CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111223_s0_p7 (12203)

Formula C₁₉H₂₃N₂

MW 279.4

InChIKey BSQZXSONCHUAJX-FIYFLTRRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 3

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 3.29

logP 4.5935

PSA 40.16

MR 90.7281

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 164.08011

PM7_Total_Energy_ev -3011.08566

PM7_Electronic_Energy_ev -24660.71164

PM7_Dipole_Debye 5.70046

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.209

PM7_LUMO_Energy_ev -4.762

PM7_COSMO_Area_square_ang 306

PM7_COSMO_Volue_cubic_ang 360.7

PM7_Electron_Affinity_ev 4.762

PM7_Ionization_Energy_ev 12.209

PM7_Energy_Gap_ev 7.447

PM7_Global_Hardness_ev 3.7235

PM7_Global_Softness_ev 0.26856452262656105

PM7_Chemical_Potential_ev -8.4855

PM7_Electronigativity_ev 8.4855

PM7_Back_Donation_Energy_ev -0.930875

PM7_Electrophilicity_ev 9.668821035316235

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

SMILES c1ccc2c(c1)c(c3c([nH+]2)CC4C=C(CC3C4)CCC)N

Canonical_SMILES CCCC1=C[C@@H]2C[C@H](C1)c1c(C2)[nH+]c2c(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)/p+1/fC19H23N2/h21H,20H2/q+1

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)/p+1/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:44cCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;1.7691,2.1967,0;

Duplicates CHEMBL111223_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111223_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111223_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111223_s0_p7.sdf

Formula	C₁₉H₂₃N₂
MW	279.4
InChIKey	BSQZXSONCHUAJX-FIYFLTRRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	3
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	3.29
logP	4.5935
PSA	40.16
MR	90.7281
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	164.08011
PM7_Total_Energy_ev	-3011.08566
PM7_Electronic_Energy_ev	-24660.71164
PM7_Dipole_Debye	5.70046
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.209
PM7_LUMO_Energy_ev	-4.762
PM7_COSMO_Area_square_ang	306
PM7_COSMO_Volue_cubic_ang	360.7
PM7_Electron_Affinity_ev	4.762
PM7_Ionization_Energy_ev	12.209
PM7_Energy_Gap_ev	7.447
PM7_Global_Hardness_ev	3.7235
PM7_Global_Softness_ev	0.26856452262656105
PM7_Chemical_Potential_ev	-8.4855
PM7_Electronigativity_ev	8.4855
PM7_Back_Donation_Energy_ev	-0.930875
PM7_Electrophilicity_ev	9.668821035316235
OPENEYE_Name	(1~{R},13~{R})-15-propyl-10-azoniatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2,4,6,8,10,14-hexaen-3-amine
SMILES	c1ccc2c(c1)c(c3c([nH+]2)CC4C=C(CC3C4)CCC)N
Canonical_SMILES	CCCC1=C[C@@H]2C[C@H](C1)c1c(C2)[nH+]c2c(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)/p+1/fC19H23N2/h21H,20H2/q+1
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)/p+1/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:44cCCCCCCCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/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;1.7691,2.1967,0;
Duplicates	CHEMBL111223_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111223_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111223_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111223_s0_p7.sdf