CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109431_s0_p7 (10134)

Formula C₂₂H₂₁N₂

MW 313.42

InChIKey BJVZCRJSOVHVNN-ZJRQGTAJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 49

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4

logP 4.9506

PSA 40.16

MR 101.586

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 206.67871

PM7_Total_Energy_ev -3351.83194

PM7_Electronic_Energy_ev -28005.52243

PM7_Dipole_Debye 8.57735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.519

PM7_LUMO_Energy_ev -4.762

PM7_COSMO_Area_square_ang 332.26

PM7_COSMO_Volue_cubic_ang 385.27

PM7_Electron_Affinity_ev 4.762

PM7_Ionization_Energy_ev 11.519

PM7_Energy_Gap_ev 6.757

PM7_Global_Hardness_ev 3.3785

PM7_Global_Softness_ev 0.2959893443836022

PM7_Chemical_Potential_ev -8.1405

PM7_Electronigativity_ev 8.1405

PM7_Back_Donation_Energy_ev -0.844625

PM7_Electrophilicity_ev 9.807272495190173

OPENEYE_Name (1~{S},13~{S})-15-phenyl-10-azoniatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4,6,8,10,14-hexaen-3-amine

SMILES c1ccc(cc1)C2=CC3Cc4c(c(c5ccccc5[nH+]4)N)C(C2)C3

Canonical_SMILES Nc1c2[C@H]3C[C@@H](Cc2[nH+]c2c1cccc2)C=C(C3)c1ccccc1

InChI 1/C22H20N2/c23-22-18-8-4-5-9-19(18)24-20-12-14-10-16(13-17(11-14)21(20)22)15-6-2-1-3-7-15/h1-10,14,17H,11-13H2,(H2,23,24)/p+1/fC22H21N2/h24H,23H2/q+1

InChI_3D 1S/C22H20N2/c23-22-18-8-4-5-9-19(18)24-20-12-14-10-16(13-17(11-14)21(20)22)15-6-2-1-3-7-15/h1-10,14,17H,11-13H2,(H2,23,24)/p+1/t14-,17-/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,7,8,6,9,16,20,18,19,22,11,17,21,10,13,15,12,14,24,23/E:(2,3)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;;d9s10;s10d12;s12;;s11d16;s15;s17;;s12s19s20;s16s18s20;s13d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s23;/rC:9.0902,1.7536,0;.5124,-.8776,0;8.5915,.8868,0;8.5939,2.6218,0;;1.5307,-.8746,0;7.5863,.8882,0;7.5887,2.6231,0;.5057,.8804,0;2.0287,.0079,0;7.0798,1.7563,0;3.5434,.8938,0;1.5162,.8854,0;3.0463,.0116,0;3.0308,1.7704,0;5.5667,2.6422,0;6.0798,1.7577,0;3.5359,2.6518,0;5.5667,.8788,0;5.0616,1.7653,0;4.5668,.8942,0;4.5564,2.6518,0;2.0209,1.7647,0;3.932,-1.4977,0;9.5902,1.7529,0;.2641,-1.3116,0;8.8415,.4538,0;8.8451,3.0541,0;-.5,-.0018,0;1.7835,-1.306,0;7.337,.4547,0;7.3406,3.0572,0;.2542,1.3125,0;5.8183,3.0743,0;3.0657,2.8218,0;3.6222,3.1443,0;6.0351,.7039,0;5.474,.3875,0;5.4451,2.0862,0;5.4455,1.445,0;4.5631,.3942,0;4.5588,3.1518,0;4.432,-1.4942,0;3.685,-1.9325,0;1.7691,2.1967,0;

Duplicates CHEMBL109431_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109431_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109431_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109431_s0_p7.sdf

Formula	C₂₂H₂₁N₂
MW	313.42
InChIKey	BJVZCRJSOVHVNN-ZJRQGTAJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	49
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4
logP	4.9506
PSA	40.16
MR	101.586
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	206.67871
PM7_Total_Energy_ev	-3351.83194
PM7_Electronic_Energy_ev	-28005.52243
PM7_Dipole_Debye	8.57735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.519
PM7_LUMO_Energy_ev	-4.762
PM7_COSMO_Area_square_ang	332.26
PM7_COSMO_Volue_cubic_ang	385.27
PM7_Electron_Affinity_ev	4.762
PM7_Ionization_Energy_ev	11.519
PM7_Energy_Gap_ev	6.757
PM7_Global_Hardness_ev	3.3785
PM7_Global_Softness_ev	0.2959893443836022
PM7_Chemical_Potential_ev	-8.1405
PM7_Electronigativity_ev	8.1405
PM7_Back_Donation_Energy_ev	-0.844625
PM7_Electrophilicity_ev	9.807272495190173
OPENEYE_Name	(1~{S},13~{S})-15-phenyl-10-azoniatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4,6,8,10,14-hexaen-3-amine
SMILES	c1ccc(cc1)C2=CC3Cc4c(c(c5ccccc5[nH+]4)N)C(C2)C3
Canonical_SMILES	Nc1c2[C@H]3C[C@@H](Cc2[nH+]c2c1cccc2)C=C(C3)c1ccccc1
InChI	1/C22H20N2/c23-22-18-8-4-5-9-19(18)24-20-12-14-10-16(13-17(11-14)21(20)22)15-6-2-1-3-7-15/h1-10,14,17H,11-13H2,(H2,23,24)/p+1/fC22H21N2/h24H,23H2/q+1
InChI_3D	1S/C22H20N2/c23-22-18-8-4-5-9-19(18)24-20-12-14-10-16(13-17(11-14)21(20)22)15-6-2-1-3-7-15/h1-10,14,17H,11-13H2,(H2,23,24)/p+1/t14-,17-/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,7,8,6,9,16,20,18,19,22,11,17,21,10,13,15,12,14,24,23/E:(2,3)(6,7)/F:m/E:m/rA:45cCCCCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;;d9s10;s10d12;s12;;s11d16;s15;s17;;s12s19s20;s16s18s20;s13d15;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s16;s18;s18;s19;s19;s20;s20;s21;s22;s24;s24;s23;/rC:9.0902,1.7536,0;.5124,-.8776,0;8.5915,.8868,0;8.5939,2.6218,0;;1.5307,-.8746,0;7.5863,.8882,0;7.5887,2.6231,0;.5057,.8804,0;2.0287,.0079,0;7.0798,1.7563,0;3.5434,.8938,0;1.5162,.8854,0;3.0463,.0116,0;3.0308,1.7704,0;5.5667,2.6422,0;6.0798,1.7577,0;3.5359,2.6518,0;5.5667,.8788,0;5.0616,1.7653,0;4.5668,.8942,0;4.5564,2.6518,0;2.0209,1.7647,0;3.932,-1.4977,0;9.5902,1.7529,0;.2641,-1.3116,0;8.8415,.4538,0;8.8451,3.0541,0;-.5,-.0018,0;1.7835,-1.306,0;7.337,.4547,0;7.3406,3.0572,0;.2542,1.3125,0;5.8183,3.0743,0;3.0657,2.8218,0;3.6222,3.1443,0;6.0351,.7039,0;5.474,.3875,0;5.4451,2.0862,0;5.4455,1.445,0;4.5631,.3942,0;4.5588,3.1518,0;4.432,-1.4942,0;3.685,-1.9325,0;1.7691,2.1967,0;
Duplicates	CHEMBL109431_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109431_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109431_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109431_s0_p7.sdf