CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190045 (2532213)

Formula C₂₁H₂₀N₆O

MW 372.43

InChIKey MWNZUVOUWQGFJW-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.49

logP 3.623

PSA 89.93

MR 109.558

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.5677

PM7_Total_Energy_ev -4259.70555

PM7_Electronic_Energy_ev -35905.52416

PM7_Dipole_Debye 6.42618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.748

PM7_LUMO_Energy_ev -1.117

PM7_COSMO_Area_square_ang 375.84

PM7_COSMO_Volue_cubic_ang 444.55

PM7_Electron_Affinity_ev 1.117

PM7_Ionization_Energy_ev 8.748

PM7_Energy_Gap_ev 7.631

PM7_Global_Hardness_ev 3.8155

PM7_Global_Softness_ev 0.2620888481195125

PM7_Chemical_Potential_ev -4.9325

PM7_Electronigativity_ev 4.9325

PM7_Back_Donation_Energy_ev -0.953875

PM7_Electrophilicity_ev 3.188252686410693

OPENEYE_Name 3-[(2-amino-3-methyl-7-quinolyl)methyl]-~{N}-methyl-~{N}-phenyl-triazole-4-carboxamide

SMILES c1ccc(cc1)N(C(=O)c2cnnn2Cc3ccc4cc(c(nc4c3)N)C)C

Canonical_SMILES O=C(c1cnnn1Cc1ccc2c(c1)nc(c(c2)C)N)N(c1ccccc1)C

InChI 1/C21H20N6O/c1-14-10-16-9-8-15(11-18(16)24-20(14)22)13-27-19(12-23-25-27)21(28)26(2)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H2,22,24)/f/h22H2

InChI_3D 1S/C21H20N6O/c1-14-10-16-9-8-15(11-18(16)24-20(14)22)13-27-19(12-23-25-27)21(28)26(2)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H2,22,24)

AuxInfo 1/1/N:19,20,1,2,3,6,7,5,4,8,9,10,21,13,12,11,15,14,16,17,18,26,22,23,24,27,25,28/E:(4,5)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;s4d8;s5d9;s8;s9s11;d6s7;d10;d13;s16;s13;;s12;s10;d14s17;d22;s16s21s24;s17;s15s18s20;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s26;s26;/rC:.9212,6.6649,0;-.0296,6.9749,0;1.1338,5.6877,0;.8707,-.4993,0;;-.7753,6.3009,0;.388,5.0137,0;2.6039,-.5053,0;.8707,1.5185,0;-2.8223,3.2072,0;1.7371,0,0;0,1.0089,0;3.4805,-.0073,0;1.7414,1.0089,0;-.5703,5.3169,0;-1.8444,2.9982,0;3.4848,1.0014,0;-1.1025,3.6687,0;4.3437,-.5122,0;-2.2639,4.9537,0;-.8675,1.5063,0;-3.3218,2.3392,0;2.6125,1.5125,0;-2.6523,1.5942,0;-1.735,2.0038,0;4.3535,1.4968,0;-1.3122,4.6464,0;-.1509,3.3614,0;1.2922,7.0001,0;-.1337,7.464,0;1.6098,5.5348,0;.8712,-.9993,0;-.4326,-.2506,0;-1.2507,6.456,0;.4943,4.5252,0;2.6011,-1.0053,0;.8707,2.0185,0;-3.0257,3.664,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;-2.1102,5.4295,0;-2.4175,4.4779,0;-2.7397,5.1073,0;-.6188,1.9401,0;-1.1162,1.0726,0;4.3561,1.9968,0;4.7852,1.2445,0;

Duplicates CHEMBL5190045

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190045.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190045.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190045.sdf

Formula	C₂₁H₂₀N₆O
MW	372.43
InChIKey	MWNZUVOUWQGFJW-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.49
logP	3.623
PSA	89.93
MR	109.558
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.5677
PM7_Total_Energy_ev	-4259.70555
PM7_Electronic_Energy_ev	-35905.52416
PM7_Dipole_Debye	6.42618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.748
PM7_LUMO_Energy_ev	-1.117
PM7_COSMO_Area_square_ang	375.84
PM7_COSMO_Volue_cubic_ang	444.55
PM7_Electron_Affinity_ev	1.117
PM7_Ionization_Energy_ev	8.748
PM7_Energy_Gap_ev	7.631
PM7_Global_Hardness_ev	3.8155
PM7_Global_Softness_ev	0.2620888481195125
PM7_Chemical_Potential_ev	-4.9325
PM7_Electronigativity_ev	4.9325
PM7_Back_Donation_Energy_ev	-0.953875
PM7_Electrophilicity_ev	3.188252686410693
OPENEYE_Name	3-[(2-amino-3-methyl-7-quinolyl)methyl]-~{N}-methyl-~{N}-phenyl-triazole-4-carboxamide
SMILES	c1ccc(cc1)N(C(=O)c2cnnn2Cc3ccc4cc(c(nc4c3)N)C)C
Canonical_SMILES	O=C(c1cnnn1Cc1ccc2c(c1)nc(c(c2)C)N)N(c1ccccc1)C
InChI	1/C21H20N6O/c1-14-10-16-9-8-15(11-18(16)24-20(14)22)13-27-19(12-23-25-27)21(28)26(2)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H2,22,24)/f/h22H2
InChI_3D	1S/C21H20N6O/c1-14-10-16-9-8-15(11-18(16)24-20(14)22)13-27-19(12-23-25-27)21(28)26(2)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H2,22,24)
AuxInfo	1/1/N:19,20,1,2,3,6,7,5,4,8,9,10,21,13,12,11,15,14,16,17,18,26,22,23,24,27,25,28/E:(4,5)(6,7)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCCNNNNNNOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;;;s4d8;s5d9;s8;s9s11;d6s7;d10;d13;s16;s13;;s12;s10;d14s17;d22;s16s21s24;s17;s15s18s20;d18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s19;s20;s20;s20;s21;s21;s26;s26;/rC:.9212,6.6649,0;-.0296,6.9749,0;1.1338,5.6877,0;.8707,-.4993,0;;-.7753,6.3009,0;.388,5.0137,0;2.6039,-.5053,0;.8707,1.5185,0;-2.8223,3.2072,0;1.7371,0,0;0,1.0089,0;3.4805,-.0073,0;1.7414,1.0089,0;-.5703,5.3169,0;-1.8444,2.9982,0;3.4848,1.0014,0;-1.1025,3.6687,0;4.3437,-.5122,0;-2.2639,4.9537,0;-.8675,1.5063,0;-3.3218,2.3392,0;2.6125,1.5125,0;-2.6523,1.5942,0;-1.735,2.0038,0;4.3535,1.4968,0;-1.3122,4.6464,0;-.1509,3.3614,0;1.2922,7.0001,0;-.1337,7.464,0;1.6098,5.5348,0;.8712,-.9993,0;-.4326,-.2506,0;-1.2507,6.456,0;.4943,4.5252,0;2.6011,-1.0053,0;.8707,2.0185,0;-3.0257,3.664,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;-2.1102,5.4295,0;-2.4175,4.4779,0;-2.7397,5.1073,0;-.6188,1.9401,0;-1.1162,1.0726,0;4.3561,1.9968,0;4.7852,1.2445,0;
Duplicates	CHEMBL5190045
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190045.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190045.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190000-0005190249/CHEMBL5190045.sdf