CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06762_s0_t0 (6086)

Formula C₁₃H₁₉N₅

MW 245.33

InChIKey IVVNZDGDKPTYHK-XQMQJMAZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 2.94578

PSA 73.1

MR 72.1874

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.47972

PM7_Total_Energy_ev -2783.34846

PM7_Electronic_Energy_ev -19886.40289

PM7_Dipole_Debye 3.13116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.534

PM7_LUMO_Energy_ev -0.346

PM7_COSMO_Area_square_ang 284.89

PM7_COSMO_Volue_cubic_ang 329.3

PM7_Electron_Affinity_ev 0.346

PM7_Ionization_Energy_ev 9.534

PM7_Energy_Gap_ev 9.188

PM7_Global_Hardness_ev 4.594

PM7_Global_Softness_ev 0.21767522855899

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -1.1485

PM7_Electrophilicity_ev 2.656029603831084

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

SMILES C(#N)NC(=Nc1ccncc1)NC(C)C(C)(C)C

Canonical_SMILES N#CN/C(=Nc1ccncc1)/N[C@@H](C(C)(C)C)C

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)/f/h16-17H

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)/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:37cCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;;;;;;s8;s9s10s11s12;t1;s4d5;s6w7;s1s7;s7s12;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s17;s18;/rC:2.5981,-2.25,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-2.25,0;-.5,-2.884,0;1,-5.4821,0;-.366,-5.116,0;1.366,-4.116,0;0,-3.75,0;.5,-4.616,0;3.4641,-2.75,0;0,2.0104,0;0,-1.75,0;1.7321,-1.75,0;.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.067,-2.634,0;-.933,-3.134,0;-.75,-2.451,0;.567,-5.7321,0;1.433,-5.2321,0;1.25,-5.9151,0;-.116,-5.549,0;-.616,-4.683,0;-.799,-5.366,0;1.116,-3.683,0;1.616,-4.549,0;1.799,-3.866,0;-.433,-4,0;1.7321,-1.25,0;1.299,-3.5,0;

Duplicates DB06762_s0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06762_s0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06762_s0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06762_s0_t0.sdf

Formula	C₁₃H₁₉N₅
MW	245.33
InChIKey	IVVNZDGDKPTYHK-XQMQJMAZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	2.94578
PSA	73.1
MR	72.1874
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.47972
PM7_Total_Energy_ev	-2783.34846
PM7_Electronic_Energy_ev	-19886.40289
PM7_Dipole_Debye	3.13116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.534
PM7_LUMO_Energy_ev	-0.346
PM7_COSMO_Area_square_ang	284.89
PM7_COSMO_Volue_cubic_ang	329.3
PM7_Electron_Affinity_ev	0.346
PM7_Ionization_Energy_ev	9.534
PM7_Energy_Gap_ev	9.188
PM7_Global_Hardness_ev	4.594
PM7_Global_Softness_ev	0.21767522855899
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-1.1485
PM7_Electrophilicity_ev	2.656029603831084
OPENEYE_Name	1-cyano-2-(4-pyridyl)-3-[(1~{R})-1,2,2-trimethylpropyl]guanidine
SMILES	C(#N)NC(=Nc1ccncc1)NC(C)C(C)(C)C
Canonical_SMILES	N#CN/C(=Nc1ccncc1)/N[C@@H](C(C)(C)C)C
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)/f/h16-17H
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)/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:37cCCCCCCCCCCCCCNNNNNHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s2d3;;;;;;s8;s9s10s11s12;t1;s4d5;s6w7;s1s7;s7s12;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s17;s18;/rC:2.5981,-2.25,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;.866,-2.25,0;-.5,-2.884,0;1,-5.4821,0;-.366,-5.116,0;1.366,-4.116,0;0,-3.75,0;.5,-4.616,0;3.4641,-2.75,0;0,2.0104,0;0,-1.75,0;1.7321,-1.75,0;.866,-3.25,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.067,-2.634,0;-.933,-3.134,0;-.75,-2.451,0;.567,-5.7321,0;1.433,-5.2321,0;1.25,-5.9151,0;-.116,-5.549,0;-.616,-4.683,0;-.799,-5.366,0;1.116,-3.683,0;1.616,-4.549,0;1.799,-3.866,0;-.433,-4,0;1.7321,-1.25,0;1.299,-3.5,0;
Duplicates	DB06762_s0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06762_s0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06762_s0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06762_s0_t0.sdf