CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06762_s0_t1 (6087)

Formula C₁₃H₂₀N₅

MW 246.33

InChIKey IVVNZDGDKPTYHK-AHNGSXILNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 38

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.23778

PSA 74.35

MR 74.0621

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.11457

PM7_Total_Energy_ev -2789.8163

PM7_Electronic_Energy_ev -20095.68999

PM7_Dipole_Debye 19.58458

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.691

PM7_LUMO_Energy_ev -5.621

PM7_COSMO_Area_square_ang 289.68

PM7_COSMO_Volue_cubic_ang 329.91

PM7_Electron_Affinity_ev 5.621

PM7_Ionization_Energy_ev 12.691

PM7_Energy_Gap_ev 7.07

PM7_Global_Hardness_ev 3.535

PM7_Global_Softness_ev 0.2828854314002829

PM7_Chemical_Potential_ev -9.156

PM7_Electronigativity_ev 9.156

PM7_Back_Donation_Energy_ev -0.88375

PM7_Electrophilicity_ev 11.857473267326732

OPENEYE_Name 1-cyano-3-pyridin-1-ium-4-yl-2-[(1~{R})-1,2,2-trimethylpropyl]guanidine

SMILES C(#N)NC(=NC(C)C(C)(C)C)Nc1cc[nH+]cc1

Canonical_SMILES C[C@H](C(C)(C)C)/N=C(Nc1cc[nH+]cc1)/NC#N

InChI 1/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)/p+1/fC13H20N5/h15-16,18H/q+1

InChI_3D 1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)/p+1/t10-/m1/s1

AuxInfo 1/1/N:8,9,10,11,2,3,4,5,1,12,6,7,13,14,15,17,18,16/E:(2,3,4)(5,6)(7,8)/F:m/E:m/rA:38cCCCCCCCCCCCCCNN+NNNHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;;;;;;s8;s9s10s11s12;t1;s4d5;s6s7;s1s7;w7s12;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s16;s17;s15;/rC:2.5981,-1.5,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-1.5,0;2.2321,-2.134,0;.7321,-4.7321,0;2.0981,-4.366,0;.366,-3.366,0;1.7321,-3,0;1.2321,-3.866,0;3.4641,-2,0;0,2.0104,0;0,-1,0;1.7321,-1,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6651,-2.384,0;1.799,-1.884,0;2.4821,-1.701,0;.299,-4.4821,0;1.1651,-4.9821,0;.4821,-5.1651,0;2.3481,-3.933,0;2.5311,-4.616,0;1.8481,-4.799,0;.616,-2.933,0;.116,-3.799,0;-.067,-3.116,0;2.1651,-3.25,0;-.433,-1.25,0;1.7321,-.5,0;0,2.5104,0;

Duplicates DB06762_s0_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06762_s0_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06762_s0_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06762_s0_t1.sdf

Formula	C₁₃H₂₀N₅
MW	246.33
InChIKey	IVVNZDGDKPTYHK-AHNGSXILNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	38
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.23778
PSA	74.35
MR	74.0621
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.11457
PM7_Total_Energy_ev	-2789.8163
PM7_Electronic_Energy_ev	-20095.68999
PM7_Dipole_Debye	19.58458
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.691
PM7_LUMO_Energy_ev	-5.621
PM7_COSMO_Area_square_ang	289.68
PM7_COSMO_Volue_cubic_ang	329.91
PM7_Electron_Affinity_ev	5.621
PM7_Ionization_Energy_ev	12.691
PM7_Energy_Gap_ev	7.07
PM7_Global_Hardness_ev	3.535
PM7_Global_Softness_ev	0.2828854314002829
PM7_Chemical_Potential_ev	-9.156
PM7_Electronigativity_ev	9.156
PM7_Back_Donation_Energy_ev	-0.88375
PM7_Electrophilicity_ev	11.857473267326732
OPENEYE_Name	1-cyano-3-pyridin-1-ium-4-yl-2-[(1~{R})-1,2,2-trimethylpropyl]guanidine
SMILES	C(#N)NC(=NC(C)C(C)(C)C)Nc1cc[nH+]cc1
Canonical_SMILES	C[C@H](C(C)(C)C)/N=C(Nc1cc[nH+]cc1)/NC#N
InChI	1/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)/p+1/fC13H20N5/h15-16,18H/q+1
InChI_3D	1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)/p+1/t10-/m1/s1
AuxInfo	1/1/N:8,9,10,11,2,3,4,5,1,12,6,7,13,14,15,17,18,16/E:(2,3,4)(5,6)(7,8)/F:m/E:m/rA:38cCCCCCCCCCCCCCNN+NNNHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;;;;;;s8;s9s10s11s12;t1;s4d5;s6s7;s1s7;w7s12;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s16;s17;s15;/rC:2.5981,-1.5,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-1.5,0;2.2321,-2.134,0;.7321,-4.7321,0;2.0981,-4.366,0;.366,-3.366,0;1.7321,-3,0;1.2321,-3.866,0;3.4641,-2,0;0,2.0104,0;0,-1,0;1.7321,-1,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.6651,-2.384,0;1.799,-1.884,0;2.4821,-1.701,0;.299,-4.4821,0;1.1651,-4.9821,0;.4821,-5.1651,0;2.3481,-3.933,0;2.5311,-4.616,0;1.8481,-4.799,0;.616,-2.933,0;.116,-3.799,0;-.067,-3.116,0;2.1651,-3.25,0;-.433,-1.25,0;1.7321,-.5,0;0,2.5104,0;
Duplicates	DB06762_s0_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06762_s0_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06762_s0_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06762_s0_t1.sdf