CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192746_p7 (2535174)

Formula C₂₂H₂₇N₂

MW 319.47

InChIKey NPKNCFBIEFXRQH-MFXIIBLONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 55

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 4.7577

PSA 7.68

MR 108.277

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 177.31692

PM7_Total_Energy_ev -3433.03489

PM7_Electronic_Energy_ev -30356.36377

PM7_Dipole_Debye 4.04581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.034

PM7_LUMO_Energy_ev -3.477

PM7_COSMO_Area_square_ang 348.84

PM7_COSMO_Volue_cubic_ang 413.69

PM7_Electron_Affinity_ev 3.477

PM7_Ionization_Energy_ev 11.034

PM7_Energy_Gap_ev 7.557

PM7_Global_Hardness_ev 3.7785

PM7_Global_Softness_ev 0.2646552864893476

PM7_Chemical_Potential_ev -7.2555

PM7_Electronigativity_ev 7.2555

PM7_Back_Donation_Energy_ev -0.944625

PM7_Electrophilicity_ev 6.966028880508138

OPENEYE_Name (6~{R},7~{R},10~{R},11~{R})-10-(p-tolylmethyl)-2-aza-10-azoniatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(16),12,14-triene

SMILES c1ccc2c(c1)C3C(CC[NH+]3Cc4ccc(cc4)C)C5N2CCC5

Canonical_SMILES Cc1ccc(cc1)C[N@H+]1CC[C@H]2[C@@H]1c1ccccc1N1[C@@H]2CCC1

InChI 1/C22H26N2/c1-16-8-10-17(11-9-16)15-23-14-12-19-21-7-4-13-24(21)20-6-3-2-5-18(20)22(19)23/h2-3,5-6,8-11,19,21-22H,4,7,12-15H2,1H3/p+1/fC22H27N2/h23H/q+1

InChI_3D 1S/C22H26N2/c1-16-8-10-17(11-9-16)15-23-14-12-19-21-7-4-13-24(21)20-6-3-2-5-18(20)22(19)23/h2-3,5-6,8-11,19,21-22H,4,7,12-15H2,1H3/p+1/t19-,21-,22+/m1/s1

AuxInfo 1/1/N:21,1,2,13,3,8,14,4,5,6,7,15,16,17,22,10,11,9,19,12,20,18,24,23/E:(8,9)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s13;;s13;s15;s9;s15s18;s14s19;s10;s11;s12s16s20;s17s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s24;/rC:1.6361,4.7738,0;1.5316,5.7683,0;.8271,4.186,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.618,6.175,0;-.0865,4.5927,0;;0,2.0104,0;-.191,5.5872,0;-2.4135,6.945,0;-2.7226,5.994,0;-2.4781,3.6685,0;-1.4135,6.945,0;-1.9781,2.8025,0;-.8955,4.0049,0;-1.809,4.4117,0;-1.9135,5.4062,0;0,-1,0;0,3.0104,0;-1.1045,5.994,0;-1,3.0104,0;2.0929,4.5704,0;1.9361,6.0622,0;.8794,3.6887,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5658,6.6723,0;-2.9026,7.049,0;-2.3613,7.4423,0;-2.9726,5.561,0;-3.1793,6.1973,0;-2.8827,3.3746,0;-2.8127,4.0401,0;-1.4658,7.4423,0;-.9245,7.049,0;-1.8236,2.327,0;-2.4349,2.5991,0;-1.3285,3.7549,0;-1.4045,4.7056,0;-2.3466,5.1562,0;.5,-1,0;0,-1.5,0;-.5,-1,0;0,3.5104,0;.5,3.0104,0;-.9477,2.5131,0;

Duplicates CHEMBL5192746_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192746_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192746_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192746_p7.sdf

Formula	C₂₂H₂₇N₂
MW	319.47
InChIKey	NPKNCFBIEFXRQH-MFXIIBLONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	55
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	4.7577
PSA	7.68
MR	108.277
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	177.31692
PM7_Total_Energy_ev	-3433.03489
PM7_Electronic_Energy_ev	-30356.36377
PM7_Dipole_Debye	4.04581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.034
PM7_LUMO_Energy_ev	-3.477
PM7_COSMO_Area_square_ang	348.84
PM7_COSMO_Volue_cubic_ang	413.69
PM7_Electron_Affinity_ev	3.477
PM7_Ionization_Energy_ev	11.034
PM7_Energy_Gap_ev	7.557
PM7_Global_Hardness_ev	3.7785
PM7_Global_Softness_ev	0.2646552864893476
PM7_Chemical_Potential_ev	-7.2555
PM7_Electronigativity_ev	7.2555
PM7_Back_Donation_Energy_ev	-0.944625
PM7_Electrophilicity_ev	6.966028880508138
OPENEYE_Name	(6~{R},7~{R},10~{R},11~{R})-10-(p-tolylmethyl)-2-aza-10-azoniatetracyclo[10.4.0.0^{2,6}.0^{7,11}]hexadeca-1(16),12,14-triene
SMILES	c1ccc2c(c1)C3C(CC[NH+]3Cc4ccc(cc4)C)C5N2CCC5
Canonical_SMILES	Cc1ccc(cc1)C[N@H+]1CC[C@H]2[C@@H]1c1ccccc1N1[C@@H]2CCC1
InChI	1/C22H26N2/c1-16-8-10-17(11-9-16)15-23-14-12-19-21-7-4-13-24(21)20-6-3-2-5-18(20)22(19)23/h2-3,5-6,8-11,19,21-22H,4,7,12-15H2,1H3/p+1/fC22H27N2/h23H/q+1
InChI_3D	1S/C22H26N2/c1-16-8-10-17(11-9-16)15-23-14-12-19-21-7-4-13-24(21)20-6-3-2-5-18(20)22(19)23/h2-3,5-6,8-11,19,21-22H,4,7,12-15H2,1H3/p+1/t19-,21-,22+/m1/s1
AuxInfo	1/1/N:21,1,2,13,3,8,14,4,5,6,7,15,16,17,22,10,11,9,19,12,20,18,24,23/E:(8,9)(10,11)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s13;;s13;s15;s9;s15s18;s14s19;s10;s11;s12s16s20;s17s18s22;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s24;/rC:1.6361,4.7738,0;1.5316,5.7683,0;.8271,4.186,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.618,6.175,0;-.0865,4.5927,0;;0,2.0104,0;-.191,5.5872,0;-2.4135,6.945,0;-2.7226,5.994,0;-2.4781,3.6685,0;-1.4135,6.945,0;-1.9781,2.8025,0;-.8955,4.0049,0;-1.809,4.4117,0;-1.9135,5.4062,0;0,-1,0;0,3.0104,0;-1.1045,5.994,0;-1,3.0104,0;2.0929,4.5704,0;1.9361,6.0622,0;.8794,3.6887,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5658,6.6723,0;-2.9026,7.049,0;-2.3613,7.4423,0;-2.9726,5.561,0;-3.1793,6.1973,0;-2.8827,3.3746,0;-2.8127,4.0401,0;-1.4658,7.4423,0;-.9245,7.049,0;-1.8236,2.327,0;-2.4349,2.5991,0;-1.3285,3.7549,0;-1.4045,4.7056,0;-2.3466,5.1562,0;.5,-1,0;0,-1.5,0;-.5,-1,0;0,3.5104,0;.5,3.0104,0;-.9477,2.5131,0;
Duplicates	CHEMBL5192746_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192746_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192746_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192746_p7.sdf