CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105669_p0 (5882)

Formula C₂₄H₂₉N₃O₃

MW 407.51

InChIKey DCSHODGQAYSURK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 61

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 3.71

logP 3.95248

PSA 65.8

MR 124.496

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.6543

PM7_Total_Energy_ev -4783.18361

PM7_Electronic_Energy_ev -39324.09318

PM7_Dipole_Debye 7.72407

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.031

PM7_LUMO_Energy_ev -0.696

PM7_COSMO_Area_square_ang 459.53

PM7_COSMO_Volue_cubic_ang 517.37

PM7_Electron_Affinity_ev 0.696

PM7_Ionization_Energy_ev 9.031

PM7_Energy_Gap_ev 8.335

PM7_Global_Hardness_ev 4.1675

PM7_Global_Softness_ev 0.23995200959808038

PM7_Chemical_Potential_ev -4.8635

PM7_Electronigativity_ev 4.8635

PM7_Back_Donation_Energy_ev -1.041875

PM7_Electrophilicity_ev 2.837868296340732

OPENEYE_Name ethyl 4-[3-[4-(4-cyano-2-methyl-phenyl)phenoxy]propyl]piperazine-1-carboxylate

SMILES C(#N)c1ccc(c(c1)C)c2ccc(cc2)OCCCN3CCN(CC3)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CCN(CC1)CCCOc1ccc(cc1)c1ccc(cc1C)C#N

InChI 1/C24H29N3O3/c1-3-29-24(28)27-14-12-26(13-15-27)11-4-16-30-22-8-6-21(7-9-22)23-10-5-20(18-25)17-19(23)2/h5-10,17H,3-4,11-16H2,1-2H3

InChI_3D 1S/C24H29N3O3/c1-3-29-24(28)27-14-12-26(13-15-27)11-4-16-30-22-8-6-21(7-9-22)23-10-5-20(18-25)17-19(23)2/h5-10,17H,3-4,11-16H2,1-2H3

AuxInfo 1/0/N:20,19,23,21,2,4,5,6,7,3,22,17,18,15,16,24,8,1,12,9,10,13,11,14,25,27,26,28,30,29/E:(6,7)(8,9)(12,13)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;s1s2d8;s4d5;s3s10;s8d11;s6d7;;;;s15;s16;s12;;;s21;s20;s21;t1;s14s15s16;s17s18s22;d14;s13s24;s14s23;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-5.8511,9.4069,0;-4.1183,9.3981,0;-3.2523,8.898,0;-1.7426,6.0178,0;-.8751,7.5203,0;-.8721,5.5152,0;-.0046,7.0177,0;-4.9902,7.8979,0;-4.9873,8.9031,0;-1.7397,7.0178,0;-3.2552,7.8928,0;-4.1242,7.3877,0;.0014,6.0126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.1272,6.3877,0;1.7334,-3.9976,0;.8674,3.5126,0;.8674,2.5126,0;1.7334,-2.9976,0;.8674,4.5126,0;-6.7149,9.9107,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.8674,5.5126,0;1.7334,-1.9976,0;-4.1168,9.8981,0;-2.8189,9.1473,0;-2.176,5.7684,0;-.8758,8.0203,0;-.8735,5.0152,0;.4277,7.269,0;-5.4247,7.6505,0;-.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;-3.6272,6.3862,0;-4.6272,6.3891,0;-4.1286,5.8877,0;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 CHEMBL105669_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105669_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105669_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105669_p0.sdf

Formula	C₂₄H₂₉N₃O₃
MW	407.51
InChIKey	DCSHODGQAYSURK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	61
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	3.71
logP	3.95248
PSA	65.8
MR	124.496
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.6543
PM7_Total_Energy_ev	-4783.18361
PM7_Electronic_Energy_ev	-39324.09318
PM7_Dipole_Debye	7.72407
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.031
PM7_LUMO_Energy_ev	-0.696
PM7_COSMO_Area_square_ang	459.53
PM7_COSMO_Volue_cubic_ang	517.37
PM7_Electron_Affinity_ev	0.696
PM7_Ionization_Energy_ev	9.031
PM7_Energy_Gap_ev	8.335
PM7_Global_Hardness_ev	4.1675
PM7_Global_Softness_ev	0.23995200959808038
PM7_Chemical_Potential_ev	-4.8635
PM7_Electronigativity_ev	4.8635
PM7_Back_Donation_Energy_ev	-1.041875
PM7_Electrophilicity_ev	2.837868296340732
OPENEYE_Name	ethyl 4-[3-[4-(4-cyano-2-methyl-phenyl)phenoxy]propyl]piperazine-1-carboxylate
SMILES	C(#N)c1ccc(c(c1)C)c2ccc(cc2)OCCCN3CCN(CC3)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCN(CC1)CCCOc1ccc(cc1)c1ccc(cc1C)C#N
InChI	1/C24H29N3O3/c1-3-29-24(28)27-14-12-26(13-15-27)11-4-16-30-22-8-6-21(7-9-22)23-10-5-20(18-25)17-19(23)2/h5-10,17H,3-4,11-16H2,1-2H3
InChI_3D	1S/C24H29N3O3/c1-3-29-24(28)27-14-12-26(13-15-27)11-4-16-30-22-8-6-21(7-9-22)23-10-5-20(18-25)17-19(23)2/h5-10,17H,3-4,11-16H2,1-2H3
AuxInfo	1/0/N:20,19,23,21,2,4,5,6,7,3,22,17,18,15,16,24,8,1,12,9,10,13,11,14,25,27,26,28,30,29/E:(6,7)(8,9)(12,13)(14,15)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;s1s2d8;s4d5;s3s10;s8d11;s6d7;;;;s15;s16;s12;;;s21;s20;s21;t1;s14s15s16;s17s18s22;d14;s13s24;s14s23;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:-5.8511,9.4069,0;-4.1183,9.3981,0;-3.2523,8.898,0;-1.7426,6.0178,0;-.8751,7.5203,0;-.8721,5.5152,0;-.0046,7.0177,0;-4.9902,7.8979,0;-4.9873,8.9031,0;-1.7397,7.0178,0;-3.2552,7.8928,0;-4.1242,7.3877,0;.0014,6.0126,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.1272,6.3877,0;1.7334,-3.9976,0;.8674,3.5126,0;.8674,2.5126,0;1.7334,-2.9976,0;.8674,4.5126,0;-6.7149,9.9107,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.8674,5.5126,0;1.7334,-1.9976,0;-4.1168,9.8981,0;-2.8189,9.1473,0;-2.176,5.7684,0;-.8758,8.0203,0;-.8735,5.0152,0;.4277,7.269,0;-5.4247,7.6505,0;-.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;-3.6272,6.3862,0;-4.6272,6.3891,0;-4.1286,5.8877,0;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	CHEMBL105669_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105669_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105669_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105669_p0.sdf