CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199026 (2541973)

Formula C₁₉H₂₀N₄

MW 304.39

InChIKey XIVFOAKTTGQHLJ-HPHMPNDVNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 4.5445

PSA 67.59

MR 93.6271

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 89.45325

PM7_Total_Energy_ev -3347.47979

PM7_Electronic_Energy_ev -26953.97349

PM7_Dipole_Debye 3.58223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.323

PM7_LUMO_Energy_ev -0.169

PM7_COSMO_Area_square_ang 324.78

PM7_COSMO_Volue_cubic_ang 372.16

PM7_Electron_Affinity_ev 0.169

PM7_Ionization_Energy_ev 8.323

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -4.246

PM7_Electronigativity_ev 4.246

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 2.2110026980623005

OPENEYE_Name 17-cyclopropyl-3,5,13-triazatetracyclo[10.7.0.0^{2,7}.0^{14,19}]nonadeca-1(12),2,4,6,14(19),15,17-heptaen-4-amine

SMILES c1cc2c(cc1C3CC3)c-4c([nH]2)CCCCc5c4nc(nc5)N

Canonical_SMILES Nc1ncc2c(n1)c1c(CCCC2)[nH]c2c1cc(cc2)C1CC1

InChI 1/C19H20N4/c20-19-21-10-13-3-1-2-4-16-17(18(13)23-19)14-9-12(11-5-6-11)7-8-15(14)22-16/h7-11,22H,1-6H2,(H2,20,21,23)/f/h20H2

InChI_3D 1S/C19H20N4/c20-19-21-10-13-3-1-2-4-16-17(18(13)23-19)14-9-12(11-5-6-11)7-8-15(14)22-16/h7-11,22H,1-6H2,(H2,20,21,23)

AuxInfo 1/1/N:15,16,13,14,17,18,1,2,3,4,19,7,8,5,9,11,6,10,12,23,20,22,21/E:(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;s1d3;d4;s2d5;s6s8;d6;;s8;s11;s13;s14s15;;s17;s7s17s18;s4d12;d10s12;s9s11;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s23;/rC:-1.7806,1.6502,0;-2.5468,2.2927,0;-.6677,2.9775,0;.6507,6.3081,0;-1.434,3.62,0;-1.4692,4.6194,0;-.841,1.9926,0;-.3195,6.0658,0;-2.3735,3.2776,0;-.5948,5.1045,0;-2.4306,4.8946,0;1.0703,4.6277,0;-.8046,6.9403,0;-2.9157,5.7691,0;-1.766,7.2156,0;-2.6404,6.7304,0;;1,0,0;.5,.8682,0;1.3456,5.589,0;.1001,4.3854,0;-2.9895,4.0654,0;1.7653,3.9086,0;-1.8672,1.1578,0;-3.0166,2.1216,0;-.1979,3.1486,0;.7884,6.7888,0;-.7961,7.4402,0;-.3195,7.0614,0;-3.2753,5.4216,0;-3.3444,6.0265,0;-2.1134,7.5751,0;-1.5086,7.6443,0;-3.1404,6.739,0;-2.7616,7.2156,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-3.4892,4.0478,0;2.2504,4.0297,0;1.6276,3.4279,0;

Duplicates CHEMBL5199026

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199026.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199026.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199026.sdf

Formula	C₁₉H₂₀N₄
MW	304.39
InChIKey	XIVFOAKTTGQHLJ-HPHMPNDVNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	4.5445
PSA	67.59
MR	93.6271
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	89.45325
PM7_Total_Energy_ev	-3347.47979
PM7_Electronic_Energy_ev	-26953.97349
PM7_Dipole_Debye	3.58223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.323
PM7_LUMO_Energy_ev	-0.169
PM7_COSMO_Area_square_ang	324.78
PM7_COSMO_Volue_cubic_ang	372.16
PM7_Electron_Affinity_ev	0.169
PM7_Ionization_Energy_ev	8.323
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-4.246
PM7_Electronigativity_ev	4.246
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	2.2110026980623005
OPENEYE_Name	17-cyclopropyl-3,5,13-triazatetracyclo[10.7.0.0^{2,7}.0^{14,19}]nonadeca-1(12),2,4,6,14(19),15,17-heptaen-4-amine
SMILES	c1cc2c(cc1C3CC3)c-4c([nH]2)CCCCc5c4nc(nc5)N
Canonical_SMILES	Nc1ncc2c(n1)c1c(CCCC2)[nH]c2c1cc(cc2)C1CC1
InChI	1/C19H20N4/c20-19-21-10-13-3-1-2-4-16-17(18(13)23-19)14-9-12(11-5-6-11)7-8-15(14)22-16/h7-11,22H,1-6H2,(H2,20,21,23)/f/h20H2
InChI_3D	1S/C19H20N4/c20-19-21-10-13-3-1-2-4-16-17(18(13)23-19)14-9-12(11-5-6-11)7-8-15(14)22-16/h7-11,22H,1-6H2,(H2,20,21,23)
AuxInfo	1/1/N:15,16,13,14,17,18,1,2,3,4,19,7,8,5,9,11,6,10,12,23,20,22,21/E:(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s3;s5;s1d3;d4;s2d5;s6s8;d6;;s8;s11;s13;s14s15;;s17;s7s17s18;s4d12;d10s12;s9s11;s12;s1;s2;s3;s4;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s22;s23;s23;/rC:-1.7806,1.6502,0;-2.5468,2.2927,0;-.6677,2.9775,0;.6507,6.3081,0;-1.434,3.62,0;-1.4692,4.6194,0;-.841,1.9926,0;-.3195,6.0658,0;-2.3735,3.2776,0;-.5948,5.1045,0;-2.4306,4.8946,0;1.0703,4.6277,0;-.8046,6.9403,0;-2.9157,5.7691,0;-1.766,7.2156,0;-2.6404,6.7304,0;;1,0,0;.5,.8682,0;1.3456,5.589,0;.1001,4.3854,0;-2.9895,4.0654,0;1.7653,3.9086,0;-1.8672,1.1578,0;-3.0166,2.1216,0;-.1979,3.1486,0;.7884,6.7888,0;-.7961,7.4402,0;-.3195,7.0614,0;-3.2753,5.4216,0;-3.3444,6.0265,0;-2.1134,7.5751,0;-1.5086,7.6443,0;-3.1404,6.739,0;-2.7616,7.2156,0;-.0866,-.4924,0;-.47,.1707,0;1.47,.1707,0;1.0866,-.4924,0;.8831,1.1895,0;-3.4892,4.0478,0;2.2504,4.0297,0;1.6276,3.4279,0;
Duplicates	CHEMBL5199026
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199026.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199026.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199026.sdf