CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194824_m2 (2537466)

Formula C₁₉H₁₉N₂O

MW 291.37

InChIKey CGQLBUCDKLJQOV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.0884

PSA 28.74

MR 95.981

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 223.69642

PM7_Total_Energy_ev -3248.80813

PM7_Electronic_Energy_ev -23942.42571

PM7_Dipole_Debye 6.24628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.894

PM7_LUMO_Energy_ev -4.569

PM7_COSMO_Area_square_ang 326.05

PM7_COSMO_Volue_cubic_ang 353.49

PM7_Electron_Affinity_ev 4.569

PM7_Ionization_Energy_ev 10.894

PM7_Energy_Gap_ev 6.325

PM7_Global_Hardness_ev 3.1625

PM7_Global_Softness_ev 0.31620553359683795

PM7_Chemical_Potential_ev -7.7315

PM7_Electronigativity_ev 7.7315

PM7_Back_Donation_Energy_ev -0.790625

PM7_Electrophilicity_ev 9.45076557312253

OPENEYE_Name 1-[6-(azetidin-1-ium-1-ylidene)xanthen-3-yl]azetidine

SMILES c1cc(cc2c1cc-3ccc(=[N+]4CCC4)cc3o2)N5CCC5

Canonical_SMILES C1CN(C1)c1ccc2c(c1)oc1c(c2)ccc(=[N]2CCC2)c1

InChI 1/C19H19N2O/c1-7-20(8-1)16-5-3-14-11-15-4-6-17(21-9-2-10-21)13-19(15)22-18(14)12-16/h3-6,11-13H,1-2,7-10H2/q+1

InChI_3D 1S/C19H19N2O/c1-7-20(8-1)16-5-3-14-11-15-4-6-17(21-9-2-10-21)13-19(15)22-18(14)12-16/h3-6,11-13H,1-2,7-10H2

AuxInfo 1/0/N:14,15,1,8,2,9,16,17,18,19,7,3,10,4,11,5,13,6,12,20,21,22/E:(1,2)(3,4)(5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:21+1/rA:41nCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;d8;;d7s8;d10s11;s9s10;;;s14;s14;s15;s15;s5s16s17;d13s18s19;s6s12;s1;s2;s3;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:3.404,2.1388,0;2.6862,1.4345,0;1.4632,2.6663,0;3.1415,3.1095,0;1.7157,1.6983,0;2.1713,3.3746,0;3.8574,3.8117,0;4.3165,5.4904,0;4.0568,6.4666,0;2.3711,6.0199,0;3.5994,4.7858,0;2.6266,5.0505,0;3.0841,6.7314,0;;2.4653,9.0648,0;.0051,.9999,0;.9999,-.0051,0;1.9631,8.2001,0;3.33,8.5626,0;1.005,.9948,0;2.8278,7.698,0;1.9172,4.3418,0;3.8864,2.0077,0;2.8124,.9507,0;.9806,2.7973,0;4.3396,3.6793,0;4.7988,5.3584,0;4.4114,6.8191,0;1.8884,6.1505,0;-.0026,-.5,0;-.5,.0026,0;2.7164,9.4972,0;2.0329,9.3159,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;1.5307,8.4512,0;1.712,7.7678,0;3.7623,8.3115,0;3.5811,8.995,0;

Duplicates CHEMBL5194824_m2;CHEMBL5222289

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194824_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194824_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194824_m2.sdf

Formula	C₁₉H₁₉N₂O
MW	291.37
InChIKey	CGQLBUCDKLJQOV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.0884
PSA	28.74
MR	95.981
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	223.69642
PM7_Total_Energy_ev	-3248.80813
PM7_Electronic_Energy_ev	-23942.42571
PM7_Dipole_Debye	6.24628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.894
PM7_LUMO_Energy_ev	-4.569
PM7_COSMO_Area_square_ang	326.05
PM7_COSMO_Volue_cubic_ang	353.49
PM7_Electron_Affinity_ev	4.569
PM7_Ionization_Energy_ev	10.894
PM7_Energy_Gap_ev	6.325
PM7_Global_Hardness_ev	3.1625
PM7_Global_Softness_ev	0.31620553359683795
PM7_Chemical_Potential_ev	-7.7315
PM7_Electronigativity_ev	7.7315
PM7_Back_Donation_Energy_ev	-0.790625
PM7_Electrophilicity_ev	9.45076557312253
OPENEYE_Name	1-[6-(azetidin-1-ium-1-ylidene)xanthen-3-yl]azetidine
SMILES	c1cc(cc2c1cc-3ccc(=[N+]4CCC4)cc3o2)N5CCC5
Canonical_SMILES	C1CN(C1)c1ccc2c(c1)oc1c(c2)ccc(=[N]2CCC2)c1
InChI	1/C19H19N2O/c1-7-20(8-1)16-5-3-14-11-15-4-6-17(21-9-2-10-21)13-19(15)22-18(14)12-16/h3-6,11-13H,1-2,7-10H2/q+1
InChI_3D	1S/C19H19N2O/c1-7-20(8-1)16-5-3-14-11-15-4-6-17(21-9-2-10-21)13-19(15)22-18(14)12-16/h3-6,11-13H,1-2,7-10H2
AuxInfo	1/0/N:14,15,1,8,2,9,16,17,18,19,7,3,10,4,11,5,13,6,12,20,21,22/E:(1,2)(3,4)(5,6)(7,8,9,10)(12,13)(14,15)(16,17)(18,19)(20,21)/CRV:21+1/rA:41nCCCCCCCCCCCCCCCCCCCNN+OHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;;d8;;d7s8;d10s11;s9s10;;;s14;s14;s15;s15;s5s16s17;d13s18s19;s6s12;s1;s2;s3;s7;s8;s9;s10;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;/rC:3.404,2.1388,0;2.6862,1.4345,0;1.4632,2.6663,0;3.1415,3.1095,0;1.7157,1.6983,0;2.1713,3.3746,0;3.8574,3.8117,0;4.3165,5.4904,0;4.0568,6.4666,0;2.3711,6.0199,0;3.5994,4.7858,0;2.6266,5.0505,0;3.0841,6.7314,0;;2.4653,9.0648,0;.0051,.9999,0;.9999,-.0051,0;1.9631,8.2001,0;3.33,8.5626,0;1.005,.9948,0;2.8278,7.698,0;1.9172,4.3418,0;3.8864,2.0077,0;2.8124,.9507,0;.9806,2.7973,0;4.3396,3.6793,0;4.7988,5.3584,0;4.4114,6.8191,0;1.8884,6.1505,0;-.0026,-.5,0;-.5,.0026,0;2.7164,9.4972,0;2.0329,9.3159,0;-.4949,1.0025,0;.0077,1.4999,0;1.4999,-.0077,0;.9973,-.5051,0;1.5307,8.4512,0;1.712,7.7678,0;3.7623,8.3115,0;3.5811,8.995,0;
Duplicates	CHEMBL5194824_m2;CHEMBL5222289
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194824_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194824_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194824_m2.sdf