CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188291 (102640)

Formula C₁₉H₁₉NO₄

MW 325.36

InChIKey NKHOXTRNHKKYSU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.84

logP 3.557

PSA 60.81

MR 92.695

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.71573

PM7_Total_Energy_ev -3955.83097

PM7_Electronic_Energy_ev -29995.36059

PM7_Dipole_Debye 2.66673

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.597

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 335.2

PM7_COSMO_Volue_cubic_ang 394.34

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 8.597

PM7_Energy_Gap_ev 7.563

PM7_Global_Hardness_ev 3.7815

PM7_Global_Softness_ev 0.2644453259288642

PM7_Chemical_Potential_ev -4.8155

PM7_Electronigativity_ev 4.8155

PM7_Back_Donation_Energy_ev -0.945375

PM7_Electrophilicity_ev 3.0661166534444004

OPENEYE_Name 4-[(6,7-dimethoxy-1-isoquinolyl)methyl]-2-methoxy-phenol

SMILES c1cc(c(cc1Cc2c3cc(c(cc3ccn2)OC)OC)OC)O

Canonical_SMILES COc1cc2c(nccc2cc1OC)Cc1ccc(c(c1)OC)O

InChI 1/C19H19NO4/c1-22-17-9-12(4-5-16(17)21)8-15-14-11-19(24-3)18(23-2)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3

InChI_3D 1S/C19H19NO4/c1-22-17-9-12(4-5-16(17)21)8-15-14-11-19(24-3)18(23-2)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3

AuxInfo 1/0/N:18,16,17,1,2,3,7,19,6,4,5,10,8,9,15,11,14,12,13,20,21,24,22,23/rA:43nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s3d4;d5s8;s1d6;s2;s4;s5d12;s6d11;s9;;;;s10s15;s7d15;s11;s12s16;s13s17;s14s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:1.7545,4.0163,0;1.753,5.0163,0;2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4896,4.0138,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6183,3.5125,0;2.6243,5.5176,0;;0,1.0089,0;3.497,5.0189,0;2.6125,1.5125,0;-.8638,-1.5013,0;-1.732,1.0038,0;4.3652,6.5177,0;2.6154,2.5125,0;3.4848,1.0014,0;2.6228,6.5176,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3637,5.5177,0;1.3211,3.7669,0;1.32,5.2663,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9215,3.7619,0;3.9121,-.2597,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;3.8652,6.5184,0;4.8652,6.5169,0;4.3659,7.0177,0;3.1154,2.511,0;2.1154,2.514,0;2.1894,6.767,0;

Duplicates ChEBI188291

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188291.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188291.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188291.sdf

Formula	C₁₉H₁₉NO₄
MW	325.36
InChIKey	NKHOXTRNHKKYSU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.84
logP	3.557
PSA	60.81
MR	92.695
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.71573
PM7_Total_Energy_ev	-3955.83097
PM7_Electronic_Energy_ev	-29995.36059
PM7_Dipole_Debye	2.66673
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.597
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	335.2
PM7_COSMO_Volue_cubic_ang	394.34
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	8.597
PM7_Energy_Gap_ev	7.563
PM7_Global_Hardness_ev	3.7815
PM7_Global_Softness_ev	0.2644453259288642
PM7_Chemical_Potential_ev	-4.8155
PM7_Electronigativity_ev	4.8155
PM7_Back_Donation_Energy_ev	-0.945375
PM7_Electrophilicity_ev	3.0661166534444004
OPENEYE_Name	4-[(6,7-dimethoxy-1-isoquinolyl)methyl]-2-methoxy-phenol
SMILES	c1cc(c(cc1Cc2c3cc(c(cc3ccn2)OC)OC)OC)O
Canonical_SMILES	COc1cc2c(nccc2cc1OC)Cc1ccc(c(c1)OC)O
InChI	1/C19H19NO4/c1-22-17-9-12(4-5-16(17)21)8-15-14-11-19(24-3)18(23-2)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3
InChI_3D	1S/C19H19NO4/c1-22-17-9-12(4-5-16(17)21)8-15-14-11-19(24-3)18(23-2)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3
AuxInfo	1/0/N:18,16,17,1,2,3,7,19,6,4,5,10,8,9,15,11,14,12,13,20,21,24,22,23/rA:43nCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s3d4;d5s8;s1d6;s2;s4;s5d12;s6d11;s9;;;;s10s15;s7d15;s11;s12s16;s13s17;s14s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s21;/rC:1.7545,4.0163,0;1.753,5.0163,0;2.6039,-.5053,0;.8707,-.4993,0;.8707,1.5185,0;3.4896,4.0138,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6183,3.5125,0;2.6243,5.5176,0;;0,1.0089,0;3.497,5.0189,0;2.6125,1.5125,0;-.8638,-1.5013,0;-1.732,1.0038,0;4.3652,6.5177,0;2.6154,2.5125,0;3.4848,1.0014,0;2.6228,6.5176,0;-.8653,-.5013,0;-.8675,1.5063,0;4.3637,5.5177,0;1.3211,3.7669,0;1.32,5.2663,0;2.6011,-1.0053,0;.8712,-.9993,0;.8707,2.0185,0;3.9215,3.7619,0;3.9121,-.2597,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;-1.4808,.5715,0;-1.9833,1.436,0;-2.1643,.7525,0;3.8652,6.5184,0;4.8652,6.5169,0;4.3659,7.0177,0;3.1154,2.511,0;2.1154,2.514,0;2.1894,6.767,0;
Duplicates	ChEBI188291
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188291.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188291.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188291.sdf