev -3.958

PM7_COSMO_Area_square_ang 354.05

PM7_COSMO_Volue_cubic_ang 439.58

PM7_Electron_Affinity_ev 3.958

PM7_Ionization_Energy_ev 11.74

PM7_Energy_Gap_ev 7.782

PM7_Global_Hardness_ev 3.891

PM7_Global_Softness_ev 0.2570033410434336

PM7_Chemical_Potential_ev -7.849

PM7_Electronigativity_ev 7.849

PM7_Back_Donation_Energy_ev -0.97275

PM7_Electrophilicity_ev 7.916576843998972

OPENEYE_Name (1~{R},5~{R},8~{E})-8-benzylidene-5-(3-hydroxyphenyl)-2,2-dimethyl-2-azoniabicyclo[3.3.1]nonan-7-one

SMILES c1ccc(cc1)C=C2C(=O)CC3(CC[N+](C2C3)(C)C)c4cccc(c4)O

Canonical_SMILES Oc1cccc(c1)[C@@]12CC[N+]([C@H](C2)/C(=Cc2ccccc2)/C(=O)C1)(C)C

InChI 1/C23H25NO2/c1-24(2)12-11-23(18-9-6-10-19(25)14-18)15-21(24)20(22(26)16-23)13-17-7-4-3-5-8-17/h3-10,13-14,21H,11-12,15-16H2,1-2H3/p+1/fC23H26NO2/h25H/q+1

InChI_3D 1S/C23H25NO2/c1-24(2)12-11-23(18-9-6-10-19(25)14-18)15-21(24)20(22(26)16-23)13-17-7-4-3-5-8-17/h3-10,13-14,21H,11-12,15-16H2,1-2H3/p+1/b20-13+/t21-,23-/m1/s1

AuxInfo 1/1/N:22,23,1,2,3,4,5,6,7,8,17,19,15,9,18,16,10,11,12,13,20,14,21,24,26,25/E:(1,2)(4,5)(7,8)/F:m/E:m/CRV:24+1,25-1/rA:52cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;s10w13;s14;;;s17;s13s18;s11s16s17s18;;;s19s20s22s23;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s26;/rC:-.0179,-5.7925,0;-.7399,-5.1006,0;.9439,-5.5188,0;-2.261,3.7919,0;-.4976,-4.125,0;1.1862,-4.5433,0;-2.2414,2.7921,0;-1.399,4.309,0;-.5065,2.8211,0;.4667,-3.8414,0;-1.3685,2.3041,0;-.5174,3.8262,0;-.3714,-.9285,0;;.8885,-2.143,0;-.4065,.9296,0;-2.2848,.9024,0;-.9657,-.0215,0;-2.6548,-.0422,0;-1.2989,-1.3396,0;-1.3533,1.3042,0;-2.4387,-2.7114,0;-3.9782,-1.2361,0;-2.2483,-.9718,0;.9999,.0159,0;.3402,4.3406,0;-.1384,-6.2778,0;-1.2202,-5.2395,0;1.3034,-5.8663,0;-2.6985,4.034,0;-.8586,-3.7791,0;1.6672,-4.4064,0;-2.6702,2.5349,0;-1.4088,4.8089,0;-.0701,2.5771,0;1.369,-2.0048,0;-.3497,1.4264,0;.0879,1.0039,0;-2.7816,.9589,0;-2.3581,1.397,0;-.5619,.2734,0;-.5513,-.3013,0;-3.0455,-.3542,0;-3.0573,.2544,0;-1.287,-1.8395,0;-1.9416,-2.7658,0;-2.9357,-2.657,0;-2.493,-3.2085,0;-4.0537,-.7419,0;-3.9027,-1.7304,0;-4.4725,-1.3116,0;.3318,4.8405,0;

Duplicates CHEMBL109160_m2;CHEMBL1179993

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109160_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109160_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109160_m2.sdf

Formula	C₂₃H₂₆NO₂
MW	348.46
InChIKey	RUNCJSVSZYLOGZ-SFTDJWOVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.884
PSA	37.3
MR	110.029
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	117.62835
PM7_Total_Energy_ev	-3945.76722
PM7_Electronic_Energy_ev	-34601.61758
PM7_Dipole_Debye	9.45282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.74
PM7_LUMO_Energy_ev	-3.958
PM7_COSMO_Area_square_ang	354.05
PM7_COSMO_Volue_cubic_ang	439.58
PM7_Electron_Affinity_ev	3.958
PM7_Ionization_Energy_ev	11.74
PM7_Energy_Gap_ev	7.782
PM7_Global_Hardness_ev	3.891
PM7_Global_Softness_ev	0.2570033410434336
PM7_Chemical_Potential_ev	-7.849
PM7_Electronigativity_ev	7.849
PM7_Back_Donation_Energy_ev	-0.97275
PM7_Electrophilicity_ev	7.916576843998972
OPENEYE_Name	(1~{R},5~{R},8~{E})-8-benzylidene-5-(3-hydroxyphenyl)-2,2-dimethyl-2-azoniabicyclo[3.3.1]nonan-7-one
SMILES	c1ccc(cc1)C=C2C(=O)CC3(CC[N+](C2C3)(C)C)c4cccc(c4)O
Canonical_SMILES	Oc1cccc(c1)[C@@]12CC[N+]([C@H](C2)/C(=Cc2ccccc2)/C(=O)C1)(C)C
InChI	1/C23H25NO2/c1-24(2)12-11-23(18-9-6-10-19(25)14-18)15-21(24)20(22(26)16-23)13-17-7-4-3-5-8-17/h3-10,13-14,21H,11-12,15-16H2,1-2H3/p+1/fC23H26NO2/h25H/q+1
InChI_3D	1S/C23H25NO2/c1-24(2)12-11-23(18-9-6-10-19(25)14-18)15-21(24)20(22(26)16-23)13-17-7-4-3-5-8-17/h3-10,13-14,21H,11-12,15-16H2,1-2H3/p+1/b20-13+/t21-,23-/m1/s1
AuxInfo	1/1/N:22,23,1,2,3,4,5,6,7,8,17,19,15,9,18,16,10,11,12,13,20,14,21,24,26,25/E:(1,2)(4,5)(7,8)/F:m/E:m/CRV:24+1,25-1/rA:52cCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;s10w13;s14;;;s17;s13s18;s11s16s17s18;;;s19s20s22s23;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s23;s23;s23;s26;/rC:-.0179,-5.7925,0;-.7399,-5.1006,0;.9439,-5.5188,0;-2.261,3.7919,0;-.4976,-4.125,0;1.1862,-4.5433,0;-2.2414,2.7921,0;-1.399,4.309,0;-.5065,2.8211,0;.4667,-3.8414,0;-1.3685,2.3041,0;-.5174,3.8262,0;-.3714,-.9285,0;;.8885,-2.143,0;-.4065,.9296,0;-2.2848,.9024,0;-.9657,-.0215,0;-2.6548,-.0422,0;-1.2989,-1.3396,0;-1.3533,1.3042,0;-2.4387,-2.7114,0;-3.9782,-1.2361,0;-2.2483,-.9718,0;.9999,.0159,0;.3402,4.3406,0;-.1384,-6.2778,0;-1.2202,-5.2395,0;1.3034,-5.8663,0;-2.6985,4.034,0;-.8586,-3.7791,0;1.6672,-4.4064,0;-2.6702,2.5349,0;-1.4088,4.8089,0;-.0701,2.5771,0;1.369,-2.0048,0;-.3497,1.4264,0;.0879,1.0039,0;-2.7816,.9589,0;-2.3581,1.397,0;-.5619,.2734,0;-.5513,-.3013,0;-3.0455,-.3542,0;-3.0573,.2544,0;-1.287,-1.8395,0;-1.9416,-2.7658,0;-2.9357,-2.657,0;-2.493,-3.2085,0;-4.0537,-.7419,0;-3.9027,-1.7304,0;-4.4725,-1.3116,0;.3318,4.8405,0;
Duplicates	CHEMBL109160_m2;CHEMBL1179993
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109160_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109160_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109160_m2.sdf