CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104204_p0 (4350)

Formula C₁₈H₂₃N₃O₃

MW 329.4

InChIKey PVJYNFRNHSYBAL-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.06

logP 2.234

PSA 57.95

MR 98.7842

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.60093

PM7_Total_Energy_ev -3963.79843

PM7_Electronic_Energy_ev -29875.22227

PM7_Dipole_Debye 3.86185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.012

PM7_LUMO_Energy_ev -0.495

PM7_COSMO_Area_square_ang 359.74

PM7_COSMO_Volue_cubic_ang 405.74

PM7_Electron_Affinity_ev 0.495

PM7_Ionization_Energy_ev 8.012

PM7_Energy_Gap_ev 7.517

PM7_Global_Hardness_ev 3.7585

PM7_Global_Softness_ev 0.26606358919781825

PM7_Chemical_Potential_ev -4.2535

PM7_Electronigativity_ev 4.2535

PM7_Back_Donation_Energy_ev -0.939625

PM7_Electrophilicity_ev 2.406846115471598

OPENEYE_Name ~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]furan-2-carboxamide

SMILES c1ccc(c(c1)N2CCN(CC2)CCNC(=O)c3ccco3)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CCNC(=O)c1ccco1

InChI 1/C18H23N3O3/c1-23-16-6-3-2-5-15(16)21-12-10-20(11-13-21)9-8-19-18(22)17-7-4-14-24-17/h2-7,14H,8-13H2,1H3,(H,19,22)/f/h19H

InChI_3D 1S/C18H23N3O3/c1-23-16-6-3-2-5-15(16)21-12-10-20(11-13-21)9-8-19-18(22)17-7-4-14-24-17/h2-7,14H,8-13H2,1H3,(H,19,22)

AuxInfo 1/1/N:16,1,2,3,4,5,6,18,17,14,15,12,13,7,8,9,10,11,21,20,19,22,24,23/E:(10,11)(12,13)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;s10;;;s12;s13;;;s17;s8s12s13;s14s15s17;s11s18;d11;s7s10;s9s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-.5002,7.555,0;1.7394,-1.9976,0;.0043,-3.0027,0;-.8083,6.6021,0;.4998,7.5538,0;.8674,-1.4976,0;-.0046,-1.9976,0;.0014,6.0126,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.8647,4.5126,0;.8135,6.6039,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;-.7941,7.9595,0;2.172,-1.747,0;-.4272,-3.2553,0;-1.2838,6.4475,0;.7929,7.9589,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;

Duplicates CHEMBL104204_p0;CHEMBL479208_m2_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104204_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104204_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104204_p0.sdf

Formula	C₁₈H₂₃N₃O₃
MW	329.4
InChIKey	PVJYNFRNHSYBAL-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.06
logP	2.234
PSA	57.95
MR	98.7842
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.60093
PM7_Total_Energy_ev	-3963.79843
PM7_Electronic_Energy_ev	-29875.22227
PM7_Dipole_Debye	3.86185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.012
PM7_LUMO_Energy_ev	-0.495
PM7_COSMO_Area_square_ang	359.74
PM7_COSMO_Volue_cubic_ang	405.74
PM7_Electron_Affinity_ev	0.495
PM7_Ionization_Energy_ev	8.012
PM7_Energy_Gap_ev	7.517
PM7_Global_Hardness_ev	3.7585
PM7_Global_Softness_ev	0.26606358919781825
PM7_Chemical_Potential_ev	-4.2535
PM7_Electronigativity_ev	4.2535
PM7_Back_Donation_Energy_ev	-0.939625
PM7_Electrophilicity_ev	2.406846115471598
OPENEYE_Name	~{N}-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]furan-2-carboxamide
SMILES	c1ccc(c(c1)N2CCN(CC2)CCNC(=O)c3ccco3)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CCNC(=O)c1ccco1
InChI	1/C18H23N3O3/c1-23-16-6-3-2-5-15(16)21-12-10-20(11-13-21)9-8-19-18(22)17-7-4-14-24-17/h2-7,14H,8-13H2,1H3,(H,19,22)/f/h19H
InChI_3D	1S/C18H23N3O3/c1-23-16-6-3-2-5-15(16)21-12-10-20(11-13-21)9-8-19-18(22)17-7-4-14-24-17/h2-7,14H,8-13H2,1H3,(H,19,22)
AuxInfo	1/1/N:16,1,2,3,4,5,6,18,17,14,15,12,13,7,8,9,10,11,21,20,19,22,24,23/E:(10,11)(12,13)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;s3;d3;d4;d5s8;d6;s10;;;s12;s13;;;s17;s8s12s13;s14s15s17;s11s18;d11;s7s10;s9s16;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s21;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;-.5002,7.555,0;1.7394,-1.9976,0;.0043,-3.0027,0;-.8083,6.6021,0;.4998,7.5538,0;.8674,-1.4976,0;-.0046,-1.9976,0;.0014,6.0126,0;.0014,5.0126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-1.7366,-2.0027,0;.8674,2.5126,0;.8674,3.5126,0;.8674,-.4976,0;.8674,1.5126,0;.8674,4.5126,0;-.8647,4.5126,0;.8135,6.6039,0;-.8721,-1.5002,0;2.1732,-3.2464,0;.8785,-4.0027,0;-.7941,7.9595,0;2.172,-1.747,0;-.4272,-3.2553,0;-1.2838,6.4475,0;.7929,7.9589,0;-.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;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,2.5126,0;.3674,2.5126,0;.3674,3.5126,0;1.3674,3.5126,0;1.3004,4.7626,0;
Duplicates	CHEMBL104204_p0;CHEMBL479208_m2_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104204_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104204_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104204_p0.sdf