CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105268_p0 (5468)

Formula C₂₃H₂₇N₃O₃

MW 393.48

InChIKey QWIRSRRDSYVSEG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.41

logP 3.64408

PSA 65.8

MR 119.53

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.02345

PM7_Total_Energy_ev -4633.05612

PM7_Electronic_Energy_ev -36917.24856

PM7_Dipole_Debye 4.95699

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.762

PM7_COSMO_Area_square_ang 445.23

PM7_COSMO_Volue_cubic_ang 493.69

PM7_Electron_Affinity_ev 0.762

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -4.883

PM7_Electronigativity_ev 4.883

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 2.8929494054841056

OPENEYE_Name ethyl 4-[3-[4-(3-cyanophenyl)phenoxy]propyl]piperazine-1-carboxylate

SMILES C(#N)c1cccc(c1)c2ccc(cc2)OCCCN3CCN(CC3)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CCN(CC1)CCCOc1ccc(cc1)c1cccc(c1)C#N

InChI 1/C23H27N3O3/c1-2-28-23(27)26-14-12-25(13-15-26)11-4-16-29-22-9-7-20(8-10-22)21-6-3-5-19(17-21)18-24/h3,5-10,17H,2,4,11-16H2,1H3

InChI_3D 1S/C23H27N3O3/c1-2-28-23(27)26-14-12-25(13-15-26)11-4-16-29-22-9-7-20(8-10-22)21-6-3-5-19(17-21)18-24/h3,5-10,17H,2,4,11-16H2,1H3

AuxInfo 1/0/N:19,22,2,20,3,4,5,6,7,8,21,17,18,15,16,23,9,1,10,11,12,13,14,24,26,25,27,29,28/E:(7,8)(9,10)(12,13)(14,15)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;;s1s3d9;s5d6;d4s9s11;s7d8;;;;s15;s16;;;s20;s19;s20;t1;s14s15s16;s17s18s21;d14;s13s23;s14s22;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:5.2184,10.0255,0;6.0845,7.523,0;6.0816,8.523,0;5.2139,7.0204,0;3.4774,6.0178,0;2.6099,7.5203,0;2.6069,5.5152,0;1.7394,7.0177,0;4.3464,8.5229,0;5.217,9.0255,0;3.4745,7.0178,0;4.3405,7.5178,0;1.7334,6.0126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.8674,3.5126,0;.8674,2.5126,0;1.7334,-2.9976,0;.8674,4.5126,0;5.2199,11.0255,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.8674,5.5126,0;1.7334,-1.9976,0;6.5178,7.2736,0;6.5146,8.773,0;5.2154,6.5204,0;3.9108,5.7684,0;2.6106,8.0203,0;2.6083,5.0152,0;1.3071,7.269,0;3.9142,8.7742,0;-.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;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.3674,4.5126,0;1.3674,4.5126,0;

Duplicates CHEMBL105268_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105268_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105268_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105268_p0.sdf

Formula	C₂₃H₂₇N₃O₃
MW	393.48
InChIKey	QWIRSRRDSYVSEG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.41
logP	3.64408
PSA	65.8
MR	119.53
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.02345
PM7_Total_Energy_ev	-4633.05612
PM7_Electronic_Energy_ev	-36917.24856
PM7_Dipole_Debye	4.95699
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.762
PM7_COSMO_Area_square_ang	445.23
PM7_COSMO_Volue_cubic_ang	493.69
PM7_Electron_Affinity_ev	0.762
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-4.883
PM7_Electronigativity_ev	4.883
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	2.8929494054841056
OPENEYE_Name	ethyl 4-[3-[4-(3-cyanophenyl)phenoxy]propyl]piperazine-1-carboxylate
SMILES	C(#N)c1cccc(c1)c2ccc(cc2)OCCCN3CCN(CC3)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCN(CC1)CCCOc1ccc(cc1)c1cccc(c1)C#N
InChI	1/C23H27N3O3/c1-2-28-23(27)26-14-12-25(13-15-26)11-4-16-29-22-9-7-20(8-10-22)21-6-3-5-19(17-21)18-24/h3,5-10,17H,2,4,11-16H2,1H3
InChI_3D	1S/C23H27N3O3/c1-2-28-23(27)26-14-12-25(13-15-26)11-4-16-29-22-9-7-20(8-10-22)21-6-3-5-19(17-21)18-24/h3,5-10,17H,2,4,11-16H2,1H3
AuxInfo	1/0/N:19,22,2,20,3,4,5,6,7,8,21,17,18,15,16,23,9,1,10,11,12,13,14,24,26,25,27,29,28/E:(7,8)(9,10)(12,13)(14,15)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;d5;s6;;s1s3d9;s5d6;d4s9s11;s7d8;;;;s15;s16;;;s20;s19;s20;t1;s14s15s16;s17s18s21;d14;s13s23;s14s22;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:5.2184,10.0255,0;6.0845,7.523,0;6.0816,8.523,0;5.2139,7.0204,0;3.4774,6.0178,0;2.6099,7.5203,0;2.6069,5.5152,0;1.7394,7.0177,0;4.3464,8.5229,0;5.217,9.0255,0;3.4745,7.0178,0;4.3405,7.5178,0;1.7334,6.0126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.8674,3.5126,0;.8674,2.5126,0;1.7334,-2.9976,0;.8674,4.5126,0;5.2199,11.0255,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.8674,5.5126,0;1.7334,-1.9976,0;6.5178,7.2736,0;6.5146,8.773,0;5.2154,6.5204,0;3.9108,5.7684,0;2.6106,8.0203,0;2.6083,5.0152,0;1.3071,7.269,0;3.9142,8.7742,0;-.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;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.3674,4.5126,0;1.3674,4.5126,0;
Duplicates	CHEMBL105268_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105268_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105268_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105268_p0.sdf