CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185656_p0 (2527454)

Formula C₂₃H₂₄N₂O₄

MW 392.45

InChIKey DKIPQTQYFUGDIF-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 57

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 4.5895

PSA 53.05

MR 111.202

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.57411

PM7_Total_Energy_ev -4700.15977

PM7_Electronic_Energy_ev -40728.54098

PM7_Dipole_Debye 2.34207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.455

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 378.54

PM7_COSMO_Volue_cubic_ang 473.33

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 8.455

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 2.9885756966773847

OPENEYE_Name ~{N}-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-~{N}-ethyl-propan-2-amine

SMILES c1cc2c(c3c1cc(nc3)c4cc5c(cc4CN(CC)C(C)C)OCO5)OCO2

Canonical_SMILES CCN(C(C)C)Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1

InChI 1/C23H24N2O4/c1-4-25(14(2)3)11-16-8-21-22(28-12-27-21)9-17(16)19-7-15-5-6-20-23(29-13-26-20)18(15)10-24-19/h5-10,14H,4,11-13H2,1-3H3

InChI_3D 1S/C23H24N2O4/c1-4-25(14(2)3)11-16-8-21-22(28-12-27-21)9-17(16)19-7-15-5-6-20-23(29-13-26-20)18(15)10-24-19/h5-10,14H,4,11-13H2,1-3H3

AuxInfo 1/0/N:18,19,20,22,1,2,3,5,4,6,21,17,16,23,7,10,9,8,15,11,13,12,14,24,25,26,28,27,29/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;;;;s10;s18;s19s20;s6d15;s21s22s23;s11s16;s12s17;s13s17;s14s16;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;-.861,-1.5069,0;-2.6016,-.4985,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;-.8653,-.5012,0;-1.7356,.003,0;3.4726,1.0054,0;-1.7356,-2.0034,0;-2.607,-1.4985,0;2.6012,1.5124,0;;3.817,2.5999,0;-2.9482,-3.0919,0;-.0033,3.0028,0;-3.1015,1.6371,0;-2.1013,3.369,0;-1.7355,1.003,0;-.8694,2.5029,0;-2.6014,2.503,0;0,1.0056,0;-1.7354,2.003,0;4.224,1.6775,0;-1.9466,-2.988,0;-3.3565,-2.1712,0;2.814,2.4976,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-.2533,3.4358,0;.2467,2.5698,0;.4297,3.2528,0;-3.5345,1.8871,0;-2.6685,1.387,0;-3.3515,1.2041,0;-1.6684,3.119,0;-2.5343,3.6191,0;-1.8513,3.802,0;-2.2355,1.003,0;-1.2355,1.0029,0;-.6194,2.0699,0;-1.1193,2.9359,0;-3.0344,2.7531,0;

Duplicates CHEMBL5185656_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185656_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185656_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185656_p0.sdf

Formula	C₂₃H₂₄N₂O₄
MW	392.45
InChIKey	DKIPQTQYFUGDIF-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	57
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	4.5895
PSA	53.05
MR	111.202
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.57411
PM7_Total_Energy_ev	-4700.15977
PM7_Electronic_Energy_ev	-40728.54098
PM7_Dipole_Debye	2.34207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.455
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	378.54
PM7_COSMO_Volue_cubic_ang	473.33
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	8.455
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	2.9885756966773847
OPENEYE_Name	~{N}-[[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl]-~{N}-ethyl-propan-2-amine
SMILES	c1cc2c(c3c1cc(nc3)c4cc5c(cc4CN(CC)C(C)C)OCO5)OCO2
Canonical_SMILES	CCN(C(C)C)Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1
InChI	1/C23H24N2O4/c1-4-25(14(2)3)11-16-8-21-22(28-12-27-21)9-17(16)19-7-15-5-6-20-23(29-13-26-20)18(15)10-24-19/h5-10,14H,4,11-13H2,1-3H3
InChI_3D	1S/C23H24N2O4/c1-4-25(14(2)3)11-16-8-21-22(28-12-27-21)9-17(16)19-7-15-5-6-20-23(29-13-26-20)18(15)10-24-19/h5-10,14H,4,11-13H2,1-3H3
AuxInfo	1/0/N:18,19,20,22,1,2,3,5,4,6,21,17,16,23,7,10,9,8,15,11,13,12,14,24,25,26,28,27,29/E:(2,3)/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;;;;s10;s18;s19s20;s6d15;s21s22s23;s11s16;s12s17;s13s17;s14s16;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;/rC:2.6038,-.4989,0;3.4748,.0022,0;.8679,-.4978,0;-.861,-1.5069,0;-2.6016,-.4985,0;.8679,1.5134,0;1.7371,0,0;1.7358,1.0056,0;-.8653,-.5012,0;-1.7356,.003,0;3.4726,1.0054,0;-1.7356,-2.0034,0;-2.607,-1.4985,0;2.6012,1.5124,0;;3.817,2.5999,0;-2.9482,-3.0919,0;-.0033,3.0028,0;-3.1015,1.6371,0;-2.1013,3.369,0;-1.7355,1.003,0;-.8694,2.5029,0;-2.6014,2.503,0;0,1.0056,0;-1.7354,2.003,0;4.224,1.6775,0;-1.9466,-2.988,0;-3.3565,-2.1712,0;2.814,2.4976,0;2.6037,-.9989,0;3.9079,-.2477,0;.8677,-.9978,0;-.4283,-1.7575,0;-3.0341,-.2476,0;.8679,2.0134,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-.2533,3.4358,0;.2467,2.5698,0;.4297,3.2528,0;-3.5345,1.8871,0;-2.6685,1.387,0;-3.3515,1.2041,0;-1.6684,3.119,0;-2.5343,3.6191,0;-1.8513,3.802,0;-2.2355,1.003,0;-1.2355,1.0029,0;-.6194,2.0699,0;-1.1193,2.9359,0;-3.0344,2.7531,0;
Duplicates	CHEMBL5185656_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185656_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185656_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185656_p0.sdf