CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194602_p7 (2537223)

Formula C₁₅H₂₀NO₃

MW 262.33

InChIKey YTCUNSRPKLIBNP-VEQVKZQWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.7341

PSA 36.04

MR 78.6107

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.04535

PM7_Total_Energy_ev -3176.67752

PM7_Electronic_Energy_ev -22496.37685

PM7_Dipole_Debye 7.82014

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.104

PM7_LUMO_Energy_ev -4.046

PM7_COSMO_Area_square_ang 291.11

PM7_COSMO_Volue_cubic_ang 323.89

PM7_Electron_Affinity_ev 4.046

PM7_Ionization_Energy_ev 12.104

PM7_Energy_Gap_ev 8.058

PM7_Global_Hardness_ev 4.029

PM7_Global_Softness_ev 0.2482005460412013

PM7_Chemical_Potential_ev -8.075

PM7_Electronigativity_ev 8.075

PM7_Back_Donation_Energy_ev -1.00725

PM7_Electrophilicity_ev 8.092035864978904

OPENEYE_Name 4-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]morpholin-4-ium

SMILES c1c2c(coc2cc(c1OC)C)C[NH+]3CCOCC3

Canonical_SMILES COc1cc2c(cc1C)occ2C[NH+]1CCOCC1

InChI 1/C15H19NO3/c1-11-7-15-13(8-14(11)17-2)12(10-19-15)9-16-3-5-18-6-4-16/h7-8,10H,3-6,9H2,1-2H3/p+1/fC15H20NO3/h16H/q+1

InChI_3D 1S/C15H19NO3/c1-11-7-15-13(8-14(11)17-2)12(10-19-15)9-16-3-5-18-6-4-16/h7-8,10H,3-6,9H2,1-2H3/p+1

AuxInfo 1/1/N:13,14,9,10,11,12,2,1,15,3,5,6,4,8,7,16,19,18,17/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;;;s9;s10;s5;;s6;s9s10s15;s3s7;s11s12;s8s14;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:1.507,-4.0549,0;3.2118,-5.1226,0;3.6379,-2.5366,0;2.3886,-3.5828,0;2.3206,-5.5886,0;2.6331,-2.6058,0;3.242,-4.1173,0;1.4682,-5.0547,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.2817,-6.5878,0;-.2627,-4.99,0;1.9911,-1.8392,0;.8675,-.4975,0;4.0141,-3.4707,0;.8675,1.5129,0;.5841,-5.522,0;1.0831,-3.7897,0;3.6356,-5.388,0;3.9033,-2.1128,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.7821,-6.5684,0;2.7813,-6.6073,0;2.2623,-7.0874,0;.0033,-4.5666,0;-.5287,-5.4134,0;-.6861,-4.724,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;

Duplicates CHEMBL5194602_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194602_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194602_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194602_p7.sdf

Formula	C₁₅H₂₀NO₃
MW	262.33
InChIKey	YTCUNSRPKLIBNP-VEQVKZQWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.7341
PSA	36.04
MR	78.6107
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.04535
PM7_Total_Energy_ev	-3176.67752
PM7_Electronic_Energy_ev	-22496.37685
PM7_Dipole_Debye	7.82014
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.104
PM7_LUMO_Energy_ev	-4.046
PM7_COSMO_Area_square_ang	291.11
PM7_COSMO_Volue_cubic_ang	323.89
PM7_Electron_Affinity_ev	4.046
PM7_Ionization_Energy_ev	12.104
PM7_Energy_Gap_ev	8.058
PM7_Global_Hardness_ev	4.029
PM7_Global_Softness_ev	0.2482005460412013
PM7_Chemical_Potential_ev	-8.075
PM7_Electronigativity_ev	8.075
PM7_Back_Donation_Energy_ev	-1.00725
PM7_Electrophilicity_ev	8.092035864978904
OPENEYE_Name	4-[(5-methoxy-6-methyl-benzofuran-3-yl)methyl]morpholin-4-ium
SMILES	c1c2c(coc2cc(c1OC)C)C[NH+]3CCOCC3
Canonical_SMILES	COc1cc2c(cc1C)occ2C[NH+]1CCOCC1
InChI	1/C15H19NO3/c1-11-7-15-13(8-14(11)17-2)12(10-19-15)9-16-3-5-18-6-4-16/h7-8,10H,3-6,9H2,1-2H3/p+1/fC15H20NO3/h16H/q+1
InChI_3D	1S/C15H19NO3/c1-11-7-15-13(8-14(11)17-2)12(10-19-15)9-16-3-5-18-6-4-16/h7-8,10H,3-6,9H2,1-2H3/p+1
AuxInfo	1/1/N:13,14,9,10,11,12,2,1,15,3,5,6,4,8,7,16,19,18,17/E:(3,4)(5,6)/F:m/E:m/rA:39nCCCCCCCCCCCCCCCN+OOOHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3s4;d2s4;s1d5;;;s9;s10;s5;;s6;s9s10s15;s3s7;s11s12;s8s14;s1;s2;s3;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;/rC:1.507,-4.0549,0;3.2118,-5.1226,0;3.6379,-2.5366,0;2.3886,-3.5828,0;2.3206,-5.5886,0;2.6331,-2.6058,0;3.242,-4.1173,0;1.4682,-5.0547,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.2817,-6.5878,0;-.2627,-4.99,0;1.9911,-1.8392,0;.8675,-.4975,0;4.0141,-3.4707,0;.8675,1.5129,0;.5841,-5.522,0;1.0831,-3.7897,0;3.6356,-5.388,0;3.9033,-2.1128,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.7821,-6.5684,0;2.7813,-6.6073,0;2.2623,-7.0874,0;.0033,-4.5666,0;-.5287,-5.4134,0;-.6861,-4.724,0;1.6077,-2.1602,0;2.3744,-1.5181,0;.5465,-.8808,0;
Duplicates	CHEMBL5194602_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194602_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194602_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194602_p7.sdf