CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198944 (2541897)

Formula C₁₉H₂₂N₄O

MW 322.41

InChIKey WEOKTZLKOGDIBJ-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 4.1585

PSA 76.82

MR 96.7091

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 21.71735

PM7_Total_Energy_ev -3670.5122

PM7_Electronic_Energy_ev -30205.03458

PM7_Dipole_Debye 4.78273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.27

PM7_LUMO_Energy_ev -0.303

PM7_COSMO_Area_square_ang 334.61

PM7_COSMO_Volue_cubic_ang 394.8

PM7_Electron_Affinity_ev 0.303

PM7_Ionization_Energy_ev 8.27

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -4.2865

PM7_Electronigativity_ev 4.2865

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 2.306273660097904

OPENEYE_Name 16-(1-methoxy-1-methyl-ethyl)-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine

SMILES c1cc2c(cc1C(C)(C)OC)c-3c([nH]2)CCCc4c3nc(nc4)N

Canonical_SMILES COC(c1ccc2c(c1)c1c([nH]2)CCCc2c1nc(N)nc2)(C)C

InChI 1/C19H22N4O/c1-19(2,24-3)12-7-8-14-13(9-12)16-15(22-14)6-4-5-11-10-21-18(20)23-17(11)16/h7-10,22H,4-6H2,1-3H3,(H2,20,21,23)/f/h20H2

InChI_3D 1S/C19H22N4O/c1-19(2,24-3)12-7-8-14-13(9-12)16-15(22-14)6-4-5-11-10-21-18(20)23-17(11)16/h7-10,22H,4-6H2,1-3H3,(H2,20,21,23)

AuxInfo 1/1/N:16,17,18,15,13,14,1,2,3,4,7,8,5,9,11,6,10,12,19,23,20,22,21,24/E:(1,2)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;d4;s1d3;s2d5;s6s7;d6;;s7;s11;s13s14;;;;s8s16s17;s4d12;d10s12;s9s11;s12;s18s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;s23;/rC:;-.5,.866,0;1.5,.866,0;3.6589,3.9881,0;1,1.7321,0;1.309,2.6831,0;2.666,3.8687,0;1,0,0;0,1.7321,0;2.273,2.9491,0;.5,3.2709,0;3.8656,2.2684,0;2.1921,4.7493,0;.4551,4.2699,0;1.2082,4.9278,0;2.366,-.366,0;.634,-1.366,0;2.5,-2.5981,0;1.5,-.866,0;4.2587,3.1879,0;2.8728,2.149,0;-.309,2.6831,0;4.4655,1.4683,0;2,-1.7321,0;-.25,-.433,0;-1,.866,0;2,.866,0;3.8554,4.4478,0;2.1697,5.2488,0;2.6741,4.8823,0;-.0268,4.1369,0;.2182,4.7102,0;.8037,5.2217,0;1.4047,5.3876,0;2.616,-.799,0;2.799,-.116,0;2.116,.067,0;.884,-1.799,0;.384,-.933,0;.201,-1.616,0;2.067,-2.8481,0;2.933,-2.3481,0;2.75,-3.0311,0;-.7845,2.8376,0;4.9619,1.528,0;4.269,1.0085,0;

Duplicates CHEMBL5198944

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198944.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198944.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198944.sdf

Formula	C₁₉H₂₂N₄O
MW	322.41
InChIKey	WEOKTZLKOGDIBJ-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	4.1585
PSA	76.82
MR	96.7091
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	21.71735
PM7_Total_Energy_ev	-3670.5122
PM7_Electronic_Energy_ev	-30205.03458
PM7_Dipole_Debye	4.78273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.27
PM7_LUMO_Energy_ev	-0.303
PM7_COSMO_Area_square_ang	334.61
PM7_COSMO_Volue_cubic_ang	394.8
PM7_Electron_Affinity_ev	0.303
PM7_Ionization_Energy_ev	8.27
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-4.2865
PM7_Electronigativity_ev	4.2865
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	2.306273660097904
OPENEYE_Name	16-(1-methoxy-1-methyl-ethyl)-3,5,12-triazatetracyclo[9.7.0.0^{2,7}.0^{13,18}]octadeca-1(11),2,4,6,13(18),14,16-heptaen-4-amine
SMILES	c1cc2c(cc1C(C)(C)OC)c-3c([nH]2)CCCc4c3nc(nc4)N
Canonical_SMILES	COC(c1ccc2c(c1)c1c([nH]2)CCCc2c1nc(N)nc2)(C)C
InChI	1/C19H22N4O/c1-19(2,24-3)12-7-8-14-13(9-12)16-15(22-14)6-4-5-11-10-21-18(20)23-17(11)16/h7-10,22H,4-6H2,1-3H3,(H2,20,21,23)/f/h20H2
InChI_3D	1S/C19H22N4O/c1-19(2,24-3)12-7-8-14-13(9-12)16-15(22-14)6-4-5-11-10-21-18(20)23-17(11)16/h7-10,22H,4-6H2,1-3H3,(H2,20,21,23)
AuxInfo	1/1/N:16,17,18,15,13,14,1,2,3,4,7,8,5,9,11,6,10,12,19,23,20,22,21,24/E:(1,2)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNNNNOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;d4;s1d3;s2d5;s6s7;d6;;s7;s11;s13s14;;;;s8s16s17;s4d12;d10s12;s9s11;s12;s18s19;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s22;s23;s23;/rC:;-.5,.866,0;1.5,.866,0;3.6589,3.9881,0;1,1.7321,0;1.309,2.6831,0;2.666,3.8687,0;1,0,0;0,1.7321,0;2.273,2.9491,0;.5,3.2709,0;3.8656,2.2684,0;2.1921,4.7493,0;.4551,4.2699,0;1.2082,4.9278,0;2.366,-.366,0;.634,-1.366,0;2.5,-2.5981,0;1.5,-.866,0;4.2587,3.1879,0;2.8728,2.149,0;-.309,2.6831,0;4.4655,1.4683,0;2,-1.7321,0;-.25,-.433,0;-1,.866,0;2,.866,0;3.8554,4.4478,0;2.1697,5.2488,0;2.6741,4.8823,0;-.0268,4.1369,0;.2182,4.7102,0;.8037,5.2217,0;1.4047,5.3876,0;2.616,-.799,0;2.799,-.116,0;2.116,.067,0;.884,-1.799,0;.384,-.933,0;.201,-1.616,0;2.067,-2.8481,0;2.933,-2.3481,0;2.75,-3.0311,0;-.7845,2.8376,0;4.9619,1.528,0;4.269,1.0085,0;
Duplicates	CHEMBL5198944
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198944.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198944.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198944.sdf