CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109249_p7 (9927)

Formula C₂₁H₂₀NO

MW 302.4

InChIKey FRSBYJSARNVZCX-RFWSEEESNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.38

logP 5.3184

PSA 17.58

MR 99.3217

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 202.41483

PM7_Total_Energy_ev -3322.65527

PM7_Electronic_Energy_ev -25325.51148

PM7_Dipole_Debye 19.48119

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.239

PM7_LUMO_Energy_ev -4.37

PM7_COSMO_Area_square_ang 334.08

PM7_COSMO_Volue_cubic_ang 371.88

PM7_Electron_Affinity_ev 4.37

PM7_Ionization_Energy_ev 11.239

PM7_Energy_Gap_ev 6.869

PM7_Global_Hardness_ev 3.4345

PM7_Global_Softness_ev 0.29116319697190274

PM7_Chemical_Potential_ev -7.8045

PM7_Electronigativity_ev 7.8045

PM7_Back_Donation_Energy_ev -0.858625

PM7_Electrophilicity_ev 8.867407228126364

OPENEYE_Name 3-(5-phenylbenzofuran-2-yl)-1-azoniabicyclo[2.2.2]oct-2-ene

SMILES c1ccc(cc1)c2ccc3c(c2)cc(o3)C4=C[NH+]5CCC4CC5

Canonical_SMILES c1ccc(cc1)c1ccc2c(c1)cc(o2)C1=C[NH+]2CC[C@H]1CC2

InChI 1/C21H19NO/c1-2-4-15(5-3-1)17-6-7-20-18(12-17)13-21(23-20)19-14-22-10-8-16(19)9-11-22/h1-7,12-14,16H,8-11H2/p+1/fC21H20NO/h22H/q+1

InChI_3D 1S/C21H19NO/c1-2-4-15(5-3-1)17-6-7-20-18(12-17)13-21(23-20)19-14-22-10-8-16(19)9-11-22/h1-7,12-14,16H,8-11H2/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,17,18,19,20,8,9,15,11,21,12,10,16,13,14,22,23/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8s9;d4s5;s6d8s11;s7d10;d9;;s14d15;;;s17;s18;s16s17s18;s15s19s20;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:7.7757,-1.4013,0;7.3576,-2.3098,0;7.2028,-.5817,0;6.3564,-2.3994,0;6.2016,-.6714,0;4.3529,-2.5817,0;3.3515,-2.6759,0;4.2005,-.8523,0;2.4671,-.2497,0;3.2041,-.9361,0;5.7734,-1.5807,0;4.7774,-1.6699,0;2.779,-1.8491,0;1.5865,-.7385,0;.0282,1.4032,0;;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;1.7794,-1.7268,0;8.2738,-1.3567,0;7.6459,-2.7183,0;7.4139,-.1284,0;6.1474,-2.8536,0;5.9152,-.2615,0;4.6411,-2.9903,0;3.1405,-3.1292,0;4.4118,-.3991,0;2.5278,.2466,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;-.7521,2.6473,0;

Duplicates CHEMBL109249_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109249_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109249_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109249_p7.sdf

Formula	C₂₁H₂₀NO
MW	302.4
InChIKey	FRSBYJSARNVZCX-RFWSEEESNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.38
logP	5.3184
PSA	17.58
MR	99.3217
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	202.41483
PM7_Total_Energy_ev	-3322.65527
PM7_Electronic_Energy_ev	-25325.51148
PM7_Dipole_Debye	19.48119
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.239
PM7_LUMO_Energy_ev	-4.37
PM7_COSMO_Area_square_ang	334.08
PM7_COSMO_Volue_cubic_ang	371.88
PM7_Electron_Affinity_ev	4.37
PM7_Ionization_Energy_ev	11.239
PM7_Energy_Gap_ev	6.869
PM7_Global_Hardness_ev	3.4345
PM7_Global_Softness_ev	0.29116319697190274
PM7_Chemical_Potential_ev	-7.8045
PM7_Electronigativity_ev	7.8045
PM7_Back_Donation_Energy_ev	-0.858625
PM7_Electrophilicity_ev	8.867407228126364
OPENEYE_Name	3-(5-phenylbenzofuran-2-yl)-1-azoniabicyclo[2.2.2]oct-2-ene
SMILES	c1ccc(cc1)c2ccc3c(c2)cc(o3)C4=C[NH+]5CCC4CC5
Canonical_SMILES	c1ccc(cc1)c1ccc2c(c1)cc(o2)C1=C[NH+]2CC[C@H]1CC2
InChI	1/C21H19NO/c1-2-4-15(5-3-1)17-6-7-20-18(12-17)13-21(23-20)19-14-22-10-8-16(19)9-11-22/h1-7,12-14,16H,8-11H2/p+1/fC21H20NO/h22H/q+1
InChI_3D	1S/C21H19NO/c1-2-4-15(5-3-1)17-6-7-20-18(12-17)13-21(23-20)19-14-22-10-8-16(19)9-11-22/h1-7,12-14,16H,8-11H2/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,17,18,19,20,8,9,15,11,21,12,10,16,13,14,22,23/E:(2,3)(4,5)(8,9)(10,11)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;s8s9;d4s5;s6d8s11;s7d10;d9;;s14d15;;;s17;s18;s16s17s18;s15s19s20;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:7.7757,-1.4013,0;7.3576,-2.3098,0;7.2028,-.5817,0;6.3564,-2.3994,0;6.2016,-.6714,0;4.3529,-2.5817,0;3.3515,-2.6759,0;4.2005,-.8523,0;2.4671,-.2497,0;3.2041,-.9361,0;5.7734,-1.5807,0;4.7774,-1.6699,0;2.779,-1.8491,0;1.5865,-.7385,0;.0282,1.4032,0;;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;-.7521,2.1473,0;1.7794,-1.7268,0;8.2738,-1.3567,0;7.6459,-2.7183,0;7.4139,-.1284,0;6.1474,-2.8536,0;5.9152,-.2615,0;4.6411,-2.9903,0;3.1405,-3.1292,0;4.4118,-.3991,0;2.5278,.2466,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;-.7521,2.6473,0;
Duplicates	CHEMBL109249_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109249_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109249_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109249_p7.sdf