CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197397_p0 (2540265)

Formula C₁₇H₂₂N₂O₃

MW 302.37

InChIKey KMIWNODZNYGNPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.2897

PSA 45.92

MR 93.188

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.36806

PM7_Total_Energy_ev -3642.3562

PM7_Electronic_Energy_ev -27326.3197

PM7_Dipole_Debye 4.80757

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.667

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 328.95

PM7_COSMO_Volue_cubic_ang 375.71

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 8.667

PM7_Energy_Gap_ev 8.364

PM7_Global_Hardness_ev 4.182

PM7_Global_Softness_ev 0.2391200382592061

PM7_Chemical_Potential_ev -4.485

PM7_Electronigativity_ev 4.485

PM7_Back_Donation_Energy_ev -1.0455

PM7_Electrophilicity_ev 2.4049766857962696

OPENEYE_Name 1-[4-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]piperazin-1-yl]ethanone

SMILES c1c2c(coc2cc(c1OC)C)CN3CCN(CC3)C(=O)C

Canonical_SMILES COc1cc2c(coc2cc1C)CN1CCN(CC1)C(=O)C

InChI 1/C17H22N2O3/c1-12-8-17-15(9-16(12)21-3)14(11-22-17)10-18-4-6-19(7-5-18)13(2)20/h8-9,11H,4-7,10H2,1-3H3

InChI_3D 1S/C17H22N2O3/c1-12-8-17-15(9-16(12)21-3)14(11-22-17)10-18-4-6-19(7-5-18)13(2)20/h8-9,11H,4-7,10H2,1-3H3

AuxInfo 1/0/N:14,15,16,12,13,10,11,2,1,17,3,5,9,6,4,8,7,19,18,20,22,21/E:(4,5)(6,7)/rA:44nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;;;;s10;s11;s5;s9;;s6;s9s10s11;s12s13s17;d9;s3s7;s8s16;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:2.6611,3.9005,0;2.0396,5.8137,0;.0526,4.1046,0;1.6822,4.1046,0;3.0221,5.5987,0;.8674,3.5126,0;1.371,5.0623,0;3.3328,4.6421,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.197,6.8957,0;.0014,-1.9976,0;4.9809,5.1749,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.364,5.0623,0;4.3107,4.4327,0;2.8159,3.425,0;1.8851,6.2892,0;-.4229,3.9502,0;-.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;3.8264,7.2314,0;4.5675,6.56,0;4.5326,7.2663,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;4.6098,5.51,0;5.352,4.8398,0;5.316,5.546,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL5197397_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197397_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197397_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197397_p0.sdf

Formula	C₁₇H₂₂N₂O₃
MW	302.37
InChIKey	KMIWNODZNYGNPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.2897
PSA	45.92
MR	93.188
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.36806
PM7_Total_Energy_ev	-3642.3562
PM7_Electronic_Energy_ev	-27326.3197
PM7_Dipole_Debye	4.80757
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.667
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	328.95
PM7_COSMO_Volue_cubic_ang	375.71
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	8.667
PM7_Energy_Gap_ev	8.364
PM7_Global_Hardness_ev	4.182
PM7_Global_Softness_ev	0.2391200382592061
PM7_Chemical_Potential_ev	-4.485
PM7_Electronigativity_ev	4.485
PM7_Back_Donation_Energy_ev	-1.0455
PM7_Electrophilicity_ev	2.4049766857962696
OPENEYE_Name	1-[4-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]piperazin-1-yl]ethanone
SMILES	c1c2c(coc2cc(c1OC)C)CN3CCN(CC3)C(=O)C
Canonical_SMILES	COc1cc2c(coc2cc1C)CN1CCN(CC1)C(=O)C
InChI	1/C17H22N2O3/c1-12-8-17-15(9-16(12)21-3)14(11-22-17)10-18-4-6-19(7-5-18)13(2)20/h8-9,11H,4-7,10H2,1-3H3
InChI_3D	1S/C17H22N2O3/c1-12-8-17-15(9-16(12)21-3)14(11-22-17)10-18-4-6-19(7-5-18)13(2)20/h8-9,11H,4-7,10H2,1-3H3
AuxInfo	1/0/N:14,15,16,12,13,10,11,2,1,17,3,5,9,6,4,8,7,19,18,20,22,21/E:(4,5)(6,7)/rA:44nCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;;;;s10;s11;s5;s9;;s6;s9s10s11;s12s13s17;d9;s3s7;s8s16;s1;s2;s3;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;/rC:2.6611,3.9005,0;2.0396,5.8137,0;.0526,4.1046,0;1.6822,4.1046,0;3.0221,5.5987,0;.8674,3.5126,0;1.371,5.0623,0;3.3328,4.6421,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;4.197,6.8957,0;.0014,-1.9976,0;4.9809,5.1749,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;.364,5.0623,0;4.3107,4.4327,0;2.8159,3.425,0;1.8851,6.2892,0;-.4229,3.9502,0;-.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;3.8264,7.2314,0;4.5675,6.56,0;4.5326,7.2663,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;4.6098,5.51,0;5.352,4.8398,0;5.316,5.546,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL5197397_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197397_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197397_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197397_p0.sdf