CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105483_p0 (5690)

Formula C₂₃H₃₀N₂O₄

MW 398.5

InChIKey ZDLIRTGAWPEEKB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.781

PSA 51.24

MR 121.307

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.32993

PM7_Total_Energy_ev -4782.97323

PM7_Electronic_Energy_ev -38342.28435

PM7_Dipole_Debye 4.88654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.496

PM7_LUMO_Energy_ev 0.07

PM7_COSMO_Area_square_ang 450.57

PM7_COSMO_Volue_cubic_ang 497.71

PM7_Electron_Affinity_ev -0.07

PM7_Ionization_Energy_ev 8.496

PM7_Energy_Gap_ev 8.566

PM7_Global_Hardness_ev 4.283

PM7_Global_Softness_ev 0.23348120476301656

PM7_Chemical_Potential_ev -4.213

PM7_Electronigativity_ev 4.213

PM7_Back_Donation_Energy_ev -1.07075

PM7_Electrophilicity_ev 2.0720720289516694

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

SMILES c1cc(ccc1c2ccc(cc2)OCCCN3CCN(CC3)C(=O)OCC)OC

Canonical_SMILES CCOC(=O)N1CCN(CC1)CCCOc1ccc(cc1)c1ccc(cc1)OC

InChI 1/C23H30N2O4/c1-3-28-23(26)25-16-14-24(15-17-25)13-4-18-29-22-11-7-20(8-12-22)19-5-9-21(27-2)10-6-19/h5-12H,3-4,13-18H2,1-2H3

InChI_3D 1S/C23H30N2O4/c1-3-28-23(26)25-16-14-24(15-17-25)13-4-18-29-22-11-7-20(8-12-22)19-5-9-21(27-2)10-6-19/h5-12H,3-4,13-18H2,1-2H3

AuxInfo 1/0/N:18,19,22,20,1,2,3,4,5,6,7,8,21,16,17,14,15,23,9,10,11,12,13,25,24,26,27,29,28/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;;s14;s15;;;;s20;s18;s20;s13s14s15;s16s17s21;d13;s11s19;s12s23;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:4.3376,8.5178,0;5.2051,7.0153,0;3.4774,6.0178,0;2.6099,7.5203,0;5.2081,9.0204,0;6.0756,7.5179,0;2.6069,5.5152,0;1.7394,7.0177,0;4.3405,7.5178,0;3.4745,7.0178,0;6.0816,8.523,0;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;6.9476,10.023,0;.8674,3.5126,0;.8674,2.5126,0;1.7334,-2.9976,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;6.9476,9.023,0;.8674,5.5126,0;1.7334,-1.9976,0;3.9042,8.7672,0;5.2044,6.5153,0;3.9108,5.7684,0;2.6106,8.0203,0;5.2067,9.5204,0;6.5079,7.2666,0;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;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;6.4476,10.023,0;7.4476,10.023,0;6.9476,10.523,0;.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 CHEMBL105483_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105483_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105483_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105483_p0.sdf

Formula	C₂₃H₃₀N₂O₄
MW	398.5
InChIKey	ZDLIRTGAWPEEKB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.781
PSA	51.24
MR	121.307
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.32993
PM7_Total_Energy_ev	-4782.97323
PM7_Electronic_Energy_ev	-38342.28435
PM7_Dipole_Debye	4.88654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.496
PM7_LUMO_Energy_ev	0.07
PM7_COSMO_Area_square_ang	450.57
PM7_COSMO_Volue_cubic_ang	497.71
PM7_Electron_Affinity_ev	-0.07
PM7_Ionization_Energy_ev	8.496
PM7_Energy_Gap_ev	8.566
PM7_Global_Hardness_ev	4.283
PM7_Global_Softness_ev	0.23348120476301656
PM7_Chemical_Potential_ev	-4.213
PM7_Electronigativity_ev	4.213
PM7_Back_Donation_Energy_ev	-1.07075
PM7_Electrophilicity_ev	2.0720720289516694
OPENEYE_Name	ethyl 4-[3-[4-(4-methoxyphenyl)phenoxy]propyl]piperazine-1-carboxylate
SMILES	c1cc(ccc1c2ccc(cc2)OCCCN3CCN(CC3)C(=O)OCC)OC
Canonical_SMILES	CCOC(=O)N1CCN(CC1)CCCOc1ccc(cc1)c1ccc(cc1)OC
InChI	1/C23H30N2O4/c1-3-28-23(26)25-16-14-24(15-17-25)13-4-18-29-22-11-7-20(8-12-22)19-5-9-21(27-2)10-6-19/h5-12H,3-4,13-18H2,1-2H3
InChI_3D	1S/C23H30N2O4/c1-3-28-23(26)25-16-14-24(15-17-25)13-4-18-29-22-11-7-20(8-12-22)19-5-9-21(27-2)10-6-19/h5-12H,3-4,13-18H2,1-2H3
AuxInfo	1/0/N:18,19,22,20,1,2,3,4,5,6,7,8,21,16,17,14,15,23,9,10,11,12,13,25,24,26,27,29,28/E:(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)/rA:59nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;;;;s14;s15;;;;s20;s18;s20;s13s14s15;s16s17s21;d13;s11s19;s12s23;s13s22;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;/rC:4.3376,8.5178,0;5.2051,7.0153,0;3.4774,6.0178,0;2.6099,7.5203,0;5.2081,9.0204,0;6.0756,7.5179,0;2.6069,5.5152,0;1.7394,7.0177,0;4.3405,7.5178,0;3.4745,7.0178,0;6.0816,8.523,0;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;6.9476,10.023,0;.8674,3.5126,0;.8674,2.5126,0;1.7334,-2.9976,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;6.9476,9.023,0;.8674,5.5126,0;1.7334,-1.9976,0;3.9042,8.7672,0;5.2044,6.5153,0;3.9108,5.7684,0;2.6106,8.0203,0;5.2067,9.5204,0;6.5079,7.2666,0;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;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;6.4476,10.023,0;7.4476,10.023,0;6.9476,10.523,0;.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	CHEMBL105483_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105483_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105483_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105483_p0.sdf