CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105594_p0 (5793)

Formula C₂₀H₂₃N₃O

MW 321.42

InChIKey WQTAFNUFMGEGDM-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 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 3.16608

PSA 48.29

MR 103.341

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 48.7917

PM7_Total_Energy_ev -3619.35136

PM7_Electronic_Energy_ev -27159.2896

PM7_Dipole_Debye 5.92116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.853

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 374.26

PM7_COSMO_Volue_cubic_ang 414.34

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 8.853

PM7_Energy_Gap_ev 8.034

PM7_Global_Hardness_ev 4.017

PM7_Global_Softness_ev 0.24894199651481205

PM7_Chemical_Potential_ev -4.836

PM7_Electronigativity_ev 4.836

PM7_Back_Donation_Energy_ev -1.00425

PM7_Electrophilicity_ev 2.9109902912621357

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

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCNCC3

Canonical_SMILES N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CCNCC1

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

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

AuxInfo 1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.9476,9.023,0;6.0845,7.523,0;5.217,9.0255,0;5.2139,7.0204,0;4.3464,8.5229,0;3.4774,6.0178,0;2.6099,7.5203,0;2.6069,5.5152,0;1.7394,7.0177,0;6.0816,8.523,0;4.3405,7.5178,0;3.4745,7.0178,0;1.7334,6.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;7.8136,9.523,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.5126,0;6.5178,7.2736,0;5.2177,9.5255,0;5.2154,6.5204,0;3.9142,8.7742,0;3.9108,5.7684,0;2.6106,8.0203,0;2.6083,5.0152,0;1.3071,7.269,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;.8674,-.9976,0;

Duplicates CHEMBL105594_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105594_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105594_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105594_p0.sdf

Formula	C₂₀H₂₃N₃O
MW	321.42
InChIKey	WQTAFNUFMGEGDM-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	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	3.16608
PSA	48.29
MR	103.341
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	48.7917
PM7_Total_Energy_ev	-3619.35136
PM7_Electronic_Energy_ev	-27159.2896
PM7_Dipole_Debye	5.92116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.853
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	374.26
PM7_COSMO_Volue_cubic_ang	414.34
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	8.853
PM7_Energy_Gap_ev	8.034
PM7_Global_Hardness_ev	4.017
PM7_Global_Softness_ev	0.24894199651481205
PM7_Chemical_Potential_ev	-4.836
PM7_Electronigativity_ev	4.836
PM7_Back_Donation_Energy_ev	-1.00425
PM7_Electrophilicity_ev	2.9109902912621357
OPENEYE_Name	4-[4-(3-piperazin-1-ylpropoxy)phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCNCC3
Canonical_SMILES	N#Cc1ccc(cc1)c1ccc(cc1)OCCCN1CCNCC1
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
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
AuxInfo	1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:6.9476,9.023,0;6.0845,7.523,0;5.217,9.0255,0;5.2139,7.0204,0;4.3464,8.5229,0;3.4774,6.0178,0;2.6099,7.5203,0;2.6069,5.5152,0;1.7394,7.0177,0;6.0816,8.523,0;4.3405,7.5178,0;3.4745,7.0178,0;1.7334,6.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,3.5126,0;.8674,2.5126,0;.8674,4.5126,0;7.8136,9.523,0;.8674,-.4976,0;.8674,1.5126,0;.8674,5.5126,0;6.5178,7.2736,0;5.2177,9.5255,0;5.2154,6.5204,0;3.9142,8.7742,0;3.9108,5.7684,0;2.6106,8.0203,0;2.6083,5.0152,0;1.3071,7.269,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,4.5126,0;1.3674,4.5126,0;.8674,-.9976,0;
Duplicates	CHEMBL105594_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105594_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105594_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105594_p0.sdf