CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105952_p0_t0 (6221)

Formula C₂₂H₂₇N₃O₅

MW 413.47

InChIKey KNMJAZUTBMPTPA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

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 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.95

logP 4.0952

PSA 91.67

MR 122.057

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -78.69096

PM7_Total_Energy_ev -5098.30815

PM7_Electronic_Energy_ev -41376.94433

PM7_Dipole_Debye 6.4096

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.897

PM7_LUMO_Energy_ev -0.758

PM7_COSMO_Area_square_ang 444.57

PM7_COSMO_Volue_cubic_ang 501.33

PM7_Electron_Affinity_ev 0.758

PM7_Ionization_Energy_ev 8.897

PM7_Energy_Gap_ev 8.139

PM7_Global_Hardness_ev 4.0695

PM7_Global_Softness_ev 0.24573043371421552

PM7_Chemical_Potential_ev -4.8275

PM7_Electronigativity_ev 4.8275

PM7_Back_Donation_Energy_ev -1.017375

PM7_Electrophilicity_ev 2.8633439304582873

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

SMILES c1ccc(c(c1)c2ccc(cc2)OCCCN3CCN(CC3)C(=O)OCC)[N+](=O)[O-]

Canonical_SMILES CCOC(=O)N1CCN(CC1)CCCOc1ccc(cc1)c1ccccc1[N](=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

InChI_3D 1S/C22H28N3O5/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,(H,27,28)

AuxInfo 1/0/N:18,21,1,2,19,3,6,4,5,7,8,20,16,17,14,15,22,9,12,10,11,13,24,23,25,27,26,28,30,29/E:(8,9)(10,11)(13,14)(15,16)(27,28)/CRV:25.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;d6s10;s7d8;;;;s14;s15;;;s19;s18;s19;s13s14s15;s16s17s20;s11;s25;d13;d25;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;/rC:5.8531,9.3981,0;6.7221,8.9031,0;4.9871,8.898,0;3.4774,6.0178,0;2.6099,7.5203,0;6.725,7.8979,0;2.6069,5.5152,0;1.7394,7.0177,0;3.4745,7.0178,0;4.99,7.8928,0;5.859,7.3877,0;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;.8674,-.4976,0;.8674,1.5126,0;5.862,6.3877,0;6.7295,5.8902,0;.0014,-1.9976,0;4.9974,5.8851,0;.8674,5.5126,0;1.7334,-1.9976,0;5.8516,9.8981,0;7.154,9.155,0;4.5537,9.1473,0;3.9108,5.7684,0;2.6106,8.0203,0;7.1595,7.6505,0;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;.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 CHEMBL105952_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105952_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105952_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105952_p0_t0.sdf

Formula	C₂₂H₂₇N₃O₅
MW	413.47
InChIKey	KNMJAZUTBMPTPA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
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	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.95
logP	4.0952
PSA	91.67
MR	122.057
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-78.69096
PM7_Total_Energy_ev	-5098.30815
PM7_Electronic_Energy_ev	-41376.94433
PM7_Dipole_Debye	6.4096
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.897
PM7_LUMO_Energy_ev	-0.758
PM7_COSMO_Area_square_ang	444.57
PM7_COSMO_Volue_cubic_ang	501.33
PM7_Electron_Affinity_ev	0.758
PM7_Ionization_Energy_ev	8.897
PM7_Energy_Gap_ev	8.139
PM7_Global_Hardness_ev	4.0695
PM7_Global_Softness_ev	0.24573043371421552
PM7_Chemical_Potential_ev	-4.8275
PM7_Electronigativity_ev	4.8275
PM7_Back_Donation_Energy_ev	-1.017375
PM7_Electrophilicity_ev	2.8633439304582873
OPENEYE_Name	ethyl 4-[3-[4-(2-nitrophenyl)phenoxy]propyl]piperazine-1-carboxylate
SMILES	c1ccc(c(c1)c2ccc(cc2)OCCCN3CCN(CC3)C(=O)OCC)[N+](=O)[O-]
Canonical_SMILES	CCOC(=O)N1CCN(CC1)CCCOc1ccc(cc1)c1ccccc1[N](=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
InChI_3D	1S/C22H28N3O5/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,(H,27,28)
AuxInfo	1/0/N:18,21,1,2,19,3,6,4,5,7,8,20,16,17,14,15,22,9,12,10,11,13,24,23,25,27,26,28,30,29/E:(8,9)(10,11)(13,14)(15,16)(27,28)/CRV:25.5/rA:57nCCCCCCCCCCCCCCCCCCCCCCNNN+O-OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3s9;d6s10;s7d8;;;;s14;s15;;;s19;s18;s19;s13s14s15;s16s17s20;s11;s25;d13;d25;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;/rC:5.8531,9.3981,0;6.7221,8.9031,0;4.9871,8.898,0;3.4774,6.0178,0;2.6099,7.5203,0;6.725,7.8979,0;2.6069,5.5152,0;1.7394,7.0177,0;3.4745,7.0178,0;4.99,7.8928,0;5.859,7.3877,0;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;.8674,-.4976,0;.8674,1.5126,0;5.862,6.3877,0;6.7295,5.8902,0;.0014,-1.9976,0;4.9974,5.8851,0;.8674,5.5126,0;1.7334,-1.9976,0;5.8516,9.8981,0;7.154,9.155,0;4.5537,9.1473,0;3.9108,5.7684,0;2.6106,8.0203,0;7.1595,7.6505,0;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;.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	CHEMBL105952_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105952_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105952_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105952_p0_t0.sdf