CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34926_p7 (11361)

Formula C₁₉H₂₀N₅

MW 318.4

InChIKey GXFWOMYQHNODFA-NYVITEEYNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.85

logP 2.8561

PSA 50.56

MR 102.127

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 270.80248

PM7_Total_Energy_ev -3526.11584

PM7_Electronic_Energy_ev -29454.621

PM7_Dipole_Debye 21.16441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.45

PM7_LUMO_Energy_ev -4.011

PM7_COSMO_Area_square_ang 323.42

PM7_COSMO_Volue_cubic_ang 385.6

PM7_Electron_Affinity_ev 4.011

PM7_Ionization_Energy_ev 11.45

PM7_Energy_Gap_ev 7.439

PM7_Global_Hardness_ev 3.7195

PM7_Global_Softness_ev 0.2688533405027557

PM7_Chemical_Potential_ev -7.7305

PM7_Electronigativity_ev 7.7305

PM7_Back_Donation_Energy_ev -0.929875

PM7_Electrophilicity_ev 8.033422536631267

OPENEYE_Name 3-piperazin-4-ium-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)N5CC[NH2+]CC5

Canonical_SMILES [NH2+]1CCN(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/p+1/fC19H20N5/h20H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNN+NHHHHHHHHHHHHHHHHHHHH/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;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;6.2374,4.9677,0;6.7734,3.3178,0;5.2815,4.6572,0;5.8175,3.0072,0;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;6.0018,5.4088,0;6.6302,5.2771,0;7.2731,3.2984,0;6.8421,2.8226,0;4.7818,4.6737,0;5.2115,5.1522,0;6.0519,2.5656,0;5.423,2.7002,0;7.2522,4.7241,0;7.4513,4.1114,0;

Duplicates ChEBI34926_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34926_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34926_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34926_p7.sdf

Formula	C₁₉H₂₀N₅
MW	318.4
InChIKey	GXFWOMYQHNODFA-NYVITEEYNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.85
logP	2.8561
PSA	50.56
MR	102.127
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	270.80248
PM7_Total_Energy_ev	-3526.11584
PM7_Electronic_Energy_ev	-29454.621
PM7_Dipole_Debye	21.16441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.45
PM7_LUMO_Energy_ev	-4.011
PM7_COSMO_Area_square_ang	323.42
PM7_COSMO_Volue_cubic_ang	385.6
PM7_Electron_Affinity_ev	4.011
PM7_Ionization_Energy_ev	11.45
PM7_Energy_Gap_ev	7.439
PM7_Global_Hardness_ev	3.7195
PM7_Global_Softness_ev	0.2688533405027557
PM7_Chemical_Potential_ev	-7.7305
PM7_Electronigativity_ev	7.7305
PM7_Back_Donation_Energy_ev	-0.929875
PM7_Electrophilicity_ev	8.033422536631267
OPENEYE_Name	3-piperazin-4-ium-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)N5CC[NH2+]CC5
Canonical_SMILES	[NH2+]1CCN(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/p+1/fC19H20N5/h20H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNNN+NHHHHHHHHHHHHHHHHHHHH/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;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;6.2374,4.9677,0;6.7734,3.3178,0;5.2815,4.6572,0;5.8175,3.0072,0;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;6.0018,5.4088,0;6.6302,5.2771,0;7.2731,3.2984,0;6.8421,2.8226,0;4.7818,4.6737,0;5.2115,5.1522,0;6.0519,2.5656,0;5.423,2.7002,0;7.2522,4.7241,0;7.4513,4.1114,0;
Duplicates	ChEBI34926_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34926_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34926_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034750-0000034999/ChEBI34926_p7.sdf