CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104947_p0_t0 (5138)

Formula C₁₉H₂₆N₄O₃

MW 358.44

InChIKey VUNCADMBSQOCKP-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.44

logP 2.4955

PSA 70.69

MR 106.961

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.05139

PM7_Total_Energy_ev -4314.65917

PM7_Electronic_Energy_ev -33202.21556

PM7_Dipole_Debye 5.34661

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.398

PM7_LUMO_Energy_ev 0.094

PM7_COSMO_Area_square_ang 401.38

PM7_COSMO_Volue_cubic_ang 438.08

PM7_Electron_Affinity_ev -0.094

PM7_Ionization_Energy_ev 8.398

PM7_Energy_Gap_ev 8.492

PM7_Global_Hardness_ev 4.246

PM7_Global_Softness_ev 0.23551577955723033

PM7_Chemical_Potential_ev -4.152

PM7_Electronigativity_ev 4.152

PM7_Back_Donation_Energy_ev -1.0615

PM7_Electrophilicity_ev 2.030040508714084

OPENEYE_Name ethyl 4-[3-[4-(1~{H}-imidazol-4-yl)phenoxy]propyl]piperazine-1-carboxylate

SMILES c1cc(ccc1c2c[nH]cn2)OCCCN3CCN(CC3)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CCN(CC1)CCCOc1ccc(cc1)c1c[nH]cn1

InChI 1/C19H26N4O3/c1-2-25-19(24)23-11-9-22(10-12-23)8-3-13-26-17-6-4-16(5-7-17)18-14-20-15-21-18/h4-7,14-15H,2-3,8-13H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C19H26N4O3/c1-2-25-19(24)23-11-9-22(10-12-23)8-3-13-26-17-6-4-16(5-7-17)18-14-20-15-21-18/h4-7,14-15H,2-3,8-13H2,1H3,(H,20,21)

AuxInfo 1/1/N:15,18,16,1,2,3,4,17,13,14,11,12,19,5,6,7,8,9,10,21,20,23,22,24,26,25/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s7;;;;s11;s12;;;s16;s15;s16;d6s9;s5s6;s10s11s12;s13s14s17;d10;s8s19;s10s18;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:3.4774,6.0178,0;2.6099,7.5203,0;2.6069,5.5152,0;1.7394,7.0177,0;4.4464,8.5122,0;5.9268,7.8554,0;3.4745,7.0178,0;1.7334,6.0126,0;4.3405,7.5178,0;.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;5.2559,7.1117,0;5.4238,8.7248,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.8674,5.5126,0;1.7334,-1.9976,0;3.9108,5.7684,0;2.6106,8.0203,0;2.6083,5.0152,0;1.3071,7.269,0;4.0742,8.8461,0;6.4241,7.8032,0;-.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;5.6258,9.1822,0;

Duplicates CHEMBL104947_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104947_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104947_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104947_p0_t0.sdf

Formula	C₁₉H₂₆N₄O₃
MW	358.44
InChIKey	VUNCADMBSQOCKP-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.44
logP	2.4955
PSA	70.69
MR	106.961
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.05139
PM7_Total_Energy_ev	-4314.65917
PM7_Electronic_Energy_ev	-33202.21556
PM7_Dipole_Debye	5.34661
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.398
PM7_LUMO_Energy_ev	0.094
PM7_COSMO_Area_square_ang	401.38
PM7_COSMO_Volue_cubic_ang	438.08
PM7_Electron_Affinity_ev	-0.094
PM7_Ionization_Energy_ev	8.398
PM7_Energy_Gap_ev	8.492
PM7_Global_Hardness_ev	4.246
PM7_Global_Softness_ev	0.23551577955723033
PM7_Chemical_Potential_ev	-4.152
PM7_Electronigativity_ev	4.152
PM7_Back_Donation_Energy_ev	-1.0615
PM7_Electrophilicity_ev	2.030040508714084
OPENEYE_Name	ethyl 4-[3-[4-(1~{H}-imidazol-4-yl)phenoxy]propyl]piperazine-1-carboxylate
SMILES	c1cc(ccc1c2c[nH]cn2)OCCCN3CCN(CC3)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCN(CC1)CCCOc1ccc(cc1)c1c[nH]cn1
InChI	1/C19H26N4O3/c1-2-25-19(24)23-11-9-22(10-12-23)8-3-13-26-17-6-4-16(5-7-17)18-14-20-15-21-18/h4-7,14-15H,2-3,8-13H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H26N4O3/c1-2-25-19(24)23-11-9-22(10-12-23)8-3-13-26-17-6-4-16(5-7-17)18-14-20-15-21-18/h4-7,14-15H,2-3,8-13H2,1H3,(H,20,21)
AuxInfo	1/1/N:15,18,16,1,2,3,4,17,13,14,11,12,19,5,6,7,8,9,10,21,20,23,22,24,26,25/E:(4,5)(6,7)(9,10)(11,12)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s7;;;;s11;s12;;;s16;s15;s16;d6s9;s5s6;s10s11s12;s13s14s17;d10;s8s19;s10s18;s1;s2;s3;s4;s5;s6;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:3.4774,6.0178,0;2.6099,7.5203,0;2.6069,5.5152,0;1.7394,7.0177,0;4.4464,8.5122,0;5.9268,7.8554,0;3.4745,7.0178,0;1.7334,6.0126,0;4.3405,7.5178,0;.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;5.2559,7.1117,0;5.4238,8.7248,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.8674,5.5126,0;1.7334,-1.9976,0;3.9108,5.7684,0;2.6106,8.0203,0;2.6083,5.0152,0;1.3071,7.269,0;4.0742,8.8461,0;6.4241,7.8032,0;-.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;5.6258,9.1822,0;
Duplicates	CHEMBL104947_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104947_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104947_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104947_p0_t0.sdf