CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111223_s0_p0 (12202)

Formula C₁₉H₂₂N₂

MW 278.4

InChIKey BSQZXSONCHUAJX-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 3

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 2.96

logP 5.1744

PSA 38.91

MR 89.8334

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 34.95069

PM7_Total_Energy_ev -3003.37249

PM7_Electronic_Energy_ev -24244.05839

PM7_Dipole_Debye 4.48865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.254

PM7_LUMO_Energy_ev -0.502

PM7_COSMO_Area_square_ang 304.21

PM7_COSMO_Volue_cubic_ang 357.79

PM7_Electron_Affinity_ev 0.502

PM7_Ionization_Energy_ev 8.254

PM7_Energy_Gap_ev 7.752

PM7_Global_Hardness_ev 3.876

PM7_Global_Softness_ev 0.2579979360165119

PM7_Chemical_Potential_ev -4.378

PM7_Electronigativity_ev 4.378

PM7_Back_Donation_Energy_ev -0.969

PM7_Electrophilicity_ev 2.4725082559339526

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

SMILES c1ccc2c(c1)c(c3c(n2)CC4C=C(CC3C4)CCC)N

Canonical_SMILES CCCC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2c(c1N)cccc2

InChI 1/C19H22N2/c1-2-5-12-8-13-10-14(9-12)18-17(11-13)21-16-7-4-3-6-15(16)19(18)20/h3-4,6-8,13-14H,2,5,9-11H2,1H3,(H2,20,21)/f/h20H2

InChI_3D 1S/C19H22N2/c1-2-5-12-8-13-10-14(9-12)18-17(11-13)21-16-7-4-3-6-15(16)19(18)20/h3-4,6-8,13-14H,2,5,9-11H2,1H3,(H2,20,21)/t13-,14+/m1/s1

AuxInfo 1/1/N:17,19,1,2,18,3,4,10,13,14,12,11,16,15,5,7,9,6,8,21,20/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5d6;s6;;d10;s9;s11;;s6s13s14;s10s12s14;;s11;s17s18;s7d9;s8;s1;s2;s3;s4;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;s21;/rC:.5124,-.8776,0;;1.5307,-.8746,0;.5057,.8804,0;2.0287,.0079,0;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;9.0798,1.7536,0;7.0798,1.7563,0;8.0798,1.755,0;2.0209,1.7647,0;3.932,-1.4977,0;.2641,-1.3116,0;-.5,-.0018,0;1.7835,-1.306,0;.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;9.0791,1.2536,0;9.0805,2.2536,0;9.5798,1.7529,0;7.0791,1.2563,0;7.0805,2.2563,0;8.0805,2.255,0;8.0791,1.255,0;4.432,-1.4942,0;3.685,-1.9325,0;

Duplicates CHEMBL111223_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111223_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111223_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111223_s0_p0.sdf

Formula	C₁₉H₂₂N₂
MW	278.4
InChIKey	BSQZXSONCHUAJX-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	3
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	2.96
logP	5.1744
PSA	38.91
MR	89.8334
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	34.95069
PM7_Total_Energy_ev	-3003.37249
PM7_Electronic_Energy_ev	-24244.05839
PM7_Dipole_Debye	4.48865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.254
PM7_LUMO_Energy_ev	-0.502
PM7_COSMO_Area_square_ang	304.21
PM7_COSMO_Volue_cubic_ang	357.79
PM7_Electron_Affinity_ev	0.502
PM7_Ionization_Energy_ev	8.254
PM7_Energy_Gap_ev	7.752
PM7_Global_Hardness_ev	3.876
PM7_Global_Softness_ev	0.2579979360165119
PM7_Chemical_Potential_ev	-4.378
PM7_Electronigativity_ev	4.378
PM7_Back_Donation_Energy_ev	-0.969
PM7_Electrophilicity_ev	2.4725082559339526
OPENEYE_Name	(1~{R},13~{R})-15-propyl-10-azatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4,6,8,10,14-hexaen-3-amine
SMILES	c1ccc2c(c1)c(c3c(n2)CC4C=C(CC3C4)CCC)N
Canonical_SMILES	CCCC1=C[C@@H]2C[C@H](C1)c1c(C2)nc2c(c1N)cccc2
InChI	1/C19H22N2/c1-2-5-12-8-13-10-14(9-12)18-17(11-13)21-16-7-4-3-6-15(16)19(18)20/h3-4,6-8,13-14H,2,5,9-11H2,1H3,(H2,20,21)/f/h20H2
InChI_3D	1S/C19H22N2/c1-2-5-12-8-13-10-14(9-12)18-17(11-13)21-16-7-4-3-6-15(16)19(18)20/h3-4,6-8,13-14H,2,5,9-11H2,1H3,(H2,20,21)/t13-,14+/m1/s1
AuxInfo	1/1/N:17,19,1,2,18,3,4,10,13,14,12,11,16,15,5,7,9,6,8,21,20/F:m/rA:43cCCCCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;s5d6;s6;;d10;s9;s11;;s6s13s14;s10s12s14;;s11;s17s18;s7d9;s8;s1;s2;s3;s4;s10;s12;s12;s13;s13;s14;s14;s15;s16;s17;s17;s17;s18;s18;s19;s19;s21;s21;/rC:.5124,-.8776,0;;1.5307,-.8746,0;.5057,.8804,0;2.0287,.0079,0;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;9.0798,1.7536,0;7.0798,1.7563,0;8.0798,1.755,0;2.0209,1.7647,0;3.932,-1.4977,0;.2641,-1.3116,0;-.5,-.0018,0;1.7835,-1.306,0;.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;9.0791,1.2536,0;9.0805,2.2536,0;9.5798,1.7529,0;7.0791,1.2563,0;7.0805,2.2563,0;8.0805,2.255,0;8.0791,1.255,0;4.432,-1.4942,0;3.685,-1.9325,0;
Duplicates	CHEMBL111223_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111223_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111223_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111223_s0_p0.sdf