CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105594_p7 (5794)

Formula C₂₀H₂₄N₃O

MW 322.43

InChIKey WQTAFNUFMGEGDM-LSSJQFTPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.38028

PSA 52.87

MR 104.303

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 194.48086

PM7_Total_Energy_ev -3626.34999

PM7_Electronic_Energy_ev -27641.85128

PM7_Dipole_Debye 34.96676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.819

PM7_LUMO_Energy_ev -3.977

PM7_COSMO_Area_square_ang 372.61

PM7_COSMO_Volue_cubic_ang 420.95

PM7_Electron_Affinity_ev 3.977

PM7_Ionization_Energy_ev 10.819

PM7_Energy_Gap_ev 6.842

PM7_Global_Hardness_ev 3.421

PM7_Global_Softness_ev 0.29231218941829873

PM7_Chemical_Potential_ev -7.398

PM7_Electronigativity_ev 7.398

PM7_Back_Donation_Energy_ev -0.85525

PM7_Electrophilicity_ev 7.999182110494008

OPENEYE_Name 4-[4-(3-piperazin-4-ium-1-ylpropoxy)phenyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CC[NH2+]CC3

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CC[NH2+]CC1

InChI 1/C20H23N3O/c21-16-17-2-4-18(5-3-17)19-6-8-20(9-7-19)24-15-1-12-23-13-10-22-11-14-23/h2-9,22H,1,10-15H2/p+1/fC20H24N3O/h22H/q+1

InChI_3D 1S/C20H23N3O/c21-16-17-2-4-18(5-3-17)19-6-8-20(9-7-19)24-15-1-12-23-13-10-22-11-14-23/h2-9,22H,1,10-15H2/p+1

AuxInfo 1/1/N:18,2,3,4,5,6,7,8,9,14,15,19,16,17,20,1,10,11,12,13,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;;s14;s15;;s18;s18;t1;s14s15;s16s17s19;s13s20;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;/rC:-5.2128,-9.0131,0;-4.3497,-7.5131,0;-3.4822,-9.0156,0;-3.4791,-7.0105,0;-2.6116,-8.513,0;-1.7426,-6.0079,0;-.8751,-7.5104,0;-.8721,-5.5053,0;-.0046,-7.0078,0;-4.3468,-8.5131,0;-2.6057,-7.5079,0;-1.7397,-7.0079,0;.0014,-6.0027,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,-3.5027,0;.8674,-2.5027,0;.8674,-4.5027,0;-6.0788,-9.5131,0;.8674,.5075,0;.8674,-1.5027,0;.8674,-5.5027,0;-4.783,-7.2637,0;-3.4829,-9.5156,0;-3.4806,-6.5105,0;-2.1794,-8.7643,0;-2.176,-5.7585,0;-.8758,-8.0104,0;-.8735,-5.0053,0;.4277,-7.2591,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;1.3674,-3.5027,0;.3674,-3.5027,0;.3674,-2.5027,0;1.3674,-2.5027,0;1.3674,-4.5027,0;.3674,-4.5027,0;.5453,.8899,0;1.1895,.8899,0;

Duplicates CHEMBL105594_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105594_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105594_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105594_p7.sdf

Formula	C₂₀H₂₄N₃O
MW	322.43
InChIKey	WQTAFNUFMGEGDM-LSSJQFTPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.38028
PSA	52.87
MR	104.303
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	194.48086
PM7_Total_Energy_ev	-3626.34999
PM7_Electronic_Energy_ev	-27641.85128
PM7_Dipole_Debye	34.96676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.819
PM7_LUMO_Energy_ev	-3.977
PM7_COSMO_Area_square_ang	372.61
PM7_COSMO_Volue_cubic_ang	420.95
PM7_Electron_Affinity_ev	3.977
PM7_Ionization_Energy_ev	10.819
PM7_Energy_Gap_ev	6.842
PM7_Global_Hardness_ev	3.421
PM7_Global_Softness_ev	0.29231218941829873
PM7_Chemical_Potential_ev	-7.398
PM7_Electronigativity_ev	7.398
PM7_Back_Donation_Energy_ev	-0.85525
PM7_Electrophilicity_ev	7.999182110494008
OPENEYE_Name	4-[4-(3-piperazin-4-ium-1-ylpropoxy)phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CC[NH2+]CC3
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CC[NH2+]CC1
InChI	1/C20H23N3O/c21-16-17-2-4-18(5-3-17)19-6-8-20(9-7-19)24-15-1-12-23-13-10-22-11-14-23/h2-9,22H,1,10-15H2/p+1/fC20H24N3O/h22H/q+1
InChI_3D	1S/C20H23N3O/c21-16-17-2-4-18(5-3-17)19-6-8-20(9-7-19)24-15-1-12-23-13-10-22-11-14-23/h2-9,22H,1,10-15H2/p+1
AuxInfo	1/1/N:18,2,3,4,5,6,7,8,9,14,15,19,16,17,20,1,10,11,12,13,21,22,23,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)(13,14)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;;s14;s15;;s18;s18;t1;s14s15;s16s17s19;s13s20;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;/rC:-5.2128,-9.0131,0;-4.3497,-7.5131,0;-3.4822,-9.0156,0;-3.4791,-7.0105,0;-2.6116,-8.513,0;-1.7426,-6.0079,0;-.8751,-7.5104,0;-.8721,-5.5053,0;-.0046,-7.0078,0;-4.3468,-8.5131,0;-2.6057,-7.5079,0;-1.7397,-7.0079,0;.0014,-6.0027,0;;1.7348,0,0;0,-1.0051,0;1.7348,-1.0051,0;.8674,-3.5027,0;.8674,-2.5027,0;.8674,-4.5027,0;-6.0788,-9.5131,0;.8674,.5075,0;.8674,-1.5027,0;.8674,-5.5027,0;-4.783,-7.2637,0;-3.4829,-9.5156,0;-3.4806,-6.5105,0;-2.1794,-8.7643,0;-2.176,-5.7585,0;-.8758,-8.0104,0;-.8735,-5.0053,0;.4277,-7.2591,0;-.4922,-.0878,0;-.1728,.4692,0;1.9076,.4692,0;2.227,-.0878,0;-.1701,-1.4753,0;-.4925,-.9187,0;2.2273,-.9187,0;1.9049,-1.4753,0;1.3674,-3.5027,0;.3674,-3.5027,0;.3674,-2.5027,0;1.3674,-2.5027,0;1.3674,-4.5027,0;.3674,-4.5027,0;.5453,.8899,0;1.1895,.8899,0;
Duplicates	CHEMBL105594_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105594_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105594_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105594_p7.sdf