CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06694_p0 (6008)

Formula C₁₆H₂₄N₂

MW 244.38

InChIKey HUCJFAOMUPXHDK-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

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 3.11

logP 2.9095

PSA 24.39

MR 86.6447

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.71447

PM7_Total_Energy_ev -2662.14723

PM7_Electronic_Energy_ev -20297.13617

PM7_Dipole_Debye 4.01578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.565

PM7_LUMO_Energy_ev 0.259

PM7_COSMO_Area_square_ang 296.35

PM7_COSMO_Volue_cubic_ang 339.78

PM7_Electron_Affinity_ev -0.259

PM7_Ionization_Energy_ev 8.565

PM7_Energy_Gap_ev 8.824

PM7_Global_Hardness_ev 4.412

PM7_Global_Softness_ev 0.22665457842248413

PM7_Chemical_Potential_ev -4.153

PM7_Electronigativity_ev 4.153

PM7_Back_Donation_Energy_ev -1.103

PM7_Electrophilicity_ev 1.9546021078875793

OPENEYE_Name 2-[(4-~{tert}-butyl-2,6-dimethyl-phenyl)methyl]-4,5-dihydro-1~{H}-imidazole

SMILES c1c(cc(c(c1C)CC2=NCCN2)C)C(C)(C)C

Canonical_SMILES Cc1cc(cc(c1CC1=NCCN1)C)C(C)(C)C

InChI 1/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)

AuxInfo 1/1/N:10,11,12,13,14,8,9,1,2,15,4,5,3,6,7,16,17,18/E:(1,2)(3,4,5)(6,7)(8,9)(11,12)(17,18)/F:10,11,12,13,14,9,8,1,2,15,4,5,3,6,7,16,18,17/E:(1,2)(3,4,5)(8,9)(11,12)/rA:42nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s8;s4;s5;;;;s6s7;s3s12s13s14;d7s8;s7s9;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;/rC:4.9225,1.2076,0;4.3885,2.8584,0;5.1289,2.1861,0;3.9661,.8983,0;3.4321,2.5491,0;3.216,1.5674,0;1.3131,.9519,0;;-.3065,.9519,0;3.7597,-.0802,0;2.6918,3.2214,0;5.7726,3.4453,0;6.3881,1.5424,0;7.0318,2.8016,0;2.2646,1.2597,0;6.0803,2.4939,0;1.0014,0,0;.5007,1.5426,0;5.2941,.8731,0;4.4938,3.3472,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.249,-.1834,0;3.6566,-.5695,0;3.2705,.0229,0;3.028,3.5915,0;2.3557,2.8512,0;2.3217,3.5575,0;5.2968,3.2915,0;6.2483,3.5992,0;5.6187,3.9211,0;6.8638,1.6963,0;5.9123,1.3885,0;6.542,1.0667,0;6.8779,3.2774,0;7.1857,2.3259,0;7.5075,2.9555,0;2.4184,.7839,0;2.1107,1.7354,0;.4999,2.0426,0;

Duplicates DB06694_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06694_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06694_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06694_p0.sdf

Formula	C₁₆H₂₄N₂
MW	244.38
InChIKey	HUCJFAOMUPXHDK-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
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	3.11
logP	2.9095
PSA	24.39
MR	86.6447
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.71447
PM7_Total_Energy_ev	-2662.14723
PM7_Electronic_Energy_ev	-20297.13617
PM7_Dipole_Debye	4.01578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.565
PM7_LUMO_Energy_ev	0.259
PM7_COSMO_Area_square_ang	296.35
PM7_COSMO_Volue_cubic_ang	339.78
PM7_Electron_Affinity_ev	-0.259
PM7_Ionization_Energy_ev	8.565
PM7_Energy_Gap_ev	8.824
PM7_Global_Hardness_ev	4.412
PM7_Global_Softness_ev	0.22665457842248413
PM7_Chemical_Potential_ev	-4.153
PM7_Electronigativity_ev	4.153
PM7_Back_Donation_Energy_ev	-1.103
PM7_Electrophilicity_ev	1.9546021078875793
OPENEYE_Name	2-[(4-~{tert}-butyl-2,6-dimethyl-phenyl)methyl]-4,5-dihydro-1~{H}-imidazole
SMILES	c1c(cc(c(c1C)CC2=NCCN2)C)C(C)(C)C
Canonical_SMILES	Cc1cc(cc(c1CC1=NCCN1)C)C(C)(C)C
InChI	1/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H24N2/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15/h8-9H,6-7,10H2,1-5H3,(H,17,18)
AuxInfo	1/1/N:10,11,12,13,14,8,9,1,2,15,4,5,3,6,7,16,17,18/E:(1,2)(3,4,5)(6,7)(8,9)(11,12)(17,18)/F:10,11,12,13,14,9,8,1,2,15,4,5,3,6,7,16,18,17/E:(1,2)(3,4,5)(8,9)(11,12)/rA:42nCCCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;s8;s4;s5;;;;s6s7;s3s12s13s14;d7s8;s7s9;s1;s2;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s18;/rC:4.9225,1.2076,0;4.3885,2.8584,0;5.1289,2.1861,0;3.9661,.8983,0;3.4321,2.5491,0;3.216,1.5674,0;1.3131,.9519,0;;-.3065,.9519,0;3.7597,-.0802,0;2.6918,3.2214,0;5.7726,3.4453,0;6.3881,1.5424,0;7.0318,2.8016,0;2.2646,1.2597,0;6.0803,2.4939,0;1.0014,0,0;.5007,1.5426,0;5.2941,.8731,0;4.4938,3.3472,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.249,-.1834,0;3.6566,-.5695,0;3.2705,.0229,0;3.028,3.5915,0;2.3557,2.8512,0;2.3217,3.5575,0;5.2968,3.2915,0;6.2483,3.5992,0;5.6187,3.9211,0;6.8638,1.6963,0;5.9123,1.3885,0;6.542,1.0667,0;6.8779,3.2774,0;7.1857,2.3259,0;7.5075,2.9555,0;2.4184,.7839,0;2.1107,1.7354,0;.4999,2.0426,0;
Duplicates	DB06694_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06694_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06694_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006500-0000006749/DB06694_p0.sdf