CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06764_s0_p7 (6091)

Formula C₁₃H₁₇N₂

MW 201.29

InChIKey BYJAVTDNIXVSPW-WMKZVDRANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 32

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 2.0868

PSA 35.88

MR 70.8714

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 168.77924

PM7_Total_Energy_ev -2192.47941

PM7_Electronic_Energy_ev -15133.06837

PM7_Dipole_Debye 7.74844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.57

PM7_LUMO_Energy_ev -4.162

PM7_COSMO_Area_square_ang 235.74

PM7_COSMO_Volue_cubic_ang 259.25

PM7_Electron_Affinity_ev 4.162

PM7_Ionization_Energy_ev 12.57

PM7_Energy_Gap_ev 8.408

PM7_Global_Hardness_ev 4.204

PM7_Global_Softness_ev 0.23786869647954328

PM7_Chemical_Potential_ev -8.366

PM7_Electronigativity_ev 8.366

PM7_Back_Donation_Energy_ev -1.051

PM7_Electrophilicity_ev 8.324209800190294

OPENEYE_Name 2-[(1~{R})-tetralin-1-yl]-4,5-dihydro-1~{H}-imidazol-3-ium

SMILES c1ccc2c(c1)CCCC2C3=[NH+]CCN3

Canonical_SMILES C1C[NH]=C(N1)[C@@H]1CCCc2c1cccc2

InChI 1/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)/p+1/fC13H17N2/h14-15H/q+1

InChI_3D 1S/C13H17N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12,14-15H,3,5,7-9H2/t12-/m1/s1

AuxInfo 1/1/N:1,2,9,3,8,4,10,11,12,5,6,13,7,14,15/E:(8,9)(14,15)/F:m/E:m/rA:32cCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s8;s9;;s11;s6s7s10;d7s11;s7s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s14;/rC:5.9853,1.386,0;5.4499,.5347,0;5.5156,2.2695,0;4.4449,.5668,0;4.5148,2.3108,0;3.9805,1.4587,0;1.3131,.9519,0;4.0467,3.1945,0;3.0426,3.234,0;2.5083,2.3819,0;;-.3065,.9519,0;2.9782,1.4905,0;1.0014,0,0;.5007,1.5426,0;6.4849,1.3679,0;5.6846,.0932,0;5.7819,2.6926,0;4.1787,.1436,0;3.9788,3.6899,0;4.5226,3.3478,0;2.5795,3.4224,0;3.1482,3.7227,0;2.1134,2.0752,0;2.1375,2.7173,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;3.0482,.9954,0;.4999,2.0426,0;1.2948,-.4048,0;

Duplicates DB06764_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06764_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06764_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06764_s0_p7.sdf

Formula	C₁₃H₁₇N₂
MW	201.29
InChIKey	BYJAVTDNIXVSPW-WMKZVDRANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	32
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	2.0868
PSA	35.88
MR	70.8714
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	168.77924
PM7_Total_Energy_ev	-2192.47941
PM7_Electronic_Energy_ev	-15133.06837
PM7_Dipole_Debye	7.74844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.57
PM7_LUMO_Energy_ev	-4.162
PM7_COSMO_Area_square_ang	235.74
PM7_COSMO_Volue_cubic_ang	259.25
PM7_Electron_Affinity_ev	4.162
PM7_Ionization_Energy_ev	12.57
PM7_Energy_Gap_ev	8.408
PM7_Global_Hardness_ev	4.204
PM7_Global_Softness_ev	0.23786869647954328
PM7_Chemical_Potential_ev	-8.366
PM7_Electronigativity_ev	8.366
PM7_Back_Donation_Energy_ev	-1.051
PM7_Electrophilicity_ev	8.324209800190294
OPENEYE_Name	2-[(1~{R})-tetralin-1-yl]-4,5-dihydro-1~{H}-imidazol-3-ium
SMILES	c1ccc2c(c1)CCCC2C3=[NH+]CCN3
Canonical_SMILES	C1C[NH]=C(N1)[C@@H]1CCCc2c1cccc2
InChI	1/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)/p+1/fC13H17N2/h14-15H/q+1
InChI_3D	1S/C13H17N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12,14-15H,3,5,7-9H2/t12-/m1/s1
AuxInfo	1/1/N:1,2,9,3,8,4,10,11,12,5,6,13,7,14,15/E:(8,9)(14,15)/F:m/E:m/rA:32cCCCCCCCCCCCCCN+NHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5;s8;s9;;s11;s6s7s10;d7s11;s7s12;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s14;/rC:5.9853,1.386,0;5.4499,.5347,0;5.5156,2.2695,0;4.4449,.5668,0;4.5148,2.3108,0;3.9805,1.4587,0;1.3131,.9519,0;4.0467,3.1945,0;3.0426,3.234,0;2.5083,2.3819,0;;-.3065,.9519,0;2.9782,1.4905,0;1.0014,0,0;.5007,1.5426,0;6.4849,1.3679,0;5.6846,.0932,0;5.7819,2.6926,0;4.1787,.1436,0;3.9788,3.6899,0;4.5226,3.3478,0;2.5795,3.4224,0;3.1482,3.7227,0;2.1134,2.0752,0;2.1375,2.7173,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;3.0482,.9954,0;.4999,2.0426,0;1.2948,-.4048,0;
Duplicates	DB06764_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06764_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06764_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06764_s0_p7.sdf