CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109124_p0 (9780)

Formula C₂₃H₂₅NO₂

MW 347.46

InChIKey QZJJWXHOVZHRTH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.19

logP 4.0215

PSA 29.54

MR 108.634

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.57455

PM7_Total_Energy_ev -3938.25415

PM7_Electronic_Energy_ev -33602.24682

PM7_Dipole_Debye 1.11249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 364.55

PM7_COSMO_Volue_cubic_ang 439.02

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 8.466

PM7_Global_Hardness_ev 4.233

PM7_Global_Softness_ev 0.23623907394283014

PM7_Chemical_Potential_ev -4.491

PM7_Electronigativity_ev 4.491

PM7_Back_Donation_Energy_ev -1.05825

PM7_Electrophilicity_ev 2.3823625088589653

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

SMILES c1ccc(cc1)C=C2C(=O)CC3(CCN(C2C3)C)c4cccc(c4)OC

Canonical_SMILES COc1cccc(c1)[C@]12CCN([C@@H](C2)/C(=Cc2ccccc2)/C(=O)C1)C

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

InChI_3D 1S/C23H25NO2/c1-24-12-11-23(18-9-6-10-19(14-18)26-2)15-21(24)20(22(25)16-23)13-17-7-4-3-5-8-17/h3-10,13-14,21H,11-12,15-16H2,1-2H3/b20-13+/t21-,23-/m0/s1

AuxInfo 1/0/N:22,23,1,2,3,4,5,6,7,8,17,19,15,9,18,16,10,11,12,13,20,14,21,24,25,26/E:(4,5)(7,8)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;s10w13;s14;;;s17;s13s18;s11s16s17s18;;;s19s20s22;d14;s12s23;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;/rC:-.5579,-5.272,0;-1.2799,-4.5801,0;.404,-4.9983,0;-2.261,3.7919,0;-1.0376,-3.6045,0;.6463,-4.0227,0;-2.2414,2.7921,0;-1.399,4.309,0;-.5065,2.8211,0;-.0733,-3.3209,0;-1.3685,2.3041,0;-.5174,3.8262,0;-.3714,-.9285,0;;.3486,-1.6225,0;-.4065,.9296,0;-2.2848,.9024,0;-.9657,-.0215,0;-2.6548,-.0422,0;-1.2989,-1.3396,0;-1.3533,1.3042,0;-2.9402,-1.6938,0;1.2144,3.8551,0;-2.2483,-.9718,0;.9999,.0159,0;.3402,4.3406,0;-.6784,-5.7573,0;-1.7602,-4.719,0;.7634,-5.3458,0;-2.6985,4.034,0;-1.3986,-3.2586,0;1.1272,-3.8859,0;-2.6702,2.5349,0;-1.4088,4.8089,0;-.0701,2.5771,0;.8291,-1.4843,0;-.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;-2.5792,-2.0398,0;-3.3012,-1.3479,0;-3.2861,-2.0548,0;.9717,3.418,0;1.4572,4.2923,0;1.6516,3.6124,0;

Duplicates CHEMBL109124_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109124_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109124_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109124_p0.sdf

Formula	C₂₃H₂₅NO₂
MW	347.46
InChIKey	QZJJWXHOVZHRTH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.19
logP	4.0215
PSA	29.54
MR	108.634
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.57455
PM7_Total_Energy_ev	-3938.25415
PM7_Electronic_Energy_ev	-33602.24682
PM7_Dipole_Debye	1.11249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	364.55
PM7_COSMO_Volue_cubic_ang	439.02
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	8.466
PM7_Global_Hardness_ev	4.233
PM7_Global_Softness_ev	0.23623907394283014
PM7_Chemical_Potential_ev	-4.491
PM7_Electronigativity_ev	4.491
PM7_Back_Donation_Energy_ev	-1.05825
PM7_Electrophilicity_ev	2.3823625088589653
OPENEYE_Name	(1~{S},2~{S},5~{S},8~{E})-8-benzylidene-5-(3-methoxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
SMILES	c1ccc(cc1)C=C2C(=O)CC3(CCN(C2C3)C)c4cccc(c4)OC
Canonical_SMILES	COc1cccc(c1)[C@]12CCN([C@@H](C2)/C(=Cc2ccccc2)/C(=O)C1)C
InChI	1/C23H25NO2/c1-24-12-11-23(18-9-6-10-19(14-18)26-2)15-21(24)20(22(25)16-23)13-17-7-4-3-5-8-17/h3-10,13-14,21H,11-12,15-16H2,1-2H3
InChI_3D	1S/C23H25NO2/c1-24-12-11-23(18-9-6-10-19(14-18)26-2)15-21(24)20(22(25)16-23)13-17-7-4-3-5-8-17/h3-10,13-14,21H,11-12,15-16H2,1-2H3/b20-13+/t21-,23-/m0/s1
AuxInfo	1/0/N:22,23,1,2,3,4,5,6,7,8,17,19,15,9,18,16,10,11,12,13,20,14,21,24,25,26/E:(4,5)(7,8)/rA:51cCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s13;s10w13;s14;;;s17;s13s18;s11s16s17s18;;;s19s20s22;d14;s12s23;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;/rC:-.5579,-5.272,0;-1.2799,-4.5801,0;.404,-4.9983,0;-2.261,3.7919,0;-1.0376,-3.6045,0;.6463,-4.0227,0;-2.2414,2.7921,0;-1.399,4.309,0;-.5065,2.8211,0;-.0733,-3.3209,0;-1.3685,2.3041,0;-.5174,3.8262,0;-.3714,-.9285,0;;.3486,-1.6225,0;-.4065,.9296,0;-2.2848,.9024,0;-.9657,-.0215,0;-2.6548,-.0422,0;-1.2989,-1.3396,0;-1.3533,1.3042,0;-2.9402,-1.6938,0;1.2144,3.8551,0;-2.2483,-.9718,0;.9999,.0159,0;.3402,4.3406,0;-.6784,-5.7573,0;-1.7602,-4.719,0;.7634,-5.3458,0;-2.6985,4.034,0;-1.3986,-3.2586,0;1.1272,-3.8859,0;-2.6702,2.5349,0;-1.4088,4.8089,0;-.0701,2.5771,0;.8291,-1.4843,0;-.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;-2.5792,-2.0398,0;-3.3012,-1.3479,0;-3.2861,-2.0548,0;.9717,3.418,0;1.4572,4.2923,0;1.6516,3.6124,0;
Duplicates	CHEMBL109124_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109124_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109124_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109124_p0.sdf