CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103623_p0 (3736)

Formula C₂₂H₂₃NO₂

MW 333.43

InChIKey NNHFTYXKYCVPFN-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.17

logP 4.163

PSA 40.54

MR 105.471

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.09388

PM7_Total_Energy_ev -3788.49153

PM7_Electronic_Energy_ev -29553.28035

PM7_Dipole_Debye 2.72351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.17

PM7_COSMO_Area_square_ang 373.04

PM7_COSMO_Volue_cubic_ang 429.08

PM7_Electron_Affinity_ev 0.17

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.775

PM7_Global_Hardness_ev 4.3875

PM7_Global_Softness_ev 0.22792022792022792

PM7_Chemical_Potential_ev -4.5575

PM7_Electronigativity_ev 4.5575

PM7_Back_Donation_Energy_ev -1.096875

PM7_Electrophilicity_ev 2.3670434472934474

OPENEYE_Name (1~{S})-1-(4,4-diphenylbut-3-enyl)-3,6-dihydro-2~{H}-pyridine-5-carboxylic acid

SMILES c1ccc(cc1)C(=CCCN2CC(=CCC2)C(=O)O)c3ccccc3

Canonical_SMILES OC(=O)C1=CCCN(C1)CCC=C(c1ccccc1)c1ccccc1

InChI 1/C22H23NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-14H,7-8,15-17H2,(H,24,25)/f/h24H

InChI_3D 1S/C22H23NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-14H,7-8,15-17H2,(H,24,25)

AuxInfo 1/1/N:1,2,3,4,5,6,18,21,7,8,9,10,13,15,20,22,19,11,12,14,16,17,23,24,25/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)(24,25)/F:1,2,3,4,5,6,18,21,7,8,9,10,13,15,20,22,19,11,12,14,16,17,23,25,24/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)/rA:48cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s11s12d15;s14;s13;s14;s18;s15;s21;s19s20s22;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:.866,8.5208,0;4.1226,3.6302,0;1.7335,8.0233,0;-.0015,8.0233,0;3.258,3.1277,0;4.1255,4.6302,0;1.7335,7.0181,0;-.0015,7.0181,0;2.3875,3.6303,0;3.255,5.1328,0;.866,6.5104,0;2.3816,4.6354,0;;-.8675,.4975,0;0,5.0104,0;.866,5.5104,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-2.5995,.495,0;-1.7313,-1.0038,0;.866,9.0208,0;4.5556,3.3802,0;2.1662,8.2739,0;-.4341,8.2739,0;3.2588,2.6277,0;4.5589,4.8796,0;2.1673,6.7694,0;-.4352,6.7694,0;1.9552,3.379,0;3.2565,5.6328,0;0,-.5,0;-.433,5.2604,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-2.164,-1.2544,0;

Duplicates CHEMBL103623_p0;CHEMBL556054_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103623_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103623_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103623_p0.sdf

Formula	C₂₂H₂₃NO₂
MW	333.43
InChIKey	NNHFTYXKYCVPFN-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.17
logP	4.163
PSA	40.54
MR	105.471
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.09388
PM7_Total_Energy_ev	-3788.49153
PM7_Electronic_Energy_ev	-29553.28035
PM7_Dipole_Debye	2.72351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.17
PM7_COSMO_Area_square_ang	373.04
PM7_COSMO_Volue_cubic_ang	429.08
PM7_Electron_Affinity_ev	0.17
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.775
PM7_Global_Hardness_ev	4.3875
PM7_Global_Softness_ev	0.22792022792022792
PM7_Chemical_Potential_ev	-4.5575
PM7_Electronigativity_ev	4.5575
PM7_Back_Donation_Energy_ev	-1.096875
PM7_Electrophilicity_ev	2.3670434472934474
OPENEYE_Name	(1~{S})-1-(4,4-diphenylbut-3-enyl)-3,6-dihydro-2~{H}-pyridine-5-carboxylic acid
SMILES	c1ccc(cc1)C(=CCCN2CC(=CCC2)C(=O)O)c3ccccc3
Canonical_SMILES	OC(=O)C1=CCCN(C1)CCC=C(c1ccccc1)c1ccccc1
InChI	1/C22H23NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-14H,7-8,15-17H2,(H,24,25)/f/h24H
InChI_3D	1S/C22H23NO2/c24-22(25)20-13-7-15-23(17-20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-14H,7-8,15-17H2,(H,24,25)
AuxInfo	1/1/N:1,2,3,4,5,6,18,21,7,8,9,10,13,15,20,22,19,11,12,14,16,17,23,24,25/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)(24,25)/F:1,2,3,4,5,6,18,21,7,8,9,10,13,15,20,22,19,11,12,14,16,17,23,25,24/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)/rA:48cCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;;s11s12d15;s14;s13;s14;s18;s15;s21;s19s20s22;d17;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s15;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:.866,8.5208,0;4.1226,3.6302,0;1.7335,8.0233,0;-.0015,8.0233,0;3.258,3.1277,0;4.1255,4.6302,0;1.7335,7.0181,0;-.0015,7.0181,0;2.3875,3.6303,0;3.255,5.1328,0;.866,6.5104,0;2.3816,4.6354,0;;-.8675,.4975,0;0,5.0104,0;.866,5.5104,0;-1.7328,-.0038,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;0,3.0104,0;0,2.0104,0;-2.5995,.495,0;-1.7313,-1.0038,0;.866,9.0208,0;4.5556,3.3802,0;2.1662,8.2739,0;-.4341,8.2739,0;3.2588,2.6277,0;4.5589,4.8796,0;2.1673,6.7694,0;-.4352,6.7694,0;1.9552,3.379,0;3.2565,5.6328,0;0,-.5,0;-.433,5.2604,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;-2.164,-1.2544,0;
Duplicates	CHEMBL103623_p0;CHEMBL556054_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103623_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103623_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103623_p0.sdf