CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185584 (2527379)

Formula C₂₁H₂₁N₇O₂

MW 403.44

InChIKey NBMIYYUBFUEGEM-MRSUPTMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 2.3217

PSA 111.93

MR 115.08

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.11897

PM7_Total_Energy_ev -4754.79906

PM7_Electronic_Energy_ev -40548.7608

PM7_Dipole_Debye 2.83684

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.485

PM7_LUMO_Energy_ev -0.731

PM7_COSMO_Area_square_ang 407.52

PM7_COSMO_Volue_cubic_ang 469.24

PM7_Electron_Affinity_ev 0.731

PM7_Ionization_Energy_ev 8.485

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -4.608

PM7_Electronigativity_ev 4.608

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 2.7384142378127416

OPENEYE_Name 4-[(2-amino-3-methyl-7-quinolyl)methyl]-~{N},1-dimethyl-5-oxo-~{N}-(2-pyridyl)-1,2,4-triazole-3-carboxamide

SMILES c1ccnc(c1)N(C(=O)c2nn(c(=O)n2Cc3ccc4cc(c(nc4c3)N)C)C)C

Canonical_SMILES O=C(c1nn(c(=O)n1Cc1ccc2c(c1)nc(c(c2)C)N)C)N(c1ccccn1)C

InChI 1/C21H21N7O2/c1-13-10-15-8-7-14(11-16(15)24-18(13)22)12-28-19(25-27(3)21(28)30)20(29)26(2)17-6-4-5-9-23-17/h4-11H,12H2,1-3H3,(H2,22,24)/f/h22H2

InChI_3D 1S/C21H21N7O2/c1-13-10-15-8-7-14(11-16(15)24-18(13)22)12-28-19(25-27(3)21(28)30)20(29)26(2)17-6-4-5-9-23-17/h4-11H,12H2,1-3H3,(H2,22,24)

AuxInfo 1/1/N:18,20,19,1,2,5,4,3,8,6,7,21,11,10,9,12,13,14,15,17,16,27,22,23,24,28,26,25,30,29/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;s3d6;s4d7;s6;s7s9;d5;d11;;;s15;s11;;;s10;d8s13;d12s14;d15;s15s16s21;s16s19s24;s14;s13s17s20;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s27;/rC:-6.2489,1.3223,0;-6.0495,2.3022,0;.8707,-.4993,0;;-5.5038,.6553,0;2.6039,-.5053,0;.8707,1.5185,0;-5.0953,2.6184,0;1.7371,0,0;0,1.0089,0;3.4805,-.0073,0;1.7414,1.0089,0;-4.5496,.9714,0;3.4848,1.0014,0;-2.6492,1.5949,0;-1.8438,2.9978,0;-2.8544,.6162,0;4.3437,-.5122,0;-3.2288,4.121,0;-4.0096,-.6743,0;-.8675,1.5063,0;-4.3405,1.9546,0;2.6125,1.5125,0;-3.3224,2.3365,0;-1.735,2.0038,0;-2.8219,3.2075,0;4.3535,1.4968,0;-3.8045,.3044,0;-1.1015,3.6678,0;-2.1093,-.0508,0;-6.7235,1.165,0;-6.4235,2.6341,0;.8712,-.9993,0;-.4326,-.2506,0;-5.6056,.1658,0;2.6011,-1.0053,0;.8707,2.0185,0;-4.9956,3.1084,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;-2.772,4.3244,0;-3.6855,3.9176,0;-3.4322,4.5778,0;-4.499,-.5717,0;-3.5203,-.7769,0;-4.1122,-1.1637,0;-.6188,1.9401,0;-1.1162,1.0726,0;4.3561,1.9968,0;4.7852,1.2445,0;

Duplicates CHEMBL5185584

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185584.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185584.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185584.sdf

Formula	C₂₁H₂₁N₇O₂
MW	403.44
InChIKey	NBMIYYUBFUEGEM-MRSUPTMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	2.3217
PSA	111.93
MR	115.08
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.11897
PM7_Total_Energy_ev	-4754.79906
PM7_Electronic_Energy_ev	-40548.7608
PM7_Dipole_Debye	2.83684
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.485
PM7_LUMO_Energy_ev	-0.731
PM7_COSMO_Area_square_ang	407.52
PM7_COSMO_Volue_cubic_ang	469.24
PM7_Electron_Affinity_ev	0.731
PM7_Ionization_Energy_ev	8.485
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-4.608
PM7_Electronigativity_ev	4.608
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	2.7384142378127416
OPENEYE_Name	4-[(2-amino-3-methyl-7-quinolyl)methyl]-~{N},1-dimethyl-5-oxo-~{N}-(2-pyridyl)-1,2,4-triazole-3-carboxamide
SMILES	c1ccnc(c1)N(C(=O)c2nn(c(=O)n2Cc3ccc4cc(c(nc4c3)N)C)C)C
Canonical_SMILES	O=C(c1nn(c(=O)n1Cc1ccc2c(c1)nc(c(c2)C)N)C)N(c1ccccn1)C
InChI	1/C21H21N7O2/c1-13-10-15-8-7-14(11-16(15)24-18(13)22)12-28-19(25-27(3)21(28)30)20(29)26(2)17-6-4-5-9-23-17/h4-11H,12H2,1-3H3,(H2,22,24)/f/h22H2
InChI_3D	1S/C21H21N7O2/c1-13-10-15-8-7-14(11-16(15)24-18(13)22)12-28-19(25-27(3)21(28)30)20(29)26(2)17-6-4-5-9-23-17/h4-11H,12H2,1-3H3,(H2,22,24)
AuxInfo	1/1/N:18,20,19,1,2,5,4,3,8,6,7,21,11,10,9,12,13,14,15,17,16,27,22,23,24,28,26,25,30,29/F:m/rA:51nCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2;s3d6;s4d7;s6;s7s9;d5;d11;;;s15;s11;;;s10;d8s13;d12s14;d15;s15s16s21;s16s19s24;s14;s13s17s20;d16;d17;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s27;s27;/rC:-6.2489,1.3223,0;-6.0495,2.3022,0;.8707,-.4993,0;;-5.5038,.6553,0;2.6039,-.5053,0;.8707,1.5185,0;-5.0953,2.6184,0;1.7371,0,0;0,1.0089,0;3.4805,-.0073,0;1.7414,1.0089,0;-4.5496,.9714,0;3.4848,1.0014,0;-2.6492,1.5949,0;-1.8438,2.9978,0;-2.8544,.6162,0;4.3437,-.5122,0;-3.2288,4.121,0;-4.0096,-.6743,0;-.8675,1.5063,0;-4.3405,1.9546,0;2.6125,1.5125,0;-3.3224,2.3365,0;-1.735,2.0038,0;-2.8219,3.2075,0;4.3535,1.4968,0;-3.8045,.3044,0;-1.1015,3.6678,0;-2.1093,-.0508,0;-6.7235,1.165,0;-6.4235,2.6341,0;.8712,-.9993,0;-.4326,-.2506,0;-5.6056,.1658,0;2.6011,-1.0053,0;.8707,2.0185,0;-4.9956,3.1084,0;4.5961,-.0806,0;4.0913,-.9438,0;4.7753,-.7646,0;-2.772,4.3244,0;-3.6855,3.9176,0;-3.4322,4.5778,0;-4.499,-.5717,0;-3.5203,-.7769,0;-4.1122,-1.1637,0;-.6188,1.9401,0;-1.1162,1.0726,0;4.3561,1.9968,0;4.7852,1.2445,0;
Duplicates	CHEMBL5185584
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185584.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185584.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185584.sdf