CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108530_p0 (9126)

Formula C₂₂H₂₃NO

MW 317.43

InChIKey DRTKYNKXTWRNKR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.81

logP 4.164

PSA 12.47

MR 104.02

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 77.49847

PM7_Total_Energy_ev -3491.712

PM7_Electronic_Energy_ev -25227.5373

PM7_Dipole_Debye 1.26201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.734

PM7_LUMO_Energy_ev -0.008

PM7_COSMO_Area_square_ang 383.18

PM7_COSMO_Volue_cubic_ang 409.65

PM7_Electron_Affinity_ev 0.008

PM7_Ionization_Energy_ev 8.734

PM7_Energy_Gap_ev 8.726

PM7_Global_Hardness_ev 4.363

PM7_Global_Softness_ev 0.22920009168003666

PM7_Chemical_Potential_ev -4.371

PM7_Electronigativity_ev 4.371

PM7_Back_Donation_Energy_ev -1.09075

PM7_Electrophilicity_ev 2.1895073344029337

OPENEYE_Name (1~{R})-1-[4-(4-methoxyphenyl)but-3-ynyl]-4-phenyl-3,6-dihydro-2~{H}-pyridine

SMILES C(#CCCN1CC=C(CC1)c2ccccc2)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)C#CCCN1CCC(=CC1)c1ccccc1

InChI 1/C22H23NO/c1-24-22-12-10-19(11-13-22)7-5-6-16-23-17-14-21(15-18-23)20-8-3-2-4-9-20/h2-4,8-14H,6,15-18H2,1H3

InChI_3D 1S/C22H23NO/c1-24-22-12-10-19(11-13-22)7-5-6-16-23-17-14-21(15-18-23)20-8-3-2-4-9-20/h2-4,8-14H,6,15-18H2,1H3

AuxInfo 1/0/N:20,3,4,5,2,21,1,8,9,6,7,10,11,15,18,22,17,19,12,13,16,14,23,24/E:(3,4)(8,9)(10,11)(12,13)/rA:47cCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;d6;s7;s1s6d7;d8s9;s10d11;;s13d15;s15;s16;s18;;s2;s21;s17s19s22;s14s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:0,6.0104,0;0,5.0104,0;0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,7.5079,0;.8675,7.5079,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,8.5131,0;.8675,8.5131,0;0,7.0104,0;0,-1,0;0,9.0208,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-.866,10.5208,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;0,10.0208,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3002,7.2573,0;1.3001,7.2573,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3013,8.7618,0;1.3012,8.7618,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.116,10.0878,0;-.616,10.9538,0;-1.299,10.7708,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL108530_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108530_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108530_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108530_p0.sdf

Formula	C₂₂H₂₃NO
MW	317.43
InChIKey	DRTKYNKXTWRNKR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.81
logP	4.164
PSA	12.47
MR	104.02
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	77.49847
PM7_Total_Energy_ev	-3491.712
PM7_Electronic_Energy_ev	-25227.5373
PM7_Dipole_Debye	1.26201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.734
PM7_LUMO_Energy_ev	-0.008
PM7_COSMO_Area_square_ang	383.18
PM7_COSMO_Volue_cubic_ang	409.65
PM7_Electron_Affinity_ev	0.008
PM7_Ionization_Energy_ev	8.734
PM7_Energy_Gap_ev	8.726
PM7_Global_Hardness_ev	4.363
PM7_Global_Softness_ev	0.22920009168003666
PM7_Chemical_Potential_ev	-4.371
PM7_Electronigativity_ev	4.371
PM7_Back_Donation_Energy_ev	-1.09075
PM7_Electrophilicity_ev	2.1895073344029337
OPENEYE_Name	(1~{R})-1-[4-(4-methoxyphenyl)but-3-ynyl]-4-phenyl-3,6-dihydro-2~{H}-pyridine
SMILES	C(#CCCN1CC=C(CC1)c2ccccc2)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)C#CCCN1CCC(=CC1)c1ccccc1
InChI	1/C22H23NO/c1-24-22-12-10-19(11-13-22)7-5-6-16-23-17-14-21(15-18-23)20-8-3-2-4-9-20/h2-4,8-14H,6,15-18H2,1H3
InChI_3D	1S/C22H23NO/c1-24-22-12-10-19(11-13-22)7-5-6-16-23-17-14-21(15-18-23)20-8-3-2-4-9-20/h2-4,8-14H,6,15-18H2,1H3
AuxInfo	1/0/N:20,3,4,5,2,21,1,8,9,6,7,10,11,15,18,22,17,19,12,13,16,14,23,24/E:(3,4)(8,9)(10,11)(12,13)/rA:47cCCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;d3;s3;;;s4;d5;d6;s7;s1s6d7;d8s9;s10d11;;s13d15;s15;s16;s18;;s2;s21;s17s19s22;s14s20;s3;s4;s5;s6;s7;s8;s9;s10;s11;s15;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;s22;/rC:0,6.0104,0;0,5.0104,0;0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;-.8675,7.5079,0;.8675,7.5079,0;-.8675,-1.5077,0;.8675,-1.5077,0;-.8675,8.5131,0;.8675,8.5131,0;0,7.0104,0;0,-1,0;0,9.0208,0;-.8675,.4975,0;;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;-.866,10.5208,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;0,10.0208,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;-1.3002,7.2573,0;1.3001,7.2573,0;-1.3012,-1.259,0;1.3012,-1.259,0;-1.3013,8.7618,0;1.3012,8.7618,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;-1.116,10.0878,0;-.616,10.9538,0;-1.299,10.7708,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL108530_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108530_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108530_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108530_p0.sdf