CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110319_p7 (11154)

Formula C₂₂H₂₄NO₂

MW 334.44

InChIKey YVMTWTZIAIUURI-BSCTZIOMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.44

logP 3.9327

PSA 41.74

MR 105.128

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.53168

PM7_Total_Energy_ev -3795.93879

PM7_Electronic_Energy_ev -31949.20468

PM7_Dipole_Debye 9.42693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.784

PM7_LUMO_Energy_ev -3.956

PM7_COSMO_Area_square_ang 345.8

PM7_COSMO_Volue_cubic_ang 421.97

PM7_Electron_Affinity_ev 3.956

PM7_Ionization_Energy_ev 11.784

PM7_Energy_Gap_ev 7.828

PM7_Global_Hardness_ev 3.914

PM7_Global_Softness_ev 0.2554931016862545

PM7_Chemical_Potential_ev -7.87

PM7_Electronigativity_ev 7.87

PM7_Back_Donation_Energy_ev -0.9785

PM7_Electrophilicity_ev 7.912225344915687

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

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

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

InChI 1/C22H23NO2/c1-23-11-10-22(17-8-5-9-18(24)13-17)14-20(23)19(21(25)15-22)12-16-6-3-2-4-7-16/h2-9,12-13,20,24H,10-11,14-15H2,1H3/p+1/fC22H24NO2/h23H/q+1

InChI_3D 1S/C22H23NO2/c1-23-11-10-22(17-8-5-9-18(24)13-17)14-20(23)19(21(25)15-22)12-16-6-3-2-4-7-16/h2-9,12-13,20,24H,10-11,14-15H2,1H3/p+1/b19-12+/t20-,22-/m0/s1

AuxInfo 1/1/N:22,1,2,3,4,5,6,7,8,17,19,15,9,18,16,10,11,12,13,20,14,21,23,25,24/E:(3,4)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;s10w13;s14;;;s17;s13s18;s11s16s17s18;;s19s20s22;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s25;s23;/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;-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;.3318,4.8405,0;-2.7426,-1.0473,0;

Duplicates CHEMBL110319_p7;CHEMBL1969032_m1_p7;CHEMBL2005102_m1_p7;CHEMBL2008486_p7;CHEMBL2009148_p7;CHEMBL2111684_p7;CHEMBL3350264_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110319_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110319_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110319_p7.sdf

Formula	C₂₂H₂₄NO₂
MW	334.44
InChIKey	YVMTWTZIAIUURI-BSCTZIOMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.44
logP	3.9327
PSA	41.74
MR	105.128
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.53168
PM7_Total_Energy_ev	-3795.93879
PM7_Electronic_Energy_ev	-31949.20468
PM7_Dipole_Debye	9.42693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.784
PM7_LUMO_Energy_ev	-3.956
PM7_COSMO_Area_square_ang	345.8
PM7_COSMO_Volue_cubic_ang	421.97
PM7_Electron_Affinity_ev	3.956
PM7_Ionization_Energy_ev	11.784
PM7_Energy_Gap_ev	7.828
PM7_Global_Hardness_ev	3.914
PM7_Global_Softness_ev	0.2554931016862545
PM7_Chemical_Potential_ev	-7.87
PM7_Electronigativity_ev	7.87
PM7_Back_Donation_Energy_ev	-0.9785
PM7_Electrophilicity_ev	7.912225344915687
OPENEYE_Name	(1~{S},2~{S},5~{S},8~{E})-8-benzylidene-5-(3-hydroxyphenyl)-2-methyl-2-azoniabicyclo[3.3.1]nonan-7-one
SMILES	c1ccc(cc1)C=C2C(=O)CC3(CC[NH+](C2C3)C)c4cccc(c4)O
Canonical_SMILES	Oc1cccc(c1)[C@]12CC[N@@H+]([C@@H](C2)/C(=Cc2ccccc2)/C(=O)C1)C
InChI	1/C22H23NO2/c1-23-11-10-22(17-8-5-9-18(24)13-17)14-20(23)19(21(25)15-22)12-16-6-3-2-4-7-16/h2-9,12-13,20,24H,10-11,14-15H2,1H3/p+1/fC22H24NO2/h23H/q+1
InChI_3D	1S/C22H23NO2/c1-23-11-10-22(17-8-5-9-18(24)13-17)14-20(23)19(21(25)15-22)12-16-6-3-2-4-7-16/h2-9,12-13,20,24H,10-11,14-15H2,1H3/p+1/b19-12+/t20-,22-/m0/s1
AuxInfo	1/1/N:22,1,2,3,4,5,6,7,8,17,19,15,9,18,16,10,11,12,13,20,14,21,23,25,24/E:(3,4)(6,7)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;s10w13;s14;;;s17;s13s18;s11s16s17s18;;s19s20s22;d14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s22;s22;s22;s25;s23;/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;-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;.3318,4.8405,0;-2.7426,-1.0473,0;
Duplicates	CHEMBL110319_p7;CHEMBL1969032_m1_p7;CHEMBL2005102_m1_p7;CHEMBL2008486_p7;CHEMBL2009148_p7;CHEMBL2111684_p7;CHEMBL3350264_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110319_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110319_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110319_p7.sdf