CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105483_p7 (5691)

Formula C₂₃H₃₁N₂O₄

MW 399.51

InChIKey ZDLIRTGAWPEEKB-GXVRGHGRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.5

logP 3.9952

PSA 52.44

MR 122.27

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.75969

PM7_Total_Energy_ev -4790.36872

PM7_Electronic_Energy_ev -40246.05306

PM7_Dipole_Debye 13.82453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.587

PM7_LUMO_Energy_ev -3.699

PM7_COSMO_Area_square_ang 438.97

PM7_COSMO_Volue_cubic_ang 505.92

PM7_Electron_Affinity_ev 3.699

PM7_Ionization_Energy_ev 10.587

PM7_Energy_Gap_ev 6.888

PM7_Global_Hardness_ev 3.444

PM7_Global_Softness_ev 0.29036004645760743

PM7_Chemical_Potential_ev -7.143

PM7_Electronigativity_ev 7.143

PM7_Back_Donation_Energy_ev -0.861

PM7_Electrophilicity_ev 7.407440331010453

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

SMILES c1cc(ccc1c2ccc(cc2)OCCC[NH+]3CCN(CC3)C(=O)OCC)OC

Canonical_SMILES CCOC(=O)N1CC[NH+](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/p+1/fC23H31N2O4/h24H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-1.475,9.6796,0;.1565,9.0893,0;-.5222,7.2133,0;-2.1537,7.8036,0;-1.133,10.6248,0;.4985,10.0345,0;-.8642,6.2681,0;-2.4957,6.8583,0;-.8285,8.9166,0;-1.1687,7.9763,0;-.1445,10.8071,0;-1.8526,6.0858,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;-.4486,12.5122,0;-.9043,3.6158,0;-.2601,2.851,0;1.7334,-2.9976,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.1957,11.7474,0;-2.1928,5.1454,0;1.7334,-1.9976,0;-1.9671,9.5911,0;.4781,8.7064,0;-.0301,7.3018,0;-2.4753,8.1864,0;-1.4562,11.0062,0;.991,10.1209,0;-.5409,5.8866,0;-2.9882,6.772,0;-.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;-.831,12.1901,0;-.0662,12.8344,0;-.7707,12.8946,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-1.931,4.0585,0;-1.1662,4.7027,0;1.1895,1.895,0;

Duplicates CHEMBL105483_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105483_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105483_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105483_p7.sdf

Formula	C₂₃H₃₁N₂O₄
MW	399.51
InChIKey	ZDLIRTGAWPEEKB-GXVRGHGRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.5
logP	3.9952
PSA	52.44
MR	122.27
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.75969
PM7_Total_Energy_ev	-4790.36872
PM7_Electronic_Energy_ev	-40246.05306
PM7_Dipole_Debye	13.82453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.587
PM7_LUMO_Energy_ev	-3.699
PM7_COSMO_Area_square_ang	438.97
PM7_COSMO_Volue_cubic_ang	505.92
PM7_Electron_Affinity_ev	3.699
PM7_Ionization_Energy_ev	10.587
PM7_Energy_Gap_ev	6.888
PM7_Global_Hardness_ev	3.444
PM7_Global_Softness_ev	0.29036004645760743
PM7_Chemical_Potential_ev	-7.143
PM7_Electronigativity_ev	7.143
PM7_Back_Donation_Energy_ev	-0.861
PM7_Electrophilicity_ev	7.407440331010453
OPENEYE_Name	ethyl 4-[3-[4-(4-methoxyphenyl)phenoxy]propyl]piperazin-4-ium-1-carboxylate
SMILES	c1cc(ccc1c2ccc(cc2)OCCC[NH+]3CCN(CC3)C(=O)OCC)OC
Canonical_SMILES	CCOC(=O)N1CC[NH+](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/p+1/fC23H31N2O4/h24H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/rC:-1.475,9.6796,0;.1565,9.0893,0;-.5222,7.2133,0;-2.1537,7.8036,0;-1.133,10.6248,0;.4985,10.0345,0;-.8642,6.2681,0;-2.4957,6.8583,0;-.8285,8.9166,0;-1.1687,7.9763,0;-.1445,10.8071,0;-1.8526,6.0858,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;-.4486,12.5122,0;-.9043,3.6158,0;-.2601,2.851,0;1.7334,-2.9976,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.1957,11.7474,0;-2.1928,5.1454,0;1.7334,-1.9976,0;-1.9671,9.5911,0;.4781,8.7064,0;-.0301,7.3018,0;-2.4753,8.1864,0;-1.4562,11.0062,0;.991,10.1209,0;-.5409,5.8866,0;-2.9882,6.772,0;-.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;-.831,12.1901,0;-.0662,12.8344,0;-.7707,12.8946,0;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-1.931,4.0585,0;-1.1662,4.7027,0;1.1895,1.895,0;
Duplicates	CHEMBL105483_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105483_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105483_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105483_p7.sdf