CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192088_p7 (2534458)

Formula C₂₃H₂₄N₃O₄

MW 406.46

InChIKey GVDZELNIMNIXJF-OLMGIHCGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 6

Number_Bonds 59

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 3.1966

PSA 57.49

MR 120.777

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 106.74278

PM7_Total_Energy_ev -4879.66607

PM7_Electronic_Energy_ev -42712.24315

PM7_Dipole_Debye 5.43828

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.073

PM7_LUMO_Energy_ev -4.027

PM7_COSMO_Area_square_ang 389.37

PM7_COSMO_Volue_cubic_ang 472.86

PM7_Electron_Affinity_ev 4.027

PM7_Ionization_Energy_ev 11.073

PM7_Energy_Gap_ev 7.046

PM7_Global_Hardness_ev 3.523

PM7_Global_Softness_ev 0.2838489923360772

PM7_Chemical_Potential_ev -7.55

PM7_Electronigativity_ev 7.55

PM7_Back_Donation_Energy_ev -0.88075

PM7_Electrophilicity_ev 8.090051092818621

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

SMILES c1cc2c(c3c1cc(nc3)c4cc5c(cc4C[NH+]6CCN(CC6)C)OCO5)OCO2

Canonical_SMILES CN1CC[NH+](CC1)Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1

InChI 1/C23H23N3O4/c1-25-4-6-26(7-5-25)12-16-9-21-22(29-13-28-21)10-17(16)19-8-15-2-3-20-23(30-14-27-20)18(15)11-24-19/h2-3,8-11H,4-7,12-14H2,1H3/p+1/fC23H24N3O4/h26H/q+1

InChI_3D 1S/C23H23N3O4/c1-25-4-6-26(7-5-25)12-16-9-21-22(29-13-28-21)10-17(16)19-8-15-2-3-20-23(30-14-27-20)18(15)11-24-19/h2-3,8-11H,4-7,12-14H2,1H3/p+1

AuxInfo 1/1/N:22,1,2,16,17,18,19,3,5,4,6,23,21,20,7,10,9,8,15,11,13,12,14,24,25,26,27,29,28,30/E:(4,5)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;s16;s17;;;;s10;s6d15;s16s17s22;s18s19s23;s11s20;s12s21;s13s21;s14s20;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s26;/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;;-3.3732,3.3511,0;-2.0463,4.4687,0;-2.7257,2.5824,0;-1.3989,3.6999,0;3.817,2.5999,0;-2.9482,-3.0919,0;-3.6745,5.0554,0;-1.7355,1.003,0;0,1.0056,0;-3.0303,4.2905,0;-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;-3.8062,3.6011,0;-3.6943,2.9678,0;-1.614,4.7199,0;-2.2191,4.9379,0;-3.1588,2.3324,0;-2.5557,2.1122,0;-.9644,3.4524,0;-1.0789,4.0841,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-3.2921,5.3775,0;-4.057,4.7333,0;-3.9966,5.4378,0;-2.2355,1.003,0;-1.2355,1.0029,0;-1.2426,2.668,0;

Duplicates CHEMBL5192088_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192088_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192088_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192088_p7.sdf

Formula	C₂₃H₂₄N₃O₄
MW	406.46
InChIKey	GVDZELNIMNIXJF-OLMGIHCGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	6
Number_Bonds	59
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	3.1966
PSA	57.49
MR	120.777
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	106.74278
PM7_Total_Energy_ev	-4879.66607
PM7_Electronic_Energy_ev	-42712.24315
PM7_Dipole_Debye	5.43828
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.073
PM7_LUMO_Energy_ev	-4.027
PM7_COSMO_Area_square_ang	389.37
PM7_COSMO_Volue_cubic_ang	472.86
PM7_Electron_Affinity_ev	4.027
PM7_Ionization_Energy_ev	11.073
PM7_Energy_Gap_ev	7.046
PM7_Global_Hardness_ev	3.523
PM7_Global_Softness_ev	0.2838489923360772
PM7_Chemical_Potential_ev	-7.55
PM7_Electronigativity_ev	7.55
PM7_Back_Donation_Energy_ev	-0.88075
PM7_Electrophilicity_ev	8.090051092818621
OPENEYE_Name	7-[6-[(4-methylpiperazin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-[1,3]dioxolo[4,5-h]isoquinoline
SMILES	c1cc2c(c3c1cc(nc3)c4cc5c(cc4C[NH+]6CCN(CC6)C)OCO5)OCO2
Canonical_SMILES	CN1CC[NH+](CC1)Cc1cc2OCOc2cc1c1ncc2c(c1)ccc1c2OCO1
InChI	1/C23H23N3O4/c1-25-4-6-26(7-5-25)12-16-9-21-22(29-13-28-21)10-17(16)19-8-15-2-3-20-23(30-14-27-20)18(15)11-24-19/h2-3,8-11H,4-7,12-14H2,1H3/p+1/fC23H24N3O4/h26H/q+1
InChI_3D	1S/C23H23N3O4/c1-25-4-6-26(7-5-25)12-16-9-21-22(29-13-28-21)10-17(16)19-8-15-2-3-20-23(30-14-27-20)18(15)11-24-19/h2-3,8-11H,4-7,12-14H2,1H3/p+1
AuxInfo	1/1/N:22,1,2,16,17,18,19,3,5,4,6,23,21,20,7,10,9,8,15,11,13,12,14,24,25,26,27,29,28,30/E:(4,5)(6,7)/F:m/E:m/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s1d3;d6s7;d4;d5s9;s2;s4;s5d12;s8d11;s3s9;;;s16;s17;;;;s10;s6d15;s16s17s22;s18s19s23;s11s20;s12s21;s13s21;s14s20;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s26;/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;;-3.3732,3.3511,0;-2.0463,4.4687,0;-2.7257,2.5824,0;-1.3989,3.6999,0;3.817,2.5999,0;-2.9482,-3.0919,0;-3.6745,5.0554,0;-1.7355,1.003,0;0,1.0056,0;-3.0303,4.2905,0;-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;-3.8062,3.6011,0;-3.6943,2.9678,0;-1.614,4.7199,0;-2.2191,4.9379,0;-3.1588,2.3324,0;-2.5557,2.1122,0;-.9644,3.4524,0;-1.0789,4.0841,0;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-3.2921,5.3775,0;-4.057,4.7333,0;-3.9966,5.4378,0;-2.2355,1.003,0;-1.2355,1.0029,0;-1.2426,2.668,0;
Duplicates	CHEMBL5192088_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192088_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192088_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192088_p7.sdf