CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06764_s0_p0 (6090)

Formula C₁₃H₁₆N₂

MW 200.28

InChIKey BYJAVTDNIXVSPW-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 0

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 1.8726

PSA 24.39

MR 69.9087

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.88082

PM7_Total_Energy_ev -2184.76064

PM7_Electronic_Energy_ev -14697.82088

PM7_Dipole_Debye 3.07589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.612

PM7_LUMO_Energy_ev 0.336

PM7_COSMO_Area_square_ang 234.09

PM7_COSMO_Volue_cubic_ang 255.31

PM7_Electron_Affinity_ev -0.336

PM7_Ionization_Energy_ev 8.612

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -4.138

PM7_Electronigativity_ev 4.138

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 1.9136168976307555

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

SMILES c1ccc2c(c1)CCCC2C3=NCCN3

Canonical_SMILES C1CN=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)/f/h14H

InChI_3D 1S/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)/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:1,2,9,3,8,4,10,12,11,5,6,13,7,15,14/rA:31cCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/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;/rC:5.3545,3.3362,0;4.4219,3.7127,0;5.4911,2.345,0;3.6261,3.0981,0;4.7041,1.7254,0;3.772,2.1032,0;1.3131,.9519,0;4.8422,.735,0;4.0514,.115,0;3.1194,.4927,0;;-.3065,.9519,0;2.9782,1.4905,0;1.0014,0,0;.5007,1.5426,0;5.7489,3.6435,0;4.3537,4.2081,0;5.9548,2.158,0;3.1625,3.2853,0;5.0773,.2937,0;5.3177,.8894,0;3.7864,-.309,0;4.4233,-.2193,0;2.6197,.51,0;3.0152,.0037,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.745,1.9328,0;.4999,2.0426,0;

Duplicates DB06764_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06764_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06764_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06764_s0_p0.sdf

Formula	C₁₃H₁₆N₂
MW	200.28
InChIKey	BYJAVTDNIXVSPW-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	0
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	1.8726
PSA	24.39
MR	69.9087
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.88082
PM7_Total_Energy_ev	-2184.76064
PM7_Electronic_Energy_ev	-14697.82088
PM7_Dipole_Debye	3.07589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.612
PM7_LUMO_Energy_ev	0.336
PM7_COSMO_Area_square_ang	234.09
PM7_COSMO_Volue_cubic_ang	255.31
PM7_Electron_Affinity_ev	-0.336
PM7_Ionization_Energy_ev	8.612
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-4.138
PM7_Electronigativity_ev	4.138
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	1.9136168976307555
OPENEYE_Name	2-[(1~{R})-tetralin-1-yl]-4,5-dihydro-1~{H}-imidazole
SMILES	c1ccc2c(c1)CCCC2C3=NCCN3
Canonical_SMILES	C1CN=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)/f/h14H
InChI_3D	1S/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)/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:1,2,9,3,8,4,10,12,11,5,6,13,7,15,14/rA:31cCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/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;/rC:5.3545,3.3362,0;4.4219,3.7127,0;5.4911,2.345,0;3.6261,3.0981,0;4.7041,1.7254,0;3.772,2.1032,0;1.3131,.9519,0;4.8422,.735,0;4.0514,.115,0;3.1194,.4927,0;;-.3065,.9519,0;2.9782,1.4905,0;1.0014,0,0;.5007,1.5426,0;5.7489,3.6435,0;4.3537,4.2081,0;5.9548,2.158,0;3.1625,3.2853,0;5.0773,.2937,0;5.3177,.8894,0;3.7864,-.309,0;4.4233,-.2193,0;2.6197,.51,0;3.0152,.0037,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;2.745,1.9328,0;.4999,2.0426,0;
Duplicates	DB06764_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06764_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06764_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06764_s0_p0.sdf