CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185656_p7 (2527455)

Formula C₂₃H₂₅N₂O₄

MW 393.46

InChIKey DKIPQTQYFUGDIF-YOTTZTFUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 58

Rotat_Bonds 5

Unbranched_Chain 2

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 4.58

logP 3.1724

PSA 54.25

MR 112.46

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.60576

PM7_Total_Energy_ev -4707.73854

PM7_Electronic_Energy_ev -41219.12152

PM7_Dipole_Debye 7.94468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.046

PM7_LUMO_Energy_ev -3.988

PM7_COSMO_Area_square_ang 381.88

PM7_COSMO_Volue_cubic_ang 467.52

PM7_Electron_Affinity_ev 3.988

PM7_Ionization_Energy_ev 11.046

PM7_Energy_Gap_ev 7.058

PM7_Global_Hardness_ev 3.529

PM7_Global_Softness_ev 0.2833663927458204

PM7_Chemical_Potential_ev -7.517

PM7_Electronigativity_ev 7.517

PM7_Back_Donation_Energy_ev -0.88225

PM7_Electrophilicity_ev 8.005849957495041

OPENEYE_Name (~{R})-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl-ethyl-isopropyl-ammonium

SMILES c1cc2c(c3c1cc(nc3)c4cc5c(cc4C[NH+](CC)C(C)C)OCO5)OCO2

Canonical_SMILES CC[N@@H+](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/p+1/fC23H25N2O4/h25H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;;3.817,2.5999,0;-2.9482,-3.0919,0;-3.7354,2.7531,0;-.7355,1.7529,0;-.7353,3.7529,0;-1.7355,1.753,0;-2.7354,2.7531,0;-.7354,2.7529,0;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;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-3.7354,2.2531,0;-3.7353,3.2531,0;-4.2354,2.7532,0;-.2355,1.7528,0;-1.2355,1.7529,0;-.7355,1.2529,0;-1.2353,3.7529,0;-.2353,3.7528,0;-.7352,4.2529,0;-2.2355,1.753,0;-1.2355,1.7529,0;-2.7353,3.2531,0;-2.7354,2.2531,0;-.2354,2.7528,0;-1.7353,3.253,0;

Duplicates CHEMBL5185656_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185656_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185656_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185656_p7.sdf

Formula	C₂₃H₂₅N₂O₄
MW	393.46
InChIKey	DKIPQTQYFUGDIF-YOTTZTFUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	58
Rotat_Bonds	5
Unbranched_Chain	2
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	4.58
logP	3.1724
PSA	54.25
MR	112.46
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.60576
PM7_Total_Energy_ev	-4707.73854
PM7_Electronic_Energy_ev	-41219.12152
PM7_Dipole_Debye	7.94468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.046
PM7_LUMO_Energy_ev	-3.988
PM7_COSMO_Area_square_ang	381.88
PM7_COSMO_Volue_cubic_ang	467.52
PM7_Electron_Affinity_ev	3.988
PM7_Ionization_Energy_ev	11.046
PM7_Energy_Gap_ev	7.058
PM7_Global_Hardness_ev	3.529
PM7_Global_Softness_ev	0.2833663927458204
PM7_Chemical_Potential_ev	-7.517
PM7_Electronigativity_ev	7.517
PM7_Back_Donation_Energy_ev	-0.88225
PM7_Electrophilicity_ev	8.005849957495041
OPENEYE_Name	(~{R})-[6-([1,3]dioxolo[4,5-h]isoquinolin-7-yl)-1,3-benzodioxol-5-yl]methyl-ethyl-isopropyl-ammonium
SMILES	c1cc2c(c3c1cc(nc3)c4cc5c(cc4C[NH+](CC)C(C)C)OCO5)OCO2
Canonical_SMILES	CC[N@@H+](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/p+1/fC23H25N2O4/h25H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:54cCCCCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;;3.817,2.5999,0;-2.9482,-3.0919,0;-3.7354,2.7531,0;-.7355,1.7529,0;-.7353,3.7529,0;-1.7355,1.753,0;-2.7354,2.7531,0;-.7354,2.7529,0;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;3.7146,3.0893,0;4.293,2.7529,0;-2.8449,-3.5811,0;-3.424,-3.2457,0;-3.7354,2.2531,0;-3.7353,3.2531,0;-4.2354,2.7532,0;-.2355,1.7528,0;-1.2355,1.7529,0;-.7355,1.2529,0;-1.2353,3.7529,0;-.2353,3.7528,0;-.7352,4.2529,0;-2.2355,1.753,0;-1.2355,1.7529,0;-2.7353,3.2531,0;-2.7354,2.2531,0;-.2354,2.7528,0;-1.7353,3.253,0;
Duplicates	CHEMBL5185656_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185656_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185656_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185656_p7.sdf