CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34926_p0 (11360)

Formula C₁₉H₁₉N₅

MW 317.39

InChIKey GXFWOMYQHNODFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 2.6419

PSA 45.98

MR 101.165

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.12408

PM7_Total_Energy_ev -3519.11001

PM7_Electronic_Energy_ev -29088.34933

PM7_Dipole_Debye 7.17002

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.543

PM7_LUMO_Energy_ev -0.58

PM7_COSMO_Area_square_ang 320.53

PM7_COSMO_Volue_cubic_ang 381.88

PM7_Electron_Affinity_ev 0.58

PM7_Ionization_Energy_ev 8.543

PM7_Energy_Gap_ev 7.963

PM7_Global_Hardness_ev 3.9815

PM7_Global_Softness_ev 0.25116162250408136

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -0.995375

PM7_Electrophilicity_ev 2.6129953849051866

OPENEYE_Name 3-piperazin-1-yl-2,4,5-triazatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),3,5,7,9,11,14,16-octaene

SMILES c1ccc2c(c1)-c3nnc(n3-c4ccccc4C2)N5CCNCC5

Canonical_SMILES N1CCN(CC1)c1nnc2n1c1ccccc1Cc1c2cccc1

InChI 1/C19H19N5/c1-3-7-16-14(5-1)13-15-6-2-4-8-17(15)24-18(16)21-22-19(24)23-11-9-20-10-12-23/h1-8,20H,9-13H2

InChI_3D 1S/C19H19N5/c1-3-7-16-14(5-1)13-15-6-2-4-8-17(15)24-18(16)21-22-19(24)23-11-9-20-10-12-23/h1-8,20H,9-13H2

AuxInfo 1/0/N:2,3,1,4,6,7,5,8,16,17,18,19,15,10,11,9,12,13,14,23,20,21,24,22/E:(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;s10s11;;;s16;s17;d13;d14s20;s12s13s14;s16s17;s14s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:-.2325,.9867,0;;5.2231,.0493,0;5.4337,1.0325,0;.5073,1.6788,0;.9721,-.2946,0;4.2662,-.257,0;4.6873,1.7094,0;1.4726,1.3883,0;1.7051,.4016,0;3.5241,.4133,0;3.7346,1.3965,0;2.0979,2.1784,0;3.4119,3.1377,0;2.6189,-.0271,0;6.7829,3.3209,0;6.2468,4.9708,0;5.8269,3.0103,0;5.2909,4.6602,0;1.7865,3.1377,0;2.5991,3.7282,0;3.1014,2.1823,0;6.9881,4.2996,0;5.0763,3.6784,0;-.7111,1.1314,0;-.3645,-.3423,0;5.5937,-.2864,0;5.9096,1.1858,0;.3934,2.1656,0;1.0874,-.7811,0;4.1608,-.7458,0;4.7914,2.1985,0;2.933,-.4161,0;2.3103,-.4205,0;7.2826,3.3043,0;6.8529,2.8258,0;6.0125,5.4125,0;6.6414,5.2779,0;6.0625,2.5693,0;5.4341,2.701,0;4.7913,4.6796,0;5.2223,5.1555,0;7.4636,4.4541,0;

Duplicates ChEBI34926_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34926_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34926_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34926_p0.sdf

Formula	C₁₉H₁₉N₅
MW	317.39
InChIKey	GXFWOMYQHNODFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	2.6419
PSA	45.98
MR	101.165
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.12408
PM7_Total_Energy_ev	-3519.11001
PM7_Electronic_Energy_ev	-29088.34933
PM7_Dipole_Debye	7.17002
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.543
PM7_LUMO_Energy_ev	-0.58
PM7_COSMO_Area_square_ang	320.53
PM7_COSMO_Volue_cubic_ang	381.88
PM7_Electron_Affinity_ev	0.58
PM7_Ionization_Energy_ev	8.543
PM7_Energy_Gap_ev	7.963
PM7_Global_Hardness_ev	3.9815
PM7_Global_Softness_ev	0.25116162250408136
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-0.995375
PM7_Electrophilicity_ev	2.6129953849051866
OPENEYE_Name	3-piperazin-1-yl-2,4,5-triazatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(18),3,5,7,9,11,14,16-octaene
SMILES	c1ccc2c(c1)-c3nnc(n3-c4ccccc4C2)N5CCNCC5
Canonical_SMILES	N1CCN(CC1)c1nnc2n1c1ccccc1Cc1c2cccc1
InChI	1/C19H19N5/c1-3-7-16-14(5-1)13-15-6-2-4-8-17(15)24-18(16)21-22-19(24)23-11-9-20-10-12-23/h1-8,20H,9-13H2
InChI_3D	1S/C19H19N5/c1-3-7-16-14(5-1)13-15-6-2-4-8-17(15)24-18(16)21-22-19(24)23-11-9-20-10-12-23/h1-8,20H,9-13H2
AuxInfo	1/0/N:2,3,1,4,6,7,5,8,16,17,18,19,15,10,11,9,12,13,14,23,20,21,24,22/E:(9,10)(11,12)/rA:43nCCCCCCCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;s4;d5;d6s9;d7;d8s11;s9;;s10s11;;;s16;s17;d13;d14s20;s12s13s14;s16s17;s14s18s19;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s23;/rC:-.2325,.9867,0;;5.2231,.0493,0;5.4337,1.0325,0;.5073,1.6788,0;.9721,-.2946,0;4.2662,-.257,0;4.6873,1.7094,0;1.4726,1.3883,0;1.7051,.4016,0;3.5241,.4133,0;3.7346,1.3965,0;2.0979,2.1784,0;3.4119,3.1377,0;2.6189,-.0271,0;6.7829,3.3209,0;6.2468,4.9708,0;5.8269,3.0103,0;5.2909,4.6602,0;1.7865,3.1377,0;2.5991,3.7282,0;3.1014,2.1823,0;6.9881,4.2996,0;5.0763,3.6784,0;-.7111,1.1314,0;-.3645,-.3423,0;5.5937,-.2864,0;5.9096,1.1858,0;.3934,2.1656,0;1.0874,-.7811,0;4.1608,-.7458,0;4.7914,2.1985,0;2.933,-.4161,0;2.3103,-.4205,0;7.2826,3.3043,0;6.8529,2.8258,0;6.0125,5.4125,0;6.6414,5.2779,0;6.0625,2.5693,0;5.4341,2.701,0;4.7913,4.6796,0;5.2223,5.1555,0;7.4636,4.4541,0;
Duplicates	ChEBI34926_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34926_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34926_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34926_p0.sdf