CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191535_m2_t0 (2533873)

Formula C₂₃H₂₂N₃

MW 340.45

InChIKey BIQFKCGVJCYFCD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 52

Rotat_Bonds 3

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 5.92

logP 5.775

PSA 14.27

MR 109.816

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 246.31195

PM7_Total_Energy_ev -3673.07343

PM7_Electronic_Energy_ev -31322.81226

PM7_Dipole_Debye 6.06093

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.282

PM7_LUMO_Energy_ev -4.475

PM7_COSMO_Area_square_ang 364.1

PM7_COSMO_Volue_cubic_ang 427.13

PM7_Electron_Affinity_ev 4.475

PM7_Ionization_Energy_ev 11.282

PM7_Energy_Gap_ev 6.807

PM7_Global_Hardness_ev 3.4035

PM7_Global_Softness_ev 0.2938151902453357

PM7_Chemical_Potential_ev -7.8785

PM7_Electronigativity_ev 7.8785

PM7_Back_Donation_Energy_ev -0.850875

PM7_Electrophilicity_ev 9.118666409578376

OPENEYE_Name 16-isobutyl-4-phenyl-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaene

SMILES c1ccc(cc1)[n+]2cc3c4c(c5ccccc5n4CC(C)C)ccn3c2

Canonical_SMILES CC(Cn1c2ccccc2c2c1c1cn(cn1cc2)c1ccccc1)C

InChI 1/C23H22N3/c1-17(2)14-26-21-11-7-6-10-19(21)20-12-13-24-16-25(15-22(24)23(20)26)18-8-4-3-5-9-18/h3-13,15-17H,14H2,1-2H3/q+1

InChI_3D 1S/C23H22N3/c1-17(2)14-26-21-11-7-6-10-19(21)20-12-13-24-16-25(15-22(24)23(20)26)18-8-4-3-5-9-18/h3-13,15-17H,14H2,1-2H3

AuxInfo 1/0/N:20,21,1,4,5,2,3,8,9,6,7,18,19,22,10,11,23,15,12,13,14,16,17,24,26,25/E:(1,2)(4,5)(8,9)/CRV:25+1/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6;s12;d7s12;d8s9;d10;d13s16;s13;d18;;;;s20s21s22;s11s16s19;s14s17s22;s10d11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:;1.8736,8.6067,0;2.7872,8.2,0;-.8675,.4975,0;.8675,.4975,0;1.0646,8.019,0;2.8917,7.2055,0;-.8675,1.5027,0;.8675,1.5027,0;.809,3.5982,0;-.809,3.5982,0;1.1691,7.0244,0;.5,6.2813,0;2.0827,6.6177,0;0,2.0104,0;.5,4.5492,0;1,5.4153,0;-.5,6.2813,0;-1,5.4153,0;4.1336,5.0281,0;4.2076,3.6158,0;2.7213,4.954,0;3.4644,4.2849,0;-.5,4.5492,0;1.9781,5.6232,0;0,3.0104,0;0,-.5,0;1.8214,9.104,0;3.1917,8.4939,0;-1.3001,.2469,0;1.3001,.2469,0;.6078,8.2223,0;3.3485,7.0021,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2845,3.4437,0;-1.2845,3.4437,0;-.75,6.7143,0;-1.5,5.4153,0;3.762,5.3626,0;4.5051,4.6935,0;4.4681,5.3996,0;4.5421,3.9874,0;3.873,3.2442,0;4.5792,3.2812,0;2.3867,4.5825,0;3.0559,5.3256,0;3.1299,3.9133,0;

Duplicates CHEMBL5191535_m2_t0;CHEMBL5191535_m2_t1;CHEMBL5222442_t0;CHEMBL5222442_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191535_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191535_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191535_m2_t0.sdf

Formula	C₂₃H₂₂N₃
MW	340.45
InChIKey	BIQFKCGVJCYFCD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	52
Rotat_Bonds	3
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	5.92
logP	5.775
PSA	14.27
MR	109.816
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	246.31195
PM7_Total_Energy_ev	-3673.07343
PM7_Electronic_Energy_ev	-31322.81226
PM7_Dipole_Debye	6.06093
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.282
PM7_LUMO_Energy_ev	-4.475
PM7_COSMO_Area_square_ang	364.1
PM7_COSMO_Volue_cubic_ang	427.13
PM7_Electron_Affinity_ev	4.475
PM7_Ionization_Energy_ev	11.282
PM7_Energy_Gap_ev	6.807
PM7_Global_Hardness_ev	3.4035
PM7_Global_Softness_ev	0.2938151902453357
PM7_Chemical_Potential_ev	-7.8785
PM7_Electronigativity_ev	7.8785
PM7_Back_Donation_Energy_ev	-0.850875
PM7_Electrophilicity_ev	9.118666409578376
OPENEYE_Name	16-isobutyl-4-phenyl-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaene
SMILES	c1ccc(cc1)[n+]2cc3c4c(c5ccccc5n4CC(C)C)ccn3c2
Canonical_SMILES	CC(Cn1c2ccccc2c2c1c1cn(cn1cc2)c1ccccc1)C
InChI	1/C23H22N3/c1-17(2)14-26-21-11-7-6-10-19(21)20-12-13-24-16-25(15-22(24)23(20)26)18-8-4-3-5-9-18/h3-13,15-17H,14H2,1-2H3/q+1
InChI_3D	1S/C23H22N3/c1-17(2)14-26-21-11-7-6-10-19(21)20-12-13-24-16-25(15-22(24)23(20)26)18-8-4-3-5-9-18/h3-13,15-17H,14H2,1-2H3
AuxInfo	1/0/N:20,21,1,4,5,2,3,8,9,6,7,18,19,22,10,11,23,15,12,13,14,16,17,24,26,25/E:(1,2)(4,5)(8,9)/CRV:25+1/rA:48nCCCCCCCCCCCCCCCCCCCCCCCNNN+HHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;;;d6;s12;d7s12;d8s9;d10;d13s16;s13;d18;;;;s20s21s22;s11s16s19;s14s17s22;s10d11s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;/rC:;1.8736,8.6067,0;2.7872,8.2,0;-.8675,.4975,0;.8675,.4975,0;1.0646,8.019,0;2.8917,7.2055,0;-.8675,1.5027,0;.8675,1.5027,0;.809,3.5982,0;-.809,3.5982,0;1.1691,7.0244,0;.5,6.2813,0;2.0827,6.6177,0;0,2.0104,0;.5,4.5492,0;1,5.4153,0;-.5,6.2813,0;-1,5.4153,0;4.1336,5.0281,0;4.2076,3.6158,0;2.7213,4.954,0;3.4644,4.2849,0;-.5,4.5492,0;1.9781,5.6232,0;0,3.0104,0;0,-.5,0;1.8214,9.104,0;3.1917,8.4939,0;-1.3001,.2469,0;1.3001,.2469,0;.6078,8.2223,0;3.3485,7.0021,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2845,3.4437,0;-1.2845,3.4437,0;-.75,6.7143,0;-1.5,5.4153,0;3.762,5.3626,0;4.5051,4.6935,0;4.4681,5.3996,0;4.5421,3.9874,0;3.873,3.2442,0;4.5792,3.2812,0;2.3867,4.5825,0;3.0559,5.3256,0;3.1299,3.9133,0;
Duplicates	CHEMBL5191535_m2_t0;CHEMBL5191535_m2_t1;CHEMBL5222442_t0;CHEMBL5222442_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191535_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191535_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191535_m2_t0.sdf