CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198581_p0 (2541508)

Formula C₂₃H₂₂N₂O₄

MW 390.44

InChIKey USYQRHGGZWJHHN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

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 4.16

logP 4.283

PSA 53.05

MR 113.003

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.32153

PM7_Total_Energy_ev -4673.04345

PM7_Electronic_Energy_ev -39611.2863

PM7_Dipole_Debye 2.66432

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.443

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 375.02

PM7_COSMO_Volue_cubic_ang 453.87

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 8.443

PM7_Energy_Gap_ev 7.464

PM7_Global_Hardness_ev 3.732

PM7_Global_Softness_ev 0.2679528403001072

PM7_Chemical_Potential_ev -4.711

PM7_Electronigativity_ev 4.711

PM7_Back_Donation_Energy_ev -0.933

PM7_Electrophilicity_ev 2.9734084941050374

OPENEYE_Name 7-[6-(1-piperidylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline

SMILES c1cc2c(c3c1cc(nc3)c4cc5c(cc4CN6CCCCC6)OCO5)OCO2

Canonical_SMILES C1CCN(CC1)Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1

InChI 1/C23H22N2O4/c1-2-6-25(7-3-1)12-16-9-21-22(28-13-27-21)10-17(16)19-8-15-4-5-20-23(29-14-26-20)18(15)11-24-19/h4-5,8-11H,1-3,6-7,12-14H2

InChI_3D 1S/C23H22N2O4/c1-2-6-25(7-3-1)12-16-9-21-22(28-13-27-21)10-17(16)19-8-15-4-5-20-23(29-14-26-20)18(15)11-24-19/h4-5,8-11H,1-3,6-7,12-14H2

AuxInfo 1/0/N:16,17,18,1,2,19,20,3,5,4,6,23,22,21,7,10,9,8,15,11,13,12,14,24,25,26,28,27,29/E:(2,3)(6,7)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;s16;s16;s17;s18;;;s10;s6d15;s19s20s23;s11s21;s12s22;s13s22;s14s21;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;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;;-1.7353,4.0134,0;-.8678,3.5158,0;-2.6028,3.5159,0;-.8679,2.5106,0;-2.6029,2.5107,0;3.817,2.5999,0;-2.9482,-3.0919,0;-1.7355,1.003,0;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;-2.0562,4.3967,0;-1.4142,4.3967,0;-.6977,3.986,0;-.3753,3.4294,0;-3.0953,3.4296,0;-2.7729,3.9861,0;-.3757,2.5983,0;-.6951,2.0414,0;-2.7758,2.0416,0;-3.0951,2.5986,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-2.2355,1.003,0;-1.2355,1.0029,0;

Duplicates CHEMBL5198581_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198581_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198581_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198581_p0.sdf

Formula	C₂₃H₂₂N₂O₄
MW	390.44
InChIKey	USYQRHGGZWJHHN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
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	4.16
logP	4.283
PSA	53.05
MR	113.003
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.32153
PM7_Total_Energy_ev	-4673.04345
PM7_Electronic_Energy_ev	-39611.2863
PM7_Dipole_Debye	2.66432
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.443
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	375.02
PM7_COSMO_Volue_cubic_ang	453.87
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	8.443
PM7_Energy_Gap_ev	7.464
PM7_Global_Hardness_ev	3.732
PM7_Global_Softness_ev	0.2679528403001072
PM7_Chemical_Potential_ev	-4.711
PM7_Electronigativity_ev	4.711
PM7_Back_Donation_Energy_ev	-0.933
PM7_Electrophilicity_ev	2.9734084941050374
OPENEYE_Name	7-[6-(1-piperidylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILES	c1cc2c(c3c1cc(nc3)c4cc5c(cc4CN6CCCCC6)OCO5)OCO2
Canonical_SMILES	C1CCN(CC1)Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1
InChI	1/C23H22N2O4/c1-2-6-25(7-3-1)12-16-9-21-22(28-13-27-21)10-17(16)19-8-15-4-5-20-23(29-14-26-20)18(15)11-24-19/h4-5,8-11H,1-3,6-7,12-14H2
InChI_3D	1S/C23H22N2O4/c1-2-6-25(7-3-1)12-16-9-21-22(28-13-27-21)10-17(16)19-8-15-4-5-20-23(29-14-26-20)18(15)11-24-19/h4-5,8-11H,1-3,6-7,12-14H2
AuxInfo	1/0/N:16,17,18,1,2,19,20,3,5,4,6,23,22,21,7,10,9,8,15,11,13,12,14,24,25,26,28,27,29/E:(2,3)(6,7)/rA:51nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;s16;s16;s17;s18;;;s10;s6d15;s19s20s23;s11s21;s12s22;s13s22;s14s21;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;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;;-1.7353,4.0134,0;-.8678,3.5158,0;-2.6028,3.5159,0;-.8679,2.5106,0;-2.6029,2.5107,0;3.817,2.5999,0;-2.9482,-3.0919,0;-1.7355,1.003,0;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;-2.0562,4.3967,0;-1.4142,4.3967,0;-.6977,3.986,0;-.3753,3.4294,0;-3.0953,3.4296,0;-2.7729,3.9861,0;-.3757,2.5983,0;-.6951,2.0414,0;-2.7758,2.0416,0;-3.0951,2.5986,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-2.2355,1.003,0;-1.2355,1.0029,0;
Duplicates	CHEMBL5198581_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198581_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198581_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198581_p0.sdf