CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193600_p7 (2536110)

Formula C₂₀H₁₉N₂O₄

MW 351.38

InChIKey MZYGGHRDOGLHJM-RHIQYOAINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 49

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 3.25

logP 2.0037

PSA 54.25

MR 98.0387

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 96.7074

PM7_Total_Energy_ev -4257.71428

PM7_Electronic_Energy_ev -33736.03504

PM7_Dipole_Debye 9.15516

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.139

PM7_LUMO_Energy_ev -4.049

PM7_COSMO_Area_square_ang 344.63

PM7_COSMO_Volue_cubic_ang 399.98

PM7_Electron_Affinity_ev 4.049

PM7_Ionization_Energy_ev 11.139

PM7_Energy_Gap_ev 7.09

PM7_Global_Hardness_ev 3.545

PM7_Global_Softness_ev 0.2820874471086037

PM7_Chemical_Potential_ev -7.594

PM7_Electronigativity_ev 7.594

PM7_Back_Donation_Energy_ev -0.88625

PM7_Electrophilicity_ev 8.13382736248237

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

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

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

InChI 1/C20H18N2O4/c1-22(2)9-15-13(4-6-18-20(15)26-11-24-18)16-7-14-12(8-21-16)3-5-17-19(14)25-10-23-17/h3-8H,9-11H2,1-2H3/p+1/fC20H19N2O4/h22H/q+1

InChI_3D 1S/C20H18N2O4/c1-22(2)9-15-13(4-6-18-20(15)26-11-24-18)16-7-14-12(8-21-16)3-5-17-19(14)25-10-23-17/h3-8H,9-11H2,1-2H3/p+1

AuxInfo 1/1/N:18,19,1,2,3,4,5,6,20,16,17,7,9,8,10,15,11,12,13,14,21,22,23,24,25,26/E:(1,2)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;d5s7;s2;d9;s3;s4;s8d11;s10d12;s5s9;;;;;s10;s6d15;s18s19s20;s11s16;s12s17;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/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;1.3602,2.6398,0;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;.9274,2.3894,0;1.7929,2.8902,0;1.6106,2.207,0;1.9753,3.5734,0;1.4745,4.4389,0;2.1577,4.2566,0;.2442,2.5718,0;-.2566,3.4373,0;.609,3.9381,0;

Duplicates CHEMBL5193600_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193600_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193600_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193600_p7.sdf

Formula	C₂₀H₁₉N₂O₄
MW	351.38
InChIKey	MZYGGHRDOGLHJM-RHIQYOAINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	49
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	3.25
logP	2.0037
PSA	54.25
MR	98.0387
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	96.7074
PM7_Total_Energy_ev	-4257.71428
PM7_Electronic_Energy_ev	-33736.03504
PM7_Dipole_Debye	9.15516
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.139
PM7_LUMO_Energy_ev	-4.049
PM7_COSMO_Area_square_ang	344.63
PM7_COSMO_Volue_cubic_ang	399.98
PM7_Electron_Affinity_ev	4.049
PM7_Ionization_Energy_ev	11.139
PM7_Energy_Gap_ev	7.09
PM7_Global_Hardness_ev	3.545
PM7_Global_Softness_ev	0.2820874471086037
PM7_Chemical_Potential_ev	-7.594
PM7_Electronigativity_ev	7.594
PM7_Back_Donation_Energy_ev	-0.88625
PM7_Electrophilicity_ev	8.13382736248237
OPENEYE_Name	[5-([1,3]dioxolo[4,5-f]isoquinolin-8-yl)-1,3-benzodioxol-4-yl]methyl-dimethyl-ammonium
SMILES	c1cc2c(c3c1cnc(c3)c4ccc5c(c4C[NH+](C)C)OCO5)OCO2
Canonical_SMILES	C[NH+](Cc1c(ccc2c1OCO2)c1ncc2c(c1)c1OCOc1cc2)C
InChI	1/C20H18N2O4/c1-22(2)9-15-13(4-6-18-20(15)26-11-24-18)16-7-14-12(8-21-16)3-5-17-19(14)25-10-23-17/h3-8H,9-11H2,1-2H3/p+1/fC20H19N2O4/h22H/q+1
InChI_3D	1S/C20H18N2O4/c1-22(2)9-15-13(4-6-18-20(15)26-11-24-18)16-7-14-12(8-21-16)3-5-17-19(14)25-10-23-17/h3-8H,9-11H2,1-2H3/p+1
AuxInfo	1/1/N:18,19,1,2,3,4,5,6,20,16,17,7,9,8,10,15,11,12,13,14,21,22,23,24,25,26/E:(1,2)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d6;d5s7;s2;d9;s3;s4;s8d11;s10d12;s5s9;;;;;s10;s6d15;s18s19s20;s11s16;s12s17;s13s16;s14s17;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s22;/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;1.3602,2.6398,0;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;.9274,2.3894,0;1.7929,2.8902,0;1.6106,2.207,0;1.9753,3.5734,0;1.4745,4.4389,0;2.1577,4.2566,0;.2442,2.5718,0;-.2566,3.4373,0;.609,3.9381,0;
Duplicates	CHEMBL5193600_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193600_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193600_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193600_p7.sdf