CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194162 (2536741)

Formula C₁₅H₁₆N₆O₂

MW 312.33

InChIKey YFTCOJDCUNYZRH-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.55

logP 0.4059

PSA 98.46

MR 84.3707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 29.31754

PM7_Total_Energy_ev -3764.56137

PM7_Electronic_Energy_ev -28861.75083

PM7_Dipole_Debye 5.67411

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.697

PM7_COSMO_Area_square_ang 302.45

PM7_COSMO_Volue_cubic_ang 354.02

PM7_Electron_Affinity_ev 0.697

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 7.975

PM7_Global_Hardness_ev 3.9875

PM7_Global_Softness_ev 0.2507836990595611

PM7_Chemical_Potential_ev -4.6845

PM7_Electronigativity_ev 4.6845

PM7_Back_Donation_Energy_ev -0.996875

PM7_Electrophilicity_ev 2.751666489028213

OPENEYE_Name 10,10-dimethyl-4-(2~{H}-tetrazol-5-ylmethyl)-1,4-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-2,3-dione

SMILES c1cc2c3c(c1)n(c(=O)c(=O)n3CCC2(C)C)Cc4nn[nH]n4

Canonical_SMILES O=c1n2CCC(c3c2c(n(c1=O)Cc1nn[nH]n1)ccc3)(C)C

InChI 1/C15H16N6O2/c1-15(2)6-7-20-12-9(15)4-3-5-10(12)21(14(23)13(20)22)8-11-16-18-19-17-11/h3-5H,6-8H2,1-2H3,(H,16,17,18,19)/f/h18H

InChI_3D 1S/C15H16N6O2/c1-15(2)6-7-20-12-9(15)4-3-5-10(12)21(14(23)13(20)22)8-11-16-18-19-17-11/h3-5H,6-8H2,1-2H3,(H,16,17,18,19)

AuxInfo 1/1/N:13,14,1,2,3,10,11,15,4,5,7,6,8,9,12,16,17,18,19,20,21,22,23/E:(1,2)(16,17)(18,19)/F:13,14,1,2,3,10,11,15,4,5,7,6,8,9,12,17,16,19,18,20,21,22,23/E:(1,2)/rA:39nCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;s4s10;s12;s12;s7;s7;d7;d16;s17s18;s6s8s11;s5s9s15;d8;d9;s1;s2;s3;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;2.5927,-2.5053,0;3.4848,1.0014,0;3.4805,-.0074,0;1.7576,3.0193,0;2.6262,2.5061,0;.8761,2.5245,0;-.11,2.3584,0;.2938,4.1748,0;2.5983,-1.5053,0;1.7785,-3.086,0;3.4006,-3.0954,0;2.0822,-4.0403,0;3.0839,-4.0488,0;2.6132,1.498,0;2.6039,-.5053,0;4.3505,1.502,0;4.3437,-.5123,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;1.4406,3.406,0;2.0831,3.3988,0;2.8024,2.974,0;3.1175,2.4134,0;-.0269,1.8653,0;-.1931,2.8514,0;-.6031,2.2753,0;-.1777,4.0084,0;.7653,4.3412,0;.1274,4.6463,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.3747,-4.4555,0;

Duplicates CHEMBL5194162

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194162.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194162.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194162.sdf

Formula	C₁₅H₁₆N₆O₂
MW	312.33
InChIKey	YFTCOJDCUNYZRH-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.55
logP	0.4059
PSA	98.46
MR	84.3707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	29.31754
PM7_Total_Energy_ev	-3764.56137
PM7_Electronic_Energy_ev	-28861.75083
PM7_Dipole_Debye	5.67411
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.697
PM7_COSMO_Area_square_ang	302.45
PM7_COSMO_Volue_cubic_ang	354.02
PM7_Electron_Affinity_ev	0.697
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	7.975
PM7_Global_Hardness_ev	3.9875
PM7_Global_Softness_ev	0.2507836990595611
PM7_Chemical_Potential_ev	-4.6845
PM7_Electronigativity_ev	4.6845
PM7_Back_Donation_Energy_ev	-0.996875
PM7_Electrophilicity_ev	2.751666489028213
OPENEYE_Name	10,10-dimethyl-4-(2~{H}-tetrazol-5-ylmethyl)-1,4-diazatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-2,3-dione
SMILES	c1cc2c3c(c1)n(c(=O)c(=O)n3CCC2(C)C)Cc4nn[nH]n4
Canonical_SMILES	O=c1n2CCC(c3c2c(n(c1=O)Cc1nn[nH]n1)ccc3)(C)C
InChI	1/C15H16N6O2/c1-15(2)6-7-20-12-9(15)4-3-5-10(12)21(14(23)13(20)22)8-11-16-18-19-17-11/h3-5H,6-8H2,1-2H3,(H,16,17,18,19)/f/h18H
InChI_3D	1S/C15H16N6O2/c1-15(2)6-7-20-12-9(15)4-3-5-10(12)21(14(23)13(20)22)8-11-16-18-19-17-11/h3-5H,6-8H2,1-2H3,(H,16,17,18,19)
AuxInfo	1/1/N:13,14,1,2,3,10,11,15,4,5,7,6,8,9,12,16,17,18,19,20,21,22,23/E:(1,2)(16,17)(18,19)/F:13,14,1,2,3,10,11,15,4,5,7,6,8,9,12,17,16,19,18,20,21,22,23/E:(1,2)/rA:39nCCCCCCCCCCCCCCCNNNNNNOOHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;;s10;s4s10;s12;s12;s7;s7;d7;d16;s17s18;s6s8s11;s5s9s15;d8;d9;s1;s2;s3;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s19;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;1.7371,0,0;1.7393,1.0052,0;2.5927,-2.5053,0;3.4848,1.0014,0;3.4805,-.0074,0;1.7576,3.0193,0;2.6262,2.5061,0;.8761,2.5245,0;-.11,2.3584,0;.2938,4.1748,0;2.5983,-1.5053,0;1.7785,-3.086,0;3.4006,-3.0954,0;2.0822,-4.0403,0;3.0839,-4.0488,0;2.6132,1.498,0;2.6039,-.5053,0;4.3505,1.502,0;4.3437,-.5123,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;1.4406,3.406,0;2.0831,3.3988,0;2.8024,2.974,0;3.1175,2.4134,0;-.0269,1.8653,0;-.1931,2.8514,0;-.6031,2.2753,0;-.1777,4.0084,0;.7653,4.3412,0;.1274,4.6463,0;2.0983,-1.5025,0;3.0983,-1.5081,0;3.3747,-4.4555,0;
Duplicates	CHEMBL5194162
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194162.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194162.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194162.sdf