CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01113 (1302)

Formula C₂₀H₂₁NO₄

MW 339.39

InChIKey XQYZDYMELSJDRZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.58

logP 3.86

PSA 49.81

MR 97.164

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.76694

PM7_Total_Energy_ev -4105.3462

PM7_Electronic_Energy_ev -32119.6538

PM7_Dipole_Debye 2.57586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev -0.976

PM7_COSMO_Area_square_ang 354.19

PM7_COSMO_Volue_cubic_ang 415.63

PM7_Electron_Affinity_ev 0.976

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 7.409

PM7_Global_Hardness_ev 3.7045

PM7_Global_Softness_ev 0.26994196247806723

PM7_Chemical_Potential_ev -4.6805

PM7_Electronigativity_ev 4.6805

PM7_Back_Donation_Energy_ev -0.926125

PM7_Electrophilicity_ev 2.9568201174247535

OPENEYE_Name 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoquinoline

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

Canonical_SMILES COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC

InChI 1/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3

InChI_3D 1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3

AuxInfo 1/0/N:16,19,17,18,1,2,3,7,20,6,4,5,10,8,9,15,11,14,12,13,21,22,25,23,24/rA:46nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s3d4;d5s8;s1d6;s2;s4;s5d12;s6d11;s9;;;;;s10s15;s7d15;s11s16;s12s17;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/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;1.756,7.0163,0;-.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;1.5067,6.583,0;2.0054,7.4497,0;1.3227,7.2657,0;-.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;

Duplicates DB01113

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01113.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01113.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01113.sdf

Formula	C₂₀H₂₁NO₄
MW	339.39
InChIKey	XQYZDYMELSJDRZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.58
logP	3.86
PSA	49.81
MR	97.164
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.76694
PM7_Total_Energy_ev	-4105.3462
PM7_Electronic_Energy_ev	-32119.6538
PM7_Dipole_Debye	2.57586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	-0.976
PM7_COSMO_Area_square_ang	354.19
PM7_COSMO_Volue_cubic_ang	415.63
PM7_Electron_Affinity_ev	0.976
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	7.409
PM7_Global_Hardness_ev	3.7045
PM7_Global_Softness_ev	0.26994196247806723
PM7_Chemical_Potential_ev	-4.6805
PM7_Electronigativity_ev	4.6805
PM7_Back_Donation_Energy_ev	-0.926125
PM7_Electrophilicity_ev	2.9568201174247535
OPENEYE_Name	1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-isoquinoline
SMILES	c1cc(c(cc1Cc2c3cc(c(cc3ccn2)OC)OC)OC)OC
Canonical_SMILES	COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC
InChI	1/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
InChI_3D	1S/C20H21NO4/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16/h5-8,10-12H,9H2,1-4H3
AuxInfo	1/0/N:16,19,17,18,1,2,3,7,20,6,4,5,10,8,9,15,11,14,12,13,21,22,25,23,24/rA:46nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;d3;s3d4;d5s8;s1d6;s2;s4;s5d12;s6d11;s9;;;;;s10s15;s7d15;s11s16;s12s17;s13s18;s14s19;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/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;1.756,7.0163,0;-.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;1.5067,6.583,0;2.0054,7.4497,0;1.3227,7.2657,0;-.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;
Duplicates	DB01113
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01113.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01113.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01113.sdf