CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189232_p0 (2531293)

Formula C₁₉H₂₀N₂O₄

MW 340.38

InChIKey CFFGJOIVRPVLGJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 3.02738

PSA 72.74

MR 92.0727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.98372

PM7_Total_Energy_ev -4154.71099

PM7_Electronic_Energy_ev -30255.6954

PM7_Dipole_Debye 4.18576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.871

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 377.55

PM7_COSMO_Volue_cubic_ang 407.84

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 8.871

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.87318787055336

OPENEYE_Name 4-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]-2,5-dimethoxy-benzonitrile

SMILES C(#N)c1cc(c(cc1OC)CCNCc2cccc3c2OCO3)OC

Canonical_SMILES COc1cc(C#N)c(cc1CCNCc1cccc2c1OCO2)OC

InChI 1/C19H20N2O4/c1-22-17-9-15(10-20)18(23-2)8-13(17)6-7-21-11-14-4-3-5-16-19(14)25-12-24-16/h3-5,8-9,21H,6-7,11-12H2,1-2H3

InChI_3D 1S/C19H20N2O4/c1-22-17-9-15(10-20)18(23-2)8-13(17)6-7-21-11-14-4-3-5-16-19(14)25-12-24-16/h3-5,8-9,21H,6-7,11-12H2,1-2H3

AuxInfo 1/0/N:15,16,2,3,4,17,19,6,5,1,18,14,9,8,7,10,12,13,11,20,21,24,25,22,23/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1d5;s3;s6;d4;d8s10;s5d9;d6s7;;;;s9;s8;s17;t1;s18s19;s10s14;s11s14;s12s15;s13s16;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:6.0636,-6.5129,0;;0,-1.0058,0;.868,.5079,0;4.3286,-6.5095,0;4.3356,-4.5043,0;5.2001,-6.0086,0;.868,-1.5037,0;3.4641,-5.0052,0;1.736,0,0;1.736,-1.0071,0;3.465,-6.0052,0;5.2081,-5.0035,0;3.2858,-.5036,0;2.5959,-7.5034,0;6.9401,-5.007,0;2.5984,-4.5047,0;.8674,-2.5037,0;1.7326,-4.0042,0;6.9272,-7.0172,0;.8669,-3.5037,0;2.6938,.311,0;2.6938,-1.3184,0;2.598,-6.5035,0;6.0751,-4.5053,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;4.3268,-7.0095,0;4.3352,-4.0043,0;3.6573,-.169,0;3.6574,-.8382,0;3.0959,-7.5045,0;2.0959,-7.5024,0;2.5949,-8.0034,0;6.6892,-5.4395,0;7.191,-4.5745,0;7.3726,-5.2579,0;2.3481,-4.9375,0;2.8486,-4.0718,0;1.3674,-2.504,0;.3674,-2.5034,0;1.4824,-4.4371,0;1.9829,-3.5713,0;.4337,-3.7535,0;

Duplicates CHEMBL5189232_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189232_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189232_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189232_p0.sdf

Formula	C₁₉H₂₀N₂O₄
MW	340.38
InChIKey	CFFGJOIVRPVLGJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	3.02738
PSA	72.74
MR	92.0727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.98372
PM7_Total_Energy_ev	-4154.71099
PM7_Electronic_Energy_ev	-30255.6954
PM7_Dipole_Debye	4.18576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.871
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	377.55
PM7_COSMO_Volue_cubic_ang	407.84
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	8.871
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.87318787055336
OPENEYE_Name	4-[2-(1,3-benzodioxol-4-ylmethylamino)ethyl]-2,5-dimethoxy-benzonitrile
SMILES	C(#N)c1cc(c(cc1OC)CCNCc2cccc3c2OCO3)OC
Canonical_SMILES	COc1cc(C#N)c(cc1CCNCc1cccc2c1OCO2)OC
InChI	1/C19H20N2O4/c1-22-17-9-15(10-20)18(23-2)8-13(17)6-7-21-11-14-4-3-5-16-19(14)25-12-24-16/h3-5,8-9,21H,6-7,11-12H2,1-2H3
InChI_3D	1S/C19H20N2O4/c1-22-17-9-15(10-20)18(23-2)8-13(17)6-7-21-11-14-4-3-5-16-19(14)25-12-24-16/h3-5,8-9,21H,6-7,11-12H2,1-2H3
AuxInfo	1/0/N:15,16,2,3,4,17,19,6,5,1,18,14,9,8,7,10,12,13,11,20,21,24,25,22,23/rA:45nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1d5;s3;s6;d4;d8s10;s5d9;d6s7;;;;s9;s8;s17;t1;s18s19;s10s14;s11s14;s12s15;s13s16;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;/rC:6.0636,-6.5129,0;;0,-1.0058,0;.868,.5079,0;4.3286,-6.5095,0;4.3356,-4.5043,0;5.2001,-6.0086,0;.868,-1.5037,0;3.4641,-5.0052,0;1.736,0,0;1.736,-1.0071,0;3.465,-6.0052,0;5.2081,-5.0035,0;3.2858,-.5036,0;2.5959,-7.5034,0;6.9401,-5.007,0;2.5984,-4.5047,0;.8674,-2.5037,0;1.7326,-4.0042,0;6.9272,-7.0172,0;.8669,-3.5037,0;2.6938,.311,0;2.6938,-1.3184,0;2.598,-6.5035,0;6.0751,-4.5053,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;4.3268,-7.0095,0;4.3352,-4.0043,0;3.6573,-.169,0;3.6574,-.8382,0;3.0959,-7.5045,0;2.0959,-7.5024,0;2.5949,-8.0034,0;6.6892,-5.4395,0;7.191,-4.5745,0;7.3726,-5.2579,0;2.3481,-4.9375,0;2.8486,-4.0718,0;1.3674,-2.504,0;.3674,-2.5034,0;1.4824,-4.4371,0;1.9829,-3.5713,0;.4337,-3.7535,0;
Duplicates	CHEMBL5189232_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189232_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189232_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189232_p0.sdf