CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188159 (2530107)

Formula C₁₉H₁₈N₆

MW 330.39

InChIKey QJSZCMFUNDAQHU-HPHMPNDVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.98

logP 3.6775

PSA 85.41

MR 98.8371

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 126.10393

PM7_Total_Energy_ev -3692.37745

PM7_Electronic_Energy_ev -29468.74988

PM7_Dipole_Debye 3.37204

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.192

PM7_LUMO_Energy_ev -0.362

PM7_COSMO_Area_square_ang 342.41

PM7_COSMO_Volue_cubic_ang 386.98

PM7_Electron_Affinity_ev 0.362

PM7_Ionization_Energy_ev 8.192

PM7_Energy_Gap_ev 7.83

PM7_Global_Hardness_ev 3.915

PM7_Global_Softness_ev 0.2554278416347382

PM7_Chemical_Potential_ev -4.277

PM7_Electronigativity_ev 4.277

PM7_Back_Donation_Energy_ev -0.97875

PM7_Electrophilicity_ev 2.3362361430395913

OPENEYE_Name 16-(1-methylpyrazol-4-yl)-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(cc1c3cnn(c3)C)c-4c([nH]2)CCCc5c4nc(nc5)N

Canonical_SMILES Cn1ncc(c1)c1ccc2c(c1)c1c([nH]2)CCCc2c1nc(N)nc2

InChI 1/C19H18N6/c1-25-10-13(9-22-25)11-5-6-15-14(7-11)17-16(23-15)4-2-3-12-8-21-19(20)24-18(12)17/h5-10,23H,2-4H2,1H3,(H2,20,21,24)/f/h20H2

InChI_3D 1S/C19H18N6/c1-25-10-13(9-22-25)11-5-6-15-14(7-11)17-16(23-15)4-2-3-12-8-21-19(20)24-18(12)17/h5-10,23H,2-4H2,1H3,(H2,20,21,24)

AuxInfo 1/1/N:19,18,16,17,1,2,3,5,4,6,8,11,9,7,12,14,10,13,15,25,20,21,23,22,24/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;s4d6s8;s7;d5;s2d7;s10s11;d10;;s11;s14;s16s17;;s5d15;d4;d13s15;s12s14;s6s19s21;s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s19;s23;s25;s25;/rC:-.1833,-1.7223,0;-.7722,-2.5306,0;-1.5832,-.7024,0;-.3065,.9518,0;-5.3125,.0048,0;1.0015,0,0;-2.1721,-1.5107,0;-.5888,-.8082,0;;-3.1667,-1.6139,0;-4.8007,-.8543,0;-1.7665,-2.4247,0;-3.8008,-.8406,0;-3.3759,-2.5918,0;-3.8245,.8913,0;-5.4135,-1.6445,0;-4.2709,-3.0379,0;-5.1777,-2.6163,0;2.2648,1.2595,0;-4.8244,.8776,0;.5008,1.5426,0;-3.3127,.0321,0;-2.5106,-3.0929,0;1.3133,.9518,0;-3.3363,1.764,0;.3139,-1.7752,0;-.5694,-2.9876,0;-1.786,-.2454,0;-.7821,1.1061,0;-5.8125,-.002,0;1.2949,-.4049,0;-5.861,-1.8676,0;-5.7306,-1.2579,0;-3.9538,-3.4245,0;-4.5773,-3.433,0;-5.2823,-3.1053,0;-5.6777,-2.6232,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-2.4589,-3.5902,0;-3.5922,2.1936,0;-2.8364,1.7709,0;

Duplicates CHEMBL5188159

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188159.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188159.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188159.sdf

Formula	C₁₉H₁₈N₆
MW	330.39
InChIKey	QJSZCMFUNDAQHU-HPHMPNDVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.98
logP	3.6775
PSA	85.41
MR	98.8371
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	126.10393
PM7_Total_Energy_ev	-3692.37745
PM7_Electronic_Energy_ev	-29468.74988
PM7_Dipole_Debye	3.37204
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.192
PM7_LUMO_Energy_ev	-0.362
PM7_COSMO_Area_square_ang	342.41
PM7_COSMO_Volue_cubic_ang	386.98
PM7_Electron_Affinity_ev	0.362
PM7_Ionization_Energy_ev	8.192
PM7_Energy_Gap_ev	7.83
PM7_Global_Hardness_ev	3.915
PM7_Global_Softness_ev	0.2554278416347382
PM7_Chemical_Potential_ev	-4.277
PM7_Electronigativity_ev	4.277
PM7_Back_Donation_Energy_ev	-0.97875
PM7_Electrophilicity_ev	2.3362361430395913
OPENEYE_Name	16-(1-methylpyrazol-4-yl)-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(cc1c3cnn(c3)C)c-4c([nH]2)CCCc5c4nc(nc5)N
Canonical_SMILES	Cn1ncc(c1)c1ccc2c(c1)c1c([nH]2)CCCc2c1nc(N)nc2
InChI	1/C19H18N6/c1-25-10-13(9-22-25)11-5-6-15-14(7-11)17-16(23-15)4-2-3-12-8-21-19(20)24-18(12)17/h5-10,23H,2-4H2,1H3,(H2,20,21,24)/f/h20H2
InChI_3D	1S/C19H18N6/c1-25-10-13(9-22-25)11-5-6-15-14(7-11)17-16(23-15)4-2-3-12-8-21-19(20)24-18(12)17/h5-10,23H,2-4H2,1H3,(H2,20,21,24)
AuxInfo	1/1/N:19,18,16,17,1,2,3,5,4,6,8,11,9,7,12,14,10,13,15,25,20,21,23,22,24/F:m/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNNHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s3;s1d3;s4d6s8;s7;d5;s2d7;s10s11;d10;;s11;s14;s16s17;;s5d15;d4;d13s15;s12s14;s6s19s21;s15;s1;s2;s3;s4;s5;s6;s16;s16;s17;s17;s18;s18;s19;s19;s19;s23;s25;s25;/rC:-.1833,-1.7223,0;-.7722,-2.5306,0;-1.5832,-.7024,0;-.3065,.9518,0;-5.3125,.0048,0;1.0015,0,0;-2.1721,-1.5107,0;-.5888,-.8082,0;;-3.1667,-1.6139,0;-4.8007,-.8543,0;-1.7665,-2.4247,0;-3.8008,-.8406,0;-3.3759,-2.5918,0;-3.8245,.8913,0;-5.4135,-1.6445,0;-4.2709,-3.0379,0;-5.1777,-2.6163,0;2.2648,1.2595,0;-4.8244,.8776,0;.5008,1.5426,0;-3.3127,.0321,0;-2.5106,-3.0929,0;1.3133,.9518,0;-3.3363,1.764,0;.3139,-1.7752,0;-.5694,-2.9876,0;-1.786,-.2454,0;-.7821,1.1061,0;-5.8125,-.002,0;1.2949,-.4049,0;-5.861,-1.8676,0;-5.7306,-1.2579,0;-3.9538,-3.4245,0;-4.5773,-3.433,0;-5.2823,-3.1053,0;-5.6777,-2.6232,0;2.1109,1.7352,0;2.4186,.7837,0;2.7405,1.4133,0;-2.4589,-3.5902,0;-3.5922,2.1936,0;-2.8364,1.7709,0;
Duplicates	CHEMBL5188159
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188159.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188159.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188159.sdf