CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109117 (9769)

Formula C₂₃H₂₇NO₂

MW 349.47

InChIKey ALRYLNXZUBATMZ-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 5.4987

PSA 50.19

MR 107.166

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.2219

PM7_Total_Energy_ev -3966.93211

PM7_Electronic_Energy_ev -33633.47745

PM7_Dipole_Debye 2.48246

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 377.17

PM7_COSMO_Volue_cubic_ang 454.95

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 3.2072214053309973

OPENEYE_Name 6-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)vinyl]pyridine-3-carboxylic acid

SMILES c1cc(ncc1C(=O)O)C(=C)c2cc3c(cc2C)C(CCC3(C)C)(C)C

Canonical_SMILES Cc1cc2c(cc1C(=C)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C

InChI 1/C23H27NO2/c1-14-11-18-19(23(5,6)10-9-22(18,3)4)12-17(14)15(2)20-8-7-16(13-24-20)21(25)26/h7-8,11-13H,2,9-10H2,1,3-6H3,(H,25,26)/f/h25H

InChI_3D 1S/C23H27NO2/c1-14-11-18-19(23(5,6)10-9-22(18,3)4)12-17(14)15(2)20-8-7-16(13-24-20)21(25)26/h7-8,11-13H,2,9-10H2,1,3-6H3,(H,25,26)

AuxInfo 1/1/N:19,12,22,23,20,21,1,2,16,15,4,3,5,10,13,6,7,9,8,11,14,18,17,24,25,26/E:(3,4)(5,6)(25,26)/F:19,12,22,23,20,21,1,2,16,15,4,3,5,10,13,6,7,9,8,11,14,18,17,24,26,25/E:(3,4)(5,6)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3;s3;s4d8;d4s7;s2;;s7s11d12;s6;;s15;s8s15;s9s16;s10;s17;s17;s18;s18;s5d11;d14;s14;s1;s2;s3;s4;s5;s12;s12;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:;-.8675,.4975,0;-.8759,4.2542,0;-2.6192,5.2572,0;.8675,1.5027,0;.8675,.4975,0;-1.7402,3.7501,0;-.8739,5.2558,0;-1.7463,5.7562,0;-2.6119,4.2517,0;-.8675,1.5027,0;-2.5995,1.4976,0;-1.735,2.0001,0;1.7328,-.0038,0;-.0093,6.7632,0;-.8817,7.2635,0;-.0093,5.7583,0;-1.7539,6.759,0;-4.1236,3.37,0;1.7139,6.0638,0;.5924,4.115,0;-2.7378,6.5801,0;-2.3575,8.4016,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;-.4426,4.0047,0;-3.0526,5.5065,0;1.3012,1.7514,0;-2.5981,.9976,0;-3.0333,1.7463,0;.1609,7.2333,0;.4832,6.6768,0;-1.2036,7.6461,0;-.5611,7.6473,0;-3.8716,2.9381,0;-4.3755,3.8019,0;-4.5555,3.118,0;1.6266,6.5561,0;1.8011,5.5715,0;2.2062,6.1511,0;1.0619,4.2869,0;.1228,3.9431,0;.7643,3.6454,0;-2.6484,6.0882,0;-2.8273,7.072,0;-3.2297,6.4907,0;-2.8268,8.2292,0;-1.8882,8.5741,0;-2.53,8.871,0;3.0322,.2444,0;

Duplicates CHEMBL109117

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109117.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109117.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109117.sdf

Formula	C₂₃H₂₇NO₂
MW	349.47
InChIKey	ALRYLNXZUBATMZ-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	5.4987
PSA	50.19
MR	107.166
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.2219
PM7_Total_Energy_ev	-3966.93211
PM7_Electronic_Energy_ev	-33633.47745
PM7_Dipole_Debye	2.48246
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	377.17
PM7_COSMO_Volue_cubic_ang	454.95
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	3.2072214053309973
OPENEYE_Name	6-[1-(1,1,4,4,7-pentamethyltetralin-6-yl)vinyl]pyridine-3-carboxylic acid
SMILES	c1cc(ncc1C(=O)O)C(=C)c2cc3c(cc2C)C(CCC3(C)C)(C)C
Canonical_SMILES	Cc1cc2c(cc1C(=C)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C
InChI	1/C23H27NO2/c1-14-11-18-19(23(5,6)10-9-22(18,3)4)12-17(14)15(2)20-8-7-16(13-24-20)21(25)26/h7-8,11-13H,2,9-10H2,1,3-6H3,(H,25,26)/f/h25H
InChI_3D	1S/C23H27NO2/c1-14-11-18-19(23(5,6)10-9-22(18,3)4)12-17(14)15(2)20-8-7-16(13-24-20)21(25)26/h7-8,11-13H,2,9-10H2,1,3-6H3,(H,25,26)
AuxInfo	1/1/N:19,12,22,23,20,21,1,2,16,15,4,3,5,10,13,6,7,9,8,11,14,18,17,24,25,26/E:(3,4)(5,6)(25,26)/F:19,12,22,23,20,21,1,2,16,15,4,3,5,10,13,6,7,9,8,11,14,18,17,24,26,25/E:(3,4)(5,6)/rA:53nCCCCCCCCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1d5;d3;s3;s4d8;d4s7;s2;;s7s11d12;s6;;s15;s8s15;s9s16;s10;s17;s17;s18;s18;s5d11;d14;s14;s1;s2;s3;s4;s5;s12;s12;s15;s15;s16;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s26;/rC:;-.8675,.4975,0;-.8759,4.2542,0;-2.6192,5.2572,0;.8675,1.5027,0;.8675,.4975,0;-1.7402,3.7501,0;-.8739,5.2558,0;-1.7463,5.7562,0;-2.6119,4.2517,0;-.8675,1.5027,0;-2.5995,1.4976,0;-1.735,2.0001,0;1.7328,-.0038,0;-.0093,6.7632,0;-.8817,7.2635,0;-.0093,5.7583,0;-1.7539,6.759,0;-4.1236,3.37,0;1.7139,6.0638,0;.5924,4.115,0;-2.7378,6.5801,0;-2.3575,8.4016,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;0,-.5,0;-1.3001,.2469,0;-.4426,4.0047,0;-3.0526,5.5065,0;1.3012,1.7514,0;-2.5981,.9976,0;-3.0333,1.7463,0;.1609,7.2333,0;.4832,6.6768,0;-1.2036,7.6461,0;-.5611,7.6473,0;-3.8716,2.9381,0;-4.3755,3.8019,0;-4.5555,3.118,0;1.6266,6.5561,0;1.8011,5.5715,0;2.2062,6.1511,0;1.0619,4.2869,0;.1228,3.9431,0;.7643,3.6454,0;-2.6484,6.0882,0;-2.8273,7.072,0;-3.2297,6.4907,0;-2.8268,8.2292,0;-1.8882,8.5741,0;-2.53,8.871,0;3.0322,.2444,0;
Duplicates	CHEMBL109117
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109117.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109117.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109117.sdf