CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194089_m2_t0 (2536661)

Formula C₂₂H₂₁N₄

MW 341.43

InChIKey CJFHFFRIUDHOII-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 51

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.89

logP 4.722

PSA 17.51

MR 109.602

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 262.2603

PM7_Total_Energy_ev -3722.60504

PM7_Electronic_Energy_ev -30108.6819

PM7_Dipole_Debye 5.48421

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.838

PM7_LUMO_Energy_ev -4.07

PM7_COSMO_Area_square_ang 369.1

PM7_COSMO_Volue_cubic_ang 413.96

PM7_Electron_Affinity_ev 4.07

PM7_Ionization_Energy_ev 10.838

PM7_Energy_Gap_ev 6.768

PM7_Global_Hardness_ev 3.384

PM7_Global_Softness_ev 0.29550827423167847

PM7_Chemical_Potential_ev -7.454

PM7_Electronigativity_ev 7.454

PM7_Back_Donation_Energy_ev -0.846

PM7_Electrophilicity_ev 8.209532505910165

OPENEYE_Name ~{N},~{N}-dimethyl-4-(16-methyl-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaen-4-yl)aniline

SMILES c1ccc2c(c1)c3c(n2C)c4c[n+](cn4cc3)c5ccc(cc5)N(C)C

Canonical_SMILES CN(c1ccc(cc1)n1cn2c(c1)c1c(cc2)c2c(n1C)cccc2)C

InChI 1/C22H21N4/c1-23(2)16-8-10-17(11-9-16)26-14-21-22-19(12-13-25(21)15-26)18-6-4-5-7-20(18)24(22)3/h4-15H,1-3H3/q+1

InChI_3D 1S/C22H21N4/c1-23(2)16-8-10-17(11-9-16)26-14-21-22-19(12-13-25(21)15-26)18-6-4-5-7-20(18)24(22)3/h4-15H,1-3H3

AuxInfo 1/0/N:21,22,20,1,2,3,4,7,8,5,6,18,19,9,10,15,14,11,12,13,16,17,26,24,23,25/E:(1,2)(8,9)(10,11)/CRV:26+1/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;s11;d4s11;s5d6;s7d8;d9;d12s16;s12;d18;;;;s10s16s19;s13s17s20;s9d10s14;s15s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-1.8736,-6.5963,0;-2.7872,-6.1896,0;-1.0646,-6.0086,0;-2.8917,-5.1951,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.809,-1.5878,0;.809,-1.5878,0;-1.1691,-5.014,0;-.5,-4.2709,0;-2.0827,-4.6073,0;;0,2.0104,0;-.5,-2.5388,0;-1,-3.4049,0;.5,-4.2709,0;1,-3.4049,0;-2.7213,-2.9436,0;-.866,3.5104,0;.866,3.5104,0;.5,-2.5388,0;-1.9781,-3.6128,0;0,-1,0;0,3.0104,0;-1.8214,-7.0936,0;-3.1917,-6.4835,0;-.6078,-6.2119,0;-3.3485,-4.9917,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2845,-1.4333,0;1.2845,-1.4333,0;.75,-4.7039,0;1.5,-3.4049,0;-3.0559,-3.3152,0;-2.3867,-2.5721,0;-3.0929,-2.6091,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;

Duplicates CHEMBL5194089_m2_t0;CHEMBL5194089_m2_t1;CHEMBL5222314_t0;CHEMBL5222314_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194089_m2_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194089_m2_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194089_m2_t0.sdf

Formula	C₂₂H₂₁N₄
MW	341.43
InChIKey	CJFHFFRIUDHOII-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	51
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.89
logP	4.722
PSA	17.51
MR	109.602
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	262.2603
PM7_Total_Energy_ev	-3722.60504
PM7_Electronic_Energy_ev	-30108.6819
PM7_Dipole_Debye	5.48421
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.838
PM7_LUMO_Energy_ev	-4.07
PM7_COSMO_Area_square_ang	369.1
PM7_COSMO_Volue_cubic_ang	413.96
PM7_Electron_Affinity_ev	4.07
PM7_Ionization_Energy_ev	10.838
PM7_Energy_Gap_ev	6.768
PM7_Global_Hardness_ev	3.384
PM7_Global_Softness_ev	0.29550827423167847
PM7_Chemical_Potential_ev	-7.454
PM7_Electronigativity_ev	7.454
PM7_Back_Donation_Energy_ev	-0.846
PM7_Electrophilicity_ev	8.209532505910165
OPENEYE_Name	~{N},~{N}-dimethyl-4-(16-methyl-6,16-diaza-4-azoniatetracyclo[7.7.0.0^{2,6}.0^{10,15}]hexadeca-1(9),2,4,7,10,12,14-heptaen-4-yl)aniline
SMILES	c1ccc2c(c1)c3c(n2C)c4c[n+](cn4cc3)c5ccc(cc5)N(C)C
Canonical_SMILES	CN(c1ccc(cc1)n1cn2c(c1)c1c(cc2)c2c(n1C)cccc2)C
InChI	1/C22H21N4/c1-23(2)16-8-10-17(11-9-16)26-14-21-22-19(12-13-25(21)15-26)18-6-4-5-7-20(18)24(22)3/h4-15H,1-3H3/q+1
InChI_3D	1S/C22H21N4/c1-23(2)16-8-10-17(11-9-16)26-14-21-22-19(12-13-25(21)15-26)18-6-4-5-7-20(18)24(22)3/h4-15H,1-3H3
AuxInfo	1/0/N:21,22,20,1,2,3,4,7,8,5,6,18,19,9,10,15,14,11,12,13,16,17,26,24,23,25/E:(1,2)(8,9)(10,11)/CRV:26+1/rA:47nCCCCCCCCCCCCCCCCCCCCCCNNN+NHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d5;s6;;;d3;s11;d4s11;s5d6;s7d8;d9;d12s16;s12;d18;;;;s10s16s19;s13s17s20;s9d10s14;s15s21s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s18;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:-1.8736,-6.5963,0;-2.7872,-6.1896,0;-1.0646,-6.0086,0;-2.8917,-5.1951,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.809,-1.5878,0;.809,-1.5878,0;-1.1691,-5.014,0;-.5,-4.2709,0;-2.0827,-4.6073,0;;0,2.0104,0;-.5,-2.5388,0;-1,-3.4049,0;.5,-4.2709,0;1,-3.4049,0;-2.7213,-2.9436,0;-.866,3.5104,0;.866,3.5104,0;.5,-2.5388,0;-1.9781,-3.6128,0;0,-1,0;0,3.0104,0;-1.8214,-7.0936,0;-3.1917,-6.4835,0;-.6078,-6.2119,0;-3.3485,-4.9917,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2845,-1.4333,0;1.2845,-1.4333,0;.75,-4.7039,0;1.5,-3.4049,0;-3.0559,-3.3152,0;-2.3867,-2.5721,0;-3.0929,-2.6091,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;
Duplicates	CHEMBL5194089_m2_t0;CHEMBL5194089_m2_t1;CHEMBL5222314_t0;CHEMBL5222314_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194089_m2_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194089_m2_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194089_m2_t0.sdf