CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105952_p0_t1 (6222)

Formula C₂₂H₂₈N₃O₅

MW 414.48

InChIKey KNMJAZUTBMPTPA-BLEJRRNKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 58

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 60

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 4.418

PSA 89.03

MR 124.6

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.90079

PM7_Total_Energy_ev -5105.43285

PM7_Electronic_Energy_ev -40438.69239

PM7_Dipole_Debye 15.35683

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.27

PM7_LUMO_Energy_ev -4.132

PM7_COSMO_Area_square_ang 449.69

PM7_COSMO_Volue_cubic_ang 505.97

PM7_Electron_Affinity_ev 4.132

PM7_Ionization_Energy_ev 11.27

PM7_Energy_Gap_ev 7.138

PM7_Global_Hardness_ev 3.569

PM7_Global_Softness_ev 0.2801905295601009

PM7_Chemical_Potential_ev -7.701

PM7_Electronigativity_ev 7.701

PM7_Back_Donation_Energy_ev -0.89225

PM7_Electrophilicity_ev 8.308405855982068

OPENEYE_Name ethyl 4-[3-[4-(2-nitrophenyl)phenoxy]propyl]piperazin-4-ium-1-carboxylate

SMILES c1ccc(c(c1)c2ccc(cc2)OCCC[NH+]3CCN(CC3)C(=O)OCC)N(=O)=O

Canonical_SMILES CCOC(=O)N1CC[NH+](CC1)CCCOc1ccc(cc1)c1ccccc1N(=O)=O

InChI 1/C22H27N3O5/c1-2-29-22(26)24-15-13-23(14-16-24)12-5-17-30-19-10-8-18(9-11-19)20-6-3-4-7-21(20)25(27)28/h3-4,6-11H,2,5,12-17H2,1H3/p+1/fC22H28N3O5/h23H/q+1

InChI_3D 1S/C22H27N3O5/c1-2-29-22(26)24-15-13-23(14-16-24)12-5-17-30-19-10-8-18(9-11-19)20-6-3-4-7-21(20)25(27)28/h3-4,6-11H,2,5,12-17H2,1H3/p+1

AuxInfo 1/1/N:18,21,1,2,19,3,6,4,5,7,8,20,16,17,14,15,22,9,12,10,11,13,25,23,24,26,27,28,30,29/E:(8,9)(10,11)(13,14)(15,16)(27,28)/F:m/E:m/CRV:25.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;d6s10;s7d8;;;;s14;s15;;;s19;s18;s19;s13s14s15;s11;s16s17s20;d13;d24;d24;s12s22;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-.883,11.3291,0;.1004,11.5104,0;-1.2232,10.3887,0;-.5222,7.2133,0;-2.1537,7.8036,0;.7503,10.7436,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.1687,7.9763,0;-.5733,9.6219,0;.4167,9.7954,0;-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;-.9043,3.6158,0;-.2601,2.851,0;1.7334,-2.9976,0;-1.5486,4.3806,0;.8674,-.4976,0;1.0633,9.0325,0;.8674,1.5126,0;.0014,-1.9976,0;2.0472,9.2109,0;.7258,8.0911,0;-2.1928,5.1454,0;1.7334,-1.9976,0;-1.2063,11.7106,0;.2685,11.9814,0;-1.7153,10.3002,0;-.0301,7.3018,0;-2.4753,8.1864,0;1.242,10.8342,0;-.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;-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 CHEMBL105952_p0_t1;CHEMBL105952_p7_t0;CHEMBL105952_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105952_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105952_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105952_p0_t1.sdf

Formula	C₂₂H₂₈N₃O₅
MW	414.48
InChIKey	KNMJAZUTBMPTPA-BLEJRRNKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	58
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	60
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	4.418
PSA	89.03
MR	124.6
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.90079
PM7_Total_Energy_ev	-5105.43285
PM7_Electronic_Energy_ev	-40438.69239
PM7_Dipole_Debye	15.35683
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.27
PM7_LUMO_Energy_ev	-4.132
PM7_COSMO_Area_square_ang	449.69
PM7_COSMO_Volue_cubic_ang	505.97
PM7_Electron_Affinity_ev	4.132
PM7_Ionization_Energy_ev	11.27
PM7_Energy_Gap_ev	7.138
PM7_Global_Hardness_ev	3.569
PM7_Global_Softness_ev	0.2801905295601009
PM7_Chemical_Potential_ev	-7.701
PM7_Electronigativity_ev	7.701
PM7_Back_Donation_Energy_ev	-0.89225
PM7_Electrophilicity_ev	8.308405855982068
OPENEYE_Name	ethyl 4-[3-[4-(2-nitrophenyl)phenoxy]propyl]piperazin-4-ium-1-carboxylate
SMILES	c1ccc(c(c1)c2ccc(cc2)OCCC[NH+]3CCN(CC3)C(=O)OCC)N(=O)=O
Canonical_SMILES	CCOC(=O)N1CC[NH+](CC1)CCCOc1ccc(cc1)c1ccccc1N(=O)=O
InChI	1/C22H27N3O5/c1-2-29-22(26)24-15-13-23(14-16-24)12-5-17-30-19-10-8-18(9-11-19)20-6-3-4-7-21(20)25(27)28/h3-4,6-11H,2,5,12-17H2,1H3/p+1/fC22H28N3O5/h23H/q+1
InChI_3D	1S/C22H27N3O5/c1-2-29-22(26)24-15-13-23(14-16-24)12-5-17-30-19-10-8-18(9-11-19)20-6-3-4-7-21(20)25(27)28/h3-4,6-11H,2,5,12-17H2,1H3/p+1
AuxInfo	1/1/N:18,21,1,2,19,3,6,4,5,7,8,20,16,17,14,15,22,9,12,10,11,13,25,23,24,26,27,28,30,29/E:(8,9)(10,11)(13,14)(15,16)(27,28)/F:m/E:m/CRV:25.5/rA:58nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;d6s10;s7d8;;;;s14;s15;;;s19;s18;s19;s13s14s15;s11;s16s17s20;d13;d24;d24;s12s22;s13s21;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:-.883,11.3291,0;.1004,11.5104,0;-1.2232,10.3887,0;-.5222,7.2133,0;-2.1537,7.8036,0;.7503,10.7436,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.1687,7.9763,0;-.5733,9.6219,0;.4167,9.7954,0;-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;-.9043,3.6158,0;-.2601,2.851,0;1.7334,-2.9976,0;-1.5486,4.3806,0;.8674,-.4976,0;1.0633,9.0325,0;.8674,1.5126,0;.0014,-1.9976,0;2.0472,9.2109,0;.7258,8.0911,0;-2.1928,5.1454,0;1.7334,-1.9976,0;-1.2063,11.7106,0;.2685,11.9814,0;-1.7153,10.3002,0;-.0301,7.3018,0;-2.4753,8.1864,0;1.242,10.8342,0;-.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;-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	CHEMBL105952_p0_t1;CHEMBL105952_p7_t0;CHEMBL105952_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105952_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105952_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105952_p0_t1.sdf