CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198581_p7 (2541509)

Formula C₂₃H₂₃N₂O₄

MW 391.45

InChIKey USYQRHGGZWJHHN-RSJSUHGHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 6

Number_Bonds 57

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.16

logP 4.4972

PSA 54.25

MR 113.966

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.21278

PM7_Total_Energy_ev -4680.58671

PM7_Electronic_Energy_ev -40236.85831

PM7_Dipole_Debye 7.4874

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.058

PM7_LUMO_Energy_ev -4.011

PM7_COSMO_Area_square_ang 373.88

PM7_COSMO_Volue_cubic_ang 453.37

PM7_Electron_Affinity_ev 4.011

PM7_Ionization_Energy_ev 11.058

PM7_Energy_Gap_ev 7.047

PM7_Global_Hardness_ev 3.5235

PM7_Global_Softness_ev 0.2838087129274869

PM7_Chemical_Potential_ev -7.5345

PM7_Electronigativity_ev 7.5345

PM7_Back_Donation_Energy_ev -0.880875

PM7_Electrophilicity_ev 8.055724457215836

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

SMILES c1cc2c(c3c1cc(nc3)c4cc5c(cc4C[NH+]6CCCCC6)OCO5)OCO2

Canonical_SMILES C1CC[NH+](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/p+1/fC23H23N2O4/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;;-3.0305,4.2906,0;-3.3735,3.3512,0;-2.0465,4.469,0;-2.7259,2.5824,0;-1.3989,3.7001,0;3.817,2.5999,0;-2.9482,-3.0919,0;-1.7355,1.003,0;0,1.0056,0;-1.7354,2.753,0;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;-3.0319,4.7906,0;-3.523,4.377,0;-3.8065,3.6012,0;-3.6946,2.9679,0;-1.6142,4.7202,0;-2.2193,4.9381,0;-3.159,2.3324,0;-2.5559,2.1122,0;-.9645,3.4527,0;-1.079,4.0844,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-1.2355,1.0029,0;-2.2355,1.003,0;-1.2426,2.668,0;

Duplicates CHEMBL5198581_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198581_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198581_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198581_p7.sdf

Formula	C₂₃H₂₃N₂O₄
MW	391.45
InChIKey	USYQRHGGZWJHHN-RSJSUHGHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	6
Number_Bonds	57
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.16
logP	4.4972
PSA	54.25
MR	113.966
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.21278
PM7_Total_Energy_ev	-4680.58671
PM7_Electronic_Energy_ev	-40236.85831
PM7_Dipole_Debye	7.4874
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.058
PM7_LUMO_Energy_ev	-4.011
PM7_COSMO_Area_square_ang	373.88
PM7_COSMO_Volue_cubic_ang	453.37
PM7_Electron_Affinity_ev	4.011
PM7_Ionization_Energy_ev	11.058
PM7_Energy_Gap_ev	7.047
PM7_Global_Hardness_ev	3.5235
PM7_Global_Softness_ev	0.2838087129274869
PM7_Chemical_Potential_ev	-7.5345
PM7_Electronigativity_ev	7.5345
PM7_Back_Donation_Energy_ev	-0.880875
PM7_Electrophilicity_ev	8.055724457215836
OPENEYE_Name	7-[6-(piperidin-1-ium-1-ylmethyl)-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILES	c1cc2c(c3c1cc(nc3)c4cc5c(cc4C[NH+]6CCCCC6)OCO5)OCO2
Canonical_SMILES	C1CC[NH+](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/p+1/fC23H23N2O4/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHH/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;s25;/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;;-3.0305,4.2906,0;-3.3735,3.3512,0;-2.0465,4.469,0;-2.7259,2.5824,0;-1.3989,3.7001,0;3.817,2.5999,0;-2.9482,-3.0919,0;-1.7355,1.003,0;0,1.0056,0;-1.7354,2.753,0;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;-3.0319,4.7906,0;-3.523,4.377,0;-3.8065,3.6012,0;-3.6946,2.9679,0;-1.6142,4.7202,0;-2.2193,4.9381,0;-3.159,2.3324,0;-2.5559,2.1122,0;-.9645,3.4527,0;-1.079,4.0844,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-1.2355,1.0029,0;-2.2355,1.003,0;-1.2426,2.668,0;
Duplicates	CHEMBL5198581_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198581_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198581_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198581_p7.sdf