CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12048 (9780)

Formula C₁₇H₁₅N₉

MW 345.37

InChIKey XYDNMOZJKOGZLS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 26

Number_Rings 5

Number_Bonds 45

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 9

HB_Donor 0

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.96

logP 1.8788

PSA 91.61

MR 94.907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 232.97369

PM7_Total_Energy_ev -3961.31681

PM7_Electronic_Energy_ev -31088.76059

PM7_Dipole_Debye 9.3668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev -1.64

PM7_COSMO_Area_square_ang 354.12

PM7_COSMO_Volue_cubic_ang 399.25

PM7_Electron_Affinity_ev 1.64

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 7.72

PM7_Global_Hardness_ev 3.86

PM7_Global_Softness_ev 0.25906735751295334

PM7_Chemical_Potential_ev -5.5

PM7_Electronigativity_ev 5.5

PM7_Back_Donation_Energy_ev -0.965

PM7_Electrophilicity_ev 3.91839378238342

OPENEYE_Name 3-[(1~{S})-1-imidazo[1,2-a]pyridin-6-ylethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine

SMILES c1cn2c(n1)ccc(c2)C(C)n3c4c(ncc(n4)c5cnn(c5)C)nn3

Canonical_SMILES Cn1ncc(c1)c1cnc2c(n1)n(nn2)[C@H](c1ccc2n(c1)ccn2)C

InChI 1/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3

InChI_3D 1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1

AuxInfo 1/0/N:15,16,12,11,1,4,2,3,5,13,17,14,6,7,10,8,9,19,18,20,21,22,23,25,24,26/rA:41cCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHH/rB:;;d1;;s2d5;d3s6;;s8;;s10;d11;;s12d13;;;s14s15;s3d8;s1d10;d2;s7d9;s8;d22;s4s10s13;s5s16s20;s9s17s23;s1;s2;s3;s4;s5;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;/rC:3.2858,.5022,0;-1.6852,6.7984,0;-3.1221,5.2804,0;2.6938,1.3168,0;-.4761,5.7237,0;-1.4729,5.8212,0;-2.1376,5.0742,0;-3.4793,3.5816,0;-2.4936,3.3751,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-2.0156,1.0089,0;.9038,6.8542,0;-1.5181,1.8764,0;-3.7874,4.5329,0;2.6938,-.3126,0;-.8242,7.3077,0;-1.8185,4.1205,0;-3.9803,2.7079,0;-3.3042,1.9615,0;1.736,1.0058,0;-.0731,6.6406,0;-2.3856,2.3739,0;3.7858,.5022,0;-2.1435,6.9983,0;-3.2787,5.7553,0;2.8483,1.7923,0;-.2236,5.2922,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-1.5818,.7602,0;-2.4493,1.2576,0;-2.2643,.5752,0;.797,7.3426,0;1.0106,6.3657,0;1.3923,6.9609,0;-1.2693,2.3101,0;

Duplicates DB12048

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12048.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12048.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12048.sdf

Formula	C₁₇H₁₅N₉
MW	345.37
InChIKey	XYDNMOZJKOGZLS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	26
Number_Rings	5
Number_Bonds	45
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	9
HB_Donor	0
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.96
logP	1.8788
PSA	91.61
MR	94.907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	232.97369
PM7_Total_Energy_ev	-3961.31681
PM7_Electronic_Energy_ev	-31088.76059
PM7_Dipole_Debye	9.3668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	-1.64
PM7_COSMO_Area_square_ang	354.12
PM7_COSMO_Volue_cubic_ang	399.25
PM7_Electron_Affinity_ev	1.64
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	7.72
PM7_Global_Hardness_ev	3.86
PM7_Global_Softness_ev	0.25906735751295334
PM7_Chemical_Potential_ev	-5.5
PM7_Electronigativity_ev	5.5
PM7_Back_Donation_Energy_ev	-0.965
PM7_Electrophilicity_ev	3.91839378238342
OPENEYE_Name	3-[(1~{S})-1-imidazo[1,2-a]pyridin-6-ylethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
SMILES	c1cn2c(n1)ccc(c2)C(C)n3c4c(ncc(n4)c5cnn(c5)C)nn3
Canonical_SMILES	Cn1ncc(c1)c1cnc2c(n1)n(nn2)[C@H](c1ccc2n(c1)ccn2)C
InChI	1/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3
InChI_3D	1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1
AuxInfo	1/0/N:15,16,12,11,1,4,2,3,5,13,17,14,6,7,10,8,9,19,18,20,21,22,23,25,24,26/rA:41cCCCCCCCCCCCCCCCCCNNNNNNNNNHHHHHHHHHHHHHHH/rB:;;d1;;s2d5;d3s6;;s8;;s10;d11;;s12d13;;;s14s15;s3d8;s1d10;d2;s7d9;s8;d22;s4s10s13;s5s16s20;s9s17s23;s1;s2;s3;s4;s5;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;/rC:3.2858,.5022,0;-1.6852,6.7984,0;-3.1221,5.2804,0;2.6938,1.3168,0;-.4761,5.7237,0;-1.4729,5.8212,0;-2.1376,5.0742,0;-3.4793,3.5816,0;-2.4936,3.3751,0;1.736,-.0013,0;.868,-.4979,0;;.868,1.5137,0;0,1.0058,0;-2.0156,1.0089,0;.9038,6.8542,0;-1.5181,1.8764,0;-3.7874,4.5329,0;2.6938,-.3126,0;-.8242,7.3077,0;-1.8185,4.1205,0;-3.9803,2.7079,0;-3.3042,1.9615,0;1.736,1.0058,0;-.0731,6.6406,0;-2.3856,2.3739,0;3.7858,.5022,0;-2.1435,6.9983,0;-3.2787,5.7553,0;2.8483,1.7923,0;-.2236,5.2922,0;.8677,-.9979,0;-.4327,-.2506,0;.868,2.0137,0;-1.5818,.7602,0;-2.4493,1.2576,0;-2.2643,.5752,0;.797,7.3426,0;1.0106,6.3657,0;1.3923,6.9609,0;-1.2693,2.3101,0;
Duplicates	DB12048
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12048.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12048.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12048.sdf