CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109431_s0_p0 (10133)

Formula C₂₂H₂₀N₂

MW 312.41

InChIKey BJVZCRJSOVHVNN-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.67

logP 5.5315

PSA 38.91

MR 100.691

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 76.58465

PM7_Total_Energy_ev -3344.15998

PM7_Electronic_Energy_ev -27564.81705

PM7_Dipole_Debye 4.05888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.304

PM7_LUMO_Energy_ev -0.546

PM7_COSMO_Area_square_ang 329.94

PM7_COSMO_Volue_cubic_ang 382.18

PM7_Electron_Affinity_ev 0.546

PM7_Ionization_Energy_ev 8.304

PM7_Energy_Gap_ev 7.758

PM7_Global_Hardness_ev 3.879

PM7_Global_Softness_ev 0.25779840164990975

PM7_Chemical_Potential_ev -4.425

PM7_Electronigativity_ev 4.425

PM7_Back_Donation_Energy_ev -0.96975

PM7_Electrophilicity_ev 2.523926914153132

OPENEYE_Name (1~{S},13~{S})-15-phenyl-10-azatetracyclo[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(c5ccccc5n4)N)C(C2)C3

Canonical_SMILES Nc1c2[C@H]3C[C@@H](Cc2nc2c1cccc2)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)/f/h23H2

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)/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:44cCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/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;/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;

Duplicates CHEMBL109431_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109431_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109431_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109431_s0_p0.sdf

Formula	C₂₂H₂₀N₂
MW	312.41
InChIKey	BJVZCRJSOVHVNN-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.67
logP	5.5315
PSA	38.91
MR	100.691
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	76.58465
PM7_Total_Energy_ev	-3344.15998
PM7_Electronic_Energy_ev	-27564.81705
PM7_Dipole_Debye	4.05888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.304
PM7_LUMO_Energy_ev	-0.546
PM7_COSMO_Area_square_ang	329.94
PM7_COSMO_Volue_cubic_ang	382.18
PM7_Electron_Affinity_ev	0.546
PM7_Ionization_Energy_ev	8.304
PM7_Energy_Gap_ev	7.758
PM7_Global_Hardness_ev	3.879
PM7_Global_Softness_ev	0.25779840164990975
PM7_Chemical_Potential_ev	-4.425
PM7_Electronigativity_ev	4.425
PM7_Back_Donation_Energy_ev	-0.96975
PM7_Electrophilicity_ev	2.523926914153132
OPENEYE_Name	(1~{S},13~{S})-15-phenyl-10-azatetracyclo[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(c5ccccc5n4)N)C(C2)C3
Canonical_SMILES	Nc1c2[C@H]3C[C@@H](Cc2nc2c1cccc2)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)/f/h23H2
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)/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:44cCCCCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHH/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;/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;
Duplicates	CHEMBL109431_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109431_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109431_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109431_s0_p0.sdf