CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6531 (2875)

Formula C₁₇H₁₅NO₄

MW 297.31

InChIKey XUPKMHYGWVWELF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.28

logP 1.7701

PSA 79.12

MR 86.3315

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.15847

PM7_Total_Energy_ev -3656.74335

PM7_Electronic_Energy_ev -25325.39027

PM7_Dipole_Debye 5.48889

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 309.23

PM7_COSMO_Volue_cubic_ang 341.36

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 8.076

PM7_Global_Hardness_ev 4.038

PM7_Global_Softness_ev 0.24764735017335315

PM7_Chemical_Potential_ev -4.738

PM7_Electronigativity_ev 4.738

PM7_Back_Donation_Energy_ev -1.0095

PM7_Electrophilicity_ev 2.7796736007924716

OPENEYE_Name (7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-(4-hydroxyphenyl)methanone

SMILES c1cc(ccc1C(=O)C2=NCCc3c2cc(c(c3)OC)O)O

Canonical_SMILES COc1cc2CCN=C(c2cc1O)C(=O)c1ccc(cc1)O

InChI 1/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-5,8-9,19-20H,6-7H2,1H3

InChI_3D 1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-5,8-9,19-20H,6-7H2,1H3

AuxInfo 1/0/N:17,1,2,3,4,15,16,6,5,8,9,10,7,11,12,13,14,18,20,21,19,22/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s3d4;s5;s6d11;s7;s8s13;s9;s15;;d13s16;d14;s10;s11;s12s17;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s20;s21;/rC:3.4829,4.01,0;4.346,2.5049,0;4.3549,4.5101,0;5.218,3.005,0;.8707,1.5185,0;.8707,-.4993,0;1.7414,1.0089,0;3.4829,3.01,0;1.7371,0,0;5.2269,4.0101,0;0,1.0089,0;;2.6125,1.5125,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;-.8638,-1.5013,0;3.4848,1.0014,0;1.7509,3.015,0;6.0944,4.5076,0;-.8675,1.5063,0;-.8653,-.5013,0;3.0503,4.2606,0;4.3438,2.0049,0;4.3549,5.0101,0;5.6496,2.7524,0;.8707,2.0185,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;6.0958,5.0076,0;-1.2998,1.2551,0;

Duplicates ChEBI6531

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6531.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6531.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6531.sdf

Formula	C₁₇H₁₅NO₄
MW	297.31
InChIKey	XUPKMHYGWVWELF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.28
logP	1.7701
PSA	79.12
MR	86.3315
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.15847
PM7_Total_Energy_ev	-3656.74335
PM7_Electronic_Energy_ev	-25325.39027
PM7_Dipole_Debye	5.48889
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	309.23
PM7_COSMO_Volue_cubic_ang	341.36
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	8.076
PM7_Global_Hardness_ev	4.038
PM7_Global_Softness_ev	0.24764735017335315
PM7_Chemical_Potential_ev	-4.738
PM7_Electronigativity_ev	4.738
PM7_Back_Donation_Energy_ev	-1.0095
PM7_Electrophilicity_ev	2.7796736007924716
OPENEYE_Name	(7-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-(4-hydroxyphenyl)methanone
SMILES	c1cc(ccc1C(=O)C2=NCCc3c2cc(c(c3)OC)O)O
Canonical_SMILES	COc1cc2CCN=C(c2cc1O)C(=O)c1ccc(cc1)O
InChI	1/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-5,8-9,19-20H,6-7H2,1H3
InChI_3D	1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-5,8-9,19-20H,6-7H2,1H3
AuxInfo	1/0/N:17,1,2,3,4,15,16,6,5,8,9,10,7,11,12,13,14,18,20,21,19,22/E:(2,3)(4,5)/rA:37nCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s1d2;d6s7;s3d4;s5;s6d11;s7;s8s13;s9;s15;;d13s16;d14;s10;s11;s12s17;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s17;s20;s21;/rC:3.4829,4.01,0;4.346,2.5049,0;4.3549,4.5101,0;5.218,3.005,0;.8707,1.5185,0;.8707,-.4993,0;1.7414,1.0089,0;3.4829,3.01,0;1.7371,0,0;5.2269,4.0101,0;0,1.0089,0;;2.6125,1.5125,0;2.6154,2.5125,0;2.6039,-.5053,0;3.4805,-.0073,0;-.8638,-1.5013,0;3.4848,1.0014,0;1.7509,3.015,0;6.0944,4.5076,0;-.8675,1.5063,0;-.8653,-.5013,0;3.0503,4.2606,0;4.3438,2.0049,0;4.3549,5.0101,0;5.6496,2.7524,0;.8707,2.0185,0;.8712,-.9993,0;2.923,-.8903,0;2.2806,-.8867,0;3.9733,.077,0;3.6487,-.4782,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;6.0958,5.0076,0;-1.2998,1.2551,0;
Duplicates	ChEBI6531
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6531.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6531.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/ChEBI6531.sdf