CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186554 (2528407)

Formula C₂₁H₂₆N₈O

MW 406.49

InChIKey MVNAMIDGSTWFMV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.2683

PSA 84.57

MR 122.043

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.38857

PM7_Total_Energy_ev -4712.74312

PM7_Electronic_Energy_ev -40109.73902

PM7_Dipole_Debye 5.1763

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -1.026

PM7_COSMO_Area_square_ang 435.79

PM7_COSMO_Volue_cubic_ang 478.49

PM7_Electron_Affinity_ev 1.026

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 7.472

PM7_Global_Hardness_ev 3.736

PM7_Global_Softness_ev 0.2676659528907923

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -0.934

PM7_Electrophilicity_ev 3.034882762312634

OPENEYE_Name 4-[2-[(~{E})-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)vinyl]-6-pyrrolidin-1-yl-pyrimidin-4-yl]morpholine

SMILES c1c(nc(nc1N2CCOCC2)C=Cc3nc4c(ncc(n4n3)C)C)N5CCCC5

Canonical_SMILES Cc1ncc(n2c1nc(n2)/C=C/c1nc(cc(n1)N1CCOCC1)N1CCCC1)C

InChI 1/C21H26N8O/c1-15-14-22-16(2)21-25-18(26-29(15)21)6-5-17-23-19(27-7-3-4-8-27)13-20(24-17)28-9-11-30-12-10-28/h5-6,13-14H,3-4,7-12H2,1-2H3

InChI_3D 1S/C21H26N8O/c1-15-14-22-16(2)21-25-18(26-29(15)21)6-5-17-23-19(27-7-3-4-8-27)13-20(24-17)28-9-11-30-12-10-28/h5-6,13-14H,3-4,7-12H2,1-2H3/b6-5+

AuxInfo 1/0/N:21,20,12,13,10,11,14,15,16,17,18,19,1,7,9,8,5,6,2,3,4,26,22,23,24,25,28,29,27,30/E:(3,4)(7,8)(9,10)(11,12)/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s4;d7;s5;s6w10;;s12;s12;s13;;;s16;s17;s8;s9;s2d5;d3s5;d4s6;d6;s7d8;s4s9s25;s2s14s15;s3s16s17;s18s19;s1;s7;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:7.7907,.3715,0;7.2907,-.5004,0;7.2857,1.2347,0;1.736,-1.0071,0;5.7857,.3626,0;3.2858,-.5036,0;;.868,-1.5037,0;.868,.5079,0;4.7857,.3625,0;4.2858,-.5035,0;8.1402,-2.9483,0;9.0053,-2.4439,0;7.3959,-2.2805,0;8.7952,-1.4646,0;7.2781,2.9653,0;8.7832,2.1022,0;7.7781,3.8373,0;9.2832,2.9742,0;.8674,-2.5037,0;.868,1.5079,0;6.2858,-.5092,0;6.2857,1.2345,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;1.736,0,0;7.7957,-1.3635,0;7.7832,2.1022,0;8.7832,3.8462,0;8.2907,.3737,0;-.4337,.2487,0;4.5357,.7955,0;4.5358,-.9365,0;8.4354,-3.3518,0;7.7694,-3.2839,0;9.4804,-2.2881,0;9.2103,-2.8999,0;7.1035,-2.6861,0;6.9615,-2.033,0;8.7936,-.9646,0;9.2923,-1.411,0;6.8966,2.642,0;6.8938,3.2852,0;9.2534,1.9321,0;8.6969,1.6097,0;7.3074,4.006,0;7.8616,4.3303,0;9.6666,3.2952,0;9.6666,2.6532,0;.3674,-2.5034,0;1.3674,-2.504,0;.8672,-3.0037,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;

Duplicates CHEMBL5186554

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186554.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186554.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186554.sdf

Formula	C₂₁H₂₆N₈O
MW	406.49
InChIKey	MVNAMIDGSTWFMV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.2683
PSA	84.57
MR	122.043
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.38857
PM7_Total_Energy_ev	-4712.74312
PM7_Electronic_Energy_ev	-40109.73902
PM7_Dipole_Debye	5.1763
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-1.026
PM7_COSMO_Area_square_ang	435.79
PM7_COSMO_Volue_cubic_ang	478.49
PM7_Electron_Affinity_ev	1.026
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	7.472
PM7_Global_Hardness_ev	3.736
PM7_Global_Softness_ev	0.2676659528907923
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-0.934
PM7_Electrophilicity_ev	3.034882762312634
OPENEYE_Name	4-[2-[(~{E})-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)vinyl]-6-pyrrolidin-1-yl-pyrimidin-4-yl]morpholine
SMILES	c1c(nc(nc1N2CCOCC2)C=Cc3nc4c(ncc(n4n3)C)C)N5CCCC5
Canonical_SMILES	Cc1ncc(n2c1nc(n2)/C=C/c1nc(cc(n1)N1CCOCC1)N1CCCC1)C
InChI	1/C21H26N8O/c1-15-14-22-16(2)21-25-18(26-29(15)21)6-5-17-23-19(27-7-3-4-8-27)13-20(24-17)28-9-11-30-12-10-28/h5-6,13-14H,3-4,7-12H2,1-2H3
InChI_3D	1S/C21H26N8O/c1-15-14-22-16(2)21-25-18(26-29(15)21)6-5-17-23-19(27-7-3-4-8-27)13-20(24-17)28-9-11-30-12-10-28/h5-6,13-14H,3-4,7-12H2,1-2H3/b6-5+
AuxInfo	1/0/N:21,20,12,13,10,11,14,15,16,17,18,19,1,7,9,8,5,6,2,3,4,26,22,23,24,25,28,29,27,30/E:(3,4)(7,8)(9,10)(11,12)/rA:56nCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;s4;d7;s5;s6w10;;s12;s12;s13;;;s16;s17;s8;s9;s2d5;d3s5;d4s6;d6;s7d8;s4s9s25;s2s14s15;s3s16s17;s18s19;s1;s7;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:7.7907,.3715,0;7.2907,-.5004,0;7.2857,1.2347,0;1.736,-1.0071,0;5.7857,.3626,0;3.2858,-.5036,0;;.868,-1.5037,0;.868,.5079,0;4.7857,.3625,0;4.2858,-.5035,0;8.1402,-2.9483,0;9.0053,-2.4439,0;7.3959,-2.2805,0;8.7952,-1.4646,0;7.2781,2.9653,0;8.7832,2.1022,0;7.7781,3.8373,0;9.2832,2.9742,0;.8674,-2.5037,0;.868,1.5079,0;6.2858,-.5092,0;6.2857,1.2345,0;2.6938,-1.3184,0;2.6938,.311,0;0,-1.0058,0;1.736,0,0;7.7957,-1.3635,0;7.7832,2.1022,0;8.7832,3.8462,0;8.2907,.3737,0;-.4337,.2487,0;4.5357,.7955,0;4.5358,-.9365,0;8.4354,-3.3518,0;7.7694,-3.2839,0;9.4804,-2.2881,0;9.2103,-2.8999,0;7.1035,-2.6861,0;6.9615,-2.033,0;8.7936,-.9646,0;9.2923,-1.411,0;6.8966,2.642,0;6.8938,3.2852,0;9.2534,1.9321,0;8.6969,1.6097,0;7.3074,4.006,0;7.8616,4.3303,0;9.6666,3.2952,0;9.6666,2.6532,0;.3674,-2.5034,0;1.3674,-2.504,0;.8672,-3.0037,0;.368,1.5079,0;1.368,1.5079,0;.868,2.0079,0;
Duplicates	CHEMBL5186554
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186554.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186554.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186554.sdf