CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189232_p7 (2531294)

Formula C₁₉H₂₁N₂O₄

MW 341.39

InChIKey CFFGJOIVRPVLGJ-UPQITKFHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 7

Unbranched_Chain 4

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 2.73

logP 1.61028

PSA 77.32

MR 93.3304

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 82.44883

PM7_Total_Energy_ev -4162.0007

PM7_Electronic_Energy_ev -30973.04461

PM7_Dipole_Debye 11.53674

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.873

PM7_LUMO_Energy_ev -3.955

PM7_COSMO_Area_square_ang 376.75

PM7_COSMO_Volue_cubic_ang 410.8

PM7_Electron_Affinity_ev 3.955

PM7_Ionization_Energy_ev 11.873

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -7.914

PM7_Electronigativity_ev 7.914

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 7.910002020712301

OPENEYE_Name 1,3-benzodioxol-4-ylmethyl-[2-(4-cyano-2,5-dimethoxy-phenyl)ethyl]ammonium

SMILES C(#N)c1cc(c(cc1OC)CC[NH2+]Cc2cccc3c2OCO3)OC

Canonical_SMILES COc1cc(C#N)c(cc1CC[NH2+]Cc1cccc2c1OCO2)OC

InChI 1/C19H20N2O4/c1-22-17-9-15(10-20)18(23-2)8-13(17)6-7-21-11-14-4-3-5-16-19(14)25-12-24-16/h3-5,8-9,21H,6-7,11-12H2,1-2H3/p+1/fC19H21N2O4/h21H/q+1

InChI_3D 1S/C19H20N2O4/c1-22-17-9-15(10-20)18(23-2)8-13(17)6-7-21-11-14-4-3-5-16-19(14)25-12-24-16/h3-5,8-9,21H,6-7,11-12H2,1-2H3/p+1

AuxInfo 1/1/N:15,16,2,3,4,17,19,6,5,1,18,14,9,8,7,10,12,13,11,20,21,24,25,22,23/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1d5;s3;s6;d4;d8s10;s5d9;d6s7;;;;s9;s8;s17;t1;s18s19;s10s14;s11s14;s12s15;s13s16;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;/rC:.8678,-9.5088,0;;0,-1.0058,0;.868,.5079,0;1.734,-8.0055,0;-.0049,-7.0071,0;.8639,-8.5089,0;.868,-1.5037,0;.8652,-6.5037,0;1.736,0,0;1.736,-1.0071,0;1.7302,-7.0055,0;-.0099,-8.0122,0;3.2858,-.5036,0;3.2441,-5.1291,0;-1.742,-8.0137,0;.8657,-5.5037,0;.8674,-2.5037,0;.8663,-4.5037,0;.8716,-10.5088,0;.8669,-3.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.245,-6.1291,0;-.8755,-8.513,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;2.1676,-8.2545,0;-.4374,-6.7562,0;3.6573,-.169,0;3.6574,-.8382,0;2.7441,-5.1296,0;3.7441,-5.1287,0;3.2437,-4.6291,0;-1.4924,-7.5805,0;-1.9916,-8.447,0;-2.1752,-7.7641,0;.3657,-5.5034,0;1.3657,-5.504,0;1.3674,-2.504,0;.3674,-2.5034,0;.3663,-4.5034,0;1.3663,-4.504,0;1.3669,-3.504,0;.3669,-3.5034,0;

Duplicates CHEMBL5189232_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189232_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189232_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189232_p7.sdf

Formula	C₁₉H₂₁N₂O₄
MW	341.39
InChIKey	CFFGJOIVRPVLGJ-UPQITKFHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	7
Unbranched_Chain	4
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	2.73
logP	1.61028
PSA	77.32
MR	93.3304
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	82.44883
PM7_Total_Energy_ev	-4162.0007
PM7_Electronic_Energy_ev	-30973.04461
PM7_Dipole_Debye	11.53674
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.873
PM7_LUMO_Energy_ev	-3.955
PM7_COSMO_Area_square_ang	376.75
PM7_COSMO_Volue_cubic_ang	410.8
PM7_Electron_Affinity_ev	3.955
PM7_Ionization_Energy_ev	11.873
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-7.914
PM7_Electronigativity_ev	7.914
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	7.910002020712301
OPENEYE_Name	1,3-benzodioxol-4-ylmethyl-[2-(4-cyano-2,5-dimethoxy-phenyl)ethyl]ammonium
SMILES	C(#N)c1cc(c(cc1OC)CC[NH2+]Cc2cccc3c2OCO3)OC
Canonical_SMILES	COc1cc(C#N)c(cc1CC[NH2+]Cc1cccc2c1OCO2)OC
InChI	1/C19H20N2O4/c1-22-17-9-15(10-20)18(23-2)8-13(17)6-7-21-11-14-4-3-5-16-19(14)25-12-24-16/h3-5,8-9,21H,6-7,11-12H2,1-2H3/p+1/fC19H21N2O4/h21H/q+1
InChI_3D	1S/C19H20N2O4/c1-22-17-9-15(10-20)18(23-2)8-13(17)6-7-21-11-14-4-3-5-16-19(14)25-12-24-16/h3-5,8-9,21H,6-7,11-12H2,1-2H3/p+1
AuxInfo	1/1/N:15,16,2,3,4,17,19,6,5,1,18,14,9,8,7,10,12,13,11,20,21,24,25,22,23/F:m/rA:46nCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;;s1d5;s3;s6;d4;d8s10;s5d9;d6s7;;;;s9;s8;s17;t1;s18s19;s10s14;s11s14;s12s15;s13s16;s2;s3;s4;s5;s6;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s21;s21;/rC:.8678,-9.5088,0;;0,-1.0058,0;.868,.5079,0;1.734,-8.0055,0;-.0049,-7.0071,0;.8639,-8.5089,0;.868,-1.5037,0;.8652,-6.5037,0;1.736,0,0;1.736,-1.0071,0;1.7302,-7.0055,0;-.0099,-8.0122,0;3.2858,-.5036,0;3.2441,-5.1291,0;-1.742,-8.0137,0;.8657,-5.5037,0;.8674,-2.5037,0;.8663,-4.5037,0;.8716,-10.5088,0;.8669,-3.5037,0;2.6938,.311,0;2.6938,-1.3184,0;3.245,-6.1291,0;-.8755,-8.513,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;2.1676,-8.2545,0;-.4374,-6.7562,0;3.6573,-.169,0;3.6574,-.8382,0;2.7441,-5.1296,0;3.7441,-5.1287,0;3.2437,-4.6291,0;-1.4924,-7.5805,0;-1.9916,-8.447,0;-2.1752,-7.7641,0;.3657,-5.5034,0;1.3657,-5.504,0;1.3674,-2.504,0;.3674,-2.5034,0;.3663,-4.5034,0;1.3663,-4.504,0;1.3669,-3.504,0;.3669,-3.5034,0;
Duplicates	CHEMBL5189232_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189232_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189232_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189232_p7.sdf