CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185470_p7 (2527259)

Formula C₁₉H₁₇N₂O₄

MW 337.35

InChIKey LWQGOCHZKFUMBW-WCXDAUKANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 2.0524

PSA 66.42

MR 93.1374

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.43968

PM7_Total_Energy_ev -4107.84106

PM7_Electronic_Energy_ev -31159.51942

PM7_Dipole_Debye 9.27226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.184

PM7_LUMO_Energy_ev -4.115

PM7_COSMO_Area_square_ang 332.93

PM7_COSMO_Volue_cubic_ang 374.44

PM7_Electron_Affinity_ev 4.115

PM7_Ionization_Energy_ev 11.184

PM7_Energy_Gap_ev 7.069

PM7_Global_Hardness_ev 3.5345

PM7_Global_Softness_ev 0.2829254491441505

PM7_Chemical_Potential_ev -7.6495

PM7_Electronigativity_ev 7.6495

PM7_Back_Donation_Energy_ev -0.883625

PM7_Electrophilicity_ev 8.27767014429198

OPENEYE_Name [5-([1,3]dioxolo[4,5-f]isoquinolin-8-yl)-1,3-benzodioxol-4-yl]methyl-methyl-ammonium

SMILES c1cc2c(c3c1cnc(c3)c4ccc5c(c4C[NH2+]C)OCO5)OCO2

Canonical_SMILES C[NH2+]Cc1c(ccc2c1OCO2)c1ncc2c(c1)c1OCOc1cc2

InChI 1/C19H16N2O4/c1-20-8-14-12(3-5-17-19(14)25-10-23-17)15-6-13-11(7-21-15)2-4-16-18(13)24-9-22-16/h2-7,20H,8-10H2,1H3/p+1/fC19H17N2O4/h20H/q+1

InChI_3D 1S/C19H16N2O4/c1-20-8-14-12(3-5-17-19(14)25-10-23-17)15-6-13-11(7-21-15)2-4-16-18(13)24-9-22-16/h2-7,20H,8-10H2,1H3/p+1

AuxInfo 1/1/N:18,1,2,3,4,5,6,19,16,17,7,9,8,10,15,11,12,13,14,21,20,22,23,24,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;d5s7;s2;d9;s3;s4;s8d11;s10d12;s5s9;;;;s10;s6d15;s18s19;s11s16;s12s17;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s21;/rC:2.6038,-.4989,0;-1.7378,.9989,0;3.4748,.0022,0;-2.6124,1.4954,0;.8679,1.5134,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0056,0;-.8675,1.5031,0;-.8718,2.5037,0;3.4726,1.0054,0;-2.608,2.501,0;2.6012,1.5124,0;-1.7366,3.0059,0;0,1.0056,0;3.817,2.5999,0;-2.9492,4.0945,0;1.7249,4.0062,0;-.0062,3.0045,0;;.8594,3.5054,0;4.224,1.6775,0;-3.3572,3.1739,0;2.814,2.4976,0;-1.9474,3.9907,0;2.6037,-.9989,0;-1.7356,.4989,0;3.9079,-.2477,0;-3.045,1.2447,0;.8679,2.0134,0;.8677,-.9978,0;3.7146,3.0893,0;4.293,2.7529,0;-3.4249,4.2482,0;-2.8459,4.5837,0;1.9753,3.5734,0;1.4745,4.4389,0;2.1577,4.2566,0;-.2566,3.4373,0;.2442,2.5718,0;.609,3.9381,0;1.1098,3.0726,0;

Duplicates CHEMBL5185470_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185470_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185470_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185470_p7.sdf

Formula	C₁₉H₁₇N₂O₄
MW	337.35
InChIKey	LWQGOCHZKFUMBW-WCXDAUKANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	2.0524
PSA	66.42
MR	93.1374
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.43968
PM7_Total_Energy_ev	-4107.84106
PM7_Electronic_Energy_ev	-31159.51942
PM7_Dipole_Debye	9.27226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.184
PM7_LUMO_Energy_ev	-4.115
PM7_COSMO_Area_square_ang	332.93
PM7_COSMO_Volue_cubic_ang	374.44
PM7_Electron_Affinity_ev	4.115
PM7_Ionization_Energy_ev	11.184
PM7_Energy_Gap_ev	7.069
PM7_Global_Hardness_ev	3.5345
PM7_Global_Softness_ev	0.2829254491441505
PM7_Chemical_Potential_ev	-7.6495
PM7_Electronigativity_ev	7.6495
PM7_Back_Donation_Energy_ev	-0.883625
PM7_Electrophilicity_ev	8.27767014429198
OPENEYE_Name	[5-([1,3]dioxolo[4,5-f]isoquinolin-8-yl)-1,3-benzodioxol-4-yl]methyl-methyl-ammonium
SMILES	c1cc2c(c3c1cnc(c3)c4ccc5c(c4C[NH2+]C)OCO5)OCO2
Canonical_SMILES	C[NH2+]Cc1c(ccc2c1OCO2)c1ncc2c(c1)c1OCOc1cc2
InChI	1/C19H16N2O4/c1-20-8-14-12(3-5-17-19(14)25-10-23-17)15-6-13-11(7-21-15)2-4-16-18(13)24-9-22-16/h2-7,20H,8-10H2,1H3/p+1/fC19H17N2O4/h20H/q+1
InChI_3D	1S/C19H16N2O4/c1-20-8-14-12(3-5-17-19(14)25-10-23-17)15-6-13-11(7-21-15)2-4-16-18(13)24-9-22-16/h2-7,20H,8-10H2,1H3/p+1
AuxInfo	1/1/N:18,1,2,3,4,5,6,19,16,17,7,9,8,10,15,11,12,13,14,21,20,22,23,24,25/F:m/rA:42nCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;d5s7;s2;d9;s3;s4;s8d11;s10d12;s5s9;;;;s10;s6d15;s18s19;s11s16;s12s17;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s21;s21;/rC:2.6038,-.4989,0;-1.7378,.9989,0;3.4748,.0022,0;-2.6124,1.4954,0;.8679,1.5134,0;.8679,-.4978,0;1.7371,0,0;1.7358,1.0056,0;-.8675,1.5031,0;-.8718,2.5037,0;3.4726,1.0054,0;-2.608,2.501,0;2.6012,1.5124,0;-1.7366,3.0059,0;0,1.0056,0;3.817,2.5999,0;-2.9492,4.0945,0;1.7249,4.0062,0;-.0062,3.0045,0;;.8594,3.5054,0;4.224,1.6775,0;-3.3572,3.1739,0;2.814,2.4976,0;-1.9474,3.9907,0;2.6037,-.9989,0;-1.7356,.4989,0;3.9079,-.2477,0;-3.045,1.2447,0;.8679,2.0134,0;.8677,-.9978,0;3.7146,3.0893,0;4.293,2.7529,0;-3.4249,4.2482,0;-2.8459,4.5837,0;1.9753,3.5734,0;1.4745,4.4389,0;2.1577,4.2566,0;-.2566,3.4373,0;.2442,2.5718,0;.609,3.9381,0;1.1098,3.0726,0;
Duplicates	CHEMBL5185470_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185470_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185470_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185470_p7.sdf