CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197397_p7 (2540266)

Formula C₁₇H₂₃N₂O₃

MW 303.38

InChIKey KMIWNODZNYGNPT-ISBYMGCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.4

logP 2.5039

PSA 47.12

MR 94.1507

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.72595

PM7_Total_Energy_ev -3649.68363

PM7_Electronic_Energy_ev -27646.72068

PM7_Dipole_Debye 5.95735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.077

PM7_LUMO_Energy_ev -3.999

PM7_COSMO_Area_square_ang 332.88

PM7_COSMO_Volue_cubic_ang 379.11

PM7_Electron_Affinity_ev 3.999

PM7_Ionization_Energy_ev 12.077

PM7_Energy_Gap_ev 8.078

PM7_Global_Hardness_ev 4.039

PM7_Global_Softness_ev 0.24758603614756128

PM7_Chemical_Potential_ev -8.038

PM7_Electronigativity_ev 8.038

PM7_Back_Donation_Energy_ev -1.00975

PM7_Electrophilicity_ev 7.998198068828918

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

SMILES c1c2c(coc2cc(c1OC)C)C[NH+]3CCN(CC3)C(=O)C

Canonical_SMILES COc1cc2c(cc1C)occ2C[NH+]1CCN(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/p+1/fC17H23N2O3/h18H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-2.0429,2.1832,0;-2.8001,4.0469,0;-.1794,4.0199,0;-1.4257,2.9701,0;-3.413,3.2495,0;-.4211,3.0422,0;-1.8047,3.903,0;-3.0344,2.3177,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.404,3.3838,0;.0014,-1.9976,0;-3.2696,.6017,0;.2231,2.2774,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-1.0345,4.5518,0;-3.6474,1.5276,0;-1.8549,1.7199,0;-2.9883,4.5101,0;.2838,4.2082,0;-.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;-4.3368,3.8793,0;-4.4711,2.8883,0;-4.8994,3.4509,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;-2.8066,.7906,0;-3.7325,.4128,0;-3.0807,.1387,0;.6055,2.5995,0;-.1593,1.9553,0;1.1895,1.895,0;

Duplicates CHEMBL5197397_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197397_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197397_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197397_p7.sdf

Formula	C₁₇H₂₃N₂O₃
MW	303.38
InChIKey	KMIWNODZNYGNPT-ISBYMGCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.4
logP	2.5039
PSA	47.12
MR	94.1507
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.72595
PM7_Total_Energy_ev	-3649.68363
PM7_Electronic_Energy_ev	-27646.72068
PM7_Dipole_Debye	5.95735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.077
PM7_LUMO_Energy_ev	-3.999
PM7_COSMO_Area_square_ang	332.88
PM7_COSMO_Volue_cubic_ang	379.11
PM7_Electron_Affinity_ev	3.999
PM7_Ionization_Energy_ev	12.077
PM7_Energy_Gap_ev	8.078
PM7_Global_Hardness_ev	4.039
PM7_Global_Softness_ev	0.24758603614756128
PM7_Chemical_Potential_ev	-8.038
PM7_Electronigativity_ev	8.038
PM7_Back_Donation_Energy_ev	-1.00975
PM7_Electrophilicity_ev	7.998198068828918
OPENEYE_Name	1-[4-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]piperazin-4-ium-1-yl]ethanone
SMILES	c1c2c(coc2cc(c1OC)C)C[NH+]3CCN(CC3)C(=O)C
Canonical_SMILES	COc1cc2c(cc1C)occ2C[NH+]1CCN(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/p+1/fC17H23N2O3/h18H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCNN+OOOHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-2.0429,2.1832,0;-2.8001,4.0469,0;-.1794,4.0199,0;-1.4257,2.9701,0;-3.413,3.2495,0;-.4211,3.0422,0;-1.8047,3.903,0;-3.0344,2.3177,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-4.404,3.3838,0;.0014,-1.9976,0;-3.2696,.6017,0;.2231,2.2774,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-1.0345,4.5518,0;-3.6474,1.5276,0;-1.8549,1.7199,0;-2.9883,4.5101,0;.2838,4.2082,0;-.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;-4.3368,3.8793,0;-4.4711,2.8883,0;-4.8994,3.4509,0;.2514,-2.4306,0;-.2486,-1.5646,0;-.4316,-2.2476,0;-2.8066,.7906,0;-3.7325,.4128,0;-3.0807,.1387,0;.6055,2.5995,0;-.1593,1.9553,0;1.1895,1.895,0;
Duplicates	CHEMBL5197397_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197397_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197397_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197397_p7.sdf