CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11556 (9287)

Formula C₁₂H₁₄N₂

MW 186.26

InChIKey RHDJRPPFURBGLQ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 2.6173

PSA 28.68

MR 57.9727

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.33092

PM7_Total_Energy_ev -2035.05665

PM7_Electronic_Energy_ev -12615.98364

PM7_Dipole_Debye 4.80465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.259

PM7_LUMO_Energy_ev 0.238

PM7_COSMO_Area_square_ang 226.75

PM7_COSMO_Volue_cubic_ang 245.3

PM7_Electron_Affinity_ev -0.238

PM7_Ionization_Energy_ev 9.259

PM7_Energy_Gap_ev 9.497

PM7_Global_Hardness_ev 4.7485

PM7_Global_Softness_ev 0.21059281878487943

PM7_Chemical_Potential_ev -4.5105

PM7_Electronigativity_ev 4.5105

PM7_Back_Donation_Energy_ev -1.187125

PM7_Electrophilicity_ev 2.1422144098136253

OPENEYE_Name 5-[(2,3-dimethylphenyl)methyl]-1~{H}-imidazole

SMILES c1cc(c(c(c1)Cc2cnc[nH]2)C)C

Canonical_SMILES Cc1cccc(c1C)Cc1cnc[nH]1

InChI 1/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)/f/h14H

InChI_3D 1S/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)

AuxInfo 1/1/N:10,11,1,2,3,12,4,5,6,8,7,9,13,14/F:m/rA:28nCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d6s7;d4;s6;s8;s7s9;s4d5;s5s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s14;/rC:-3.9048,1.2027,0;-4.1188,2.1796,0;-2.9536,.8941,0;;1.3131,.9519,0;-3.3741,2.8547,0;-2.2089,1.5692,0;-2.4153,2.5529,0;-.3065,.9519,0;-3.5881,3.8315,0;-1.6744,3.2245,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-4.2753,.8669,0;-4.5951,2.3318,0;-2.8487,.4052,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.0766,3.7245,0;-3.0997,3.9385,0;-3.6952,4.3199,0;-2.0102,3.595,0;-1.3386,2.8541,0;-1.3039,3.5603,0;-1.1034,1.7361,0;-1.412,.785,0;.4999,2.0426,0;

Duplicates DB11556

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11556.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11556.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11556.sdf

Formula	C₁₂H₁₄N₂
MW	186.26
InChIKey	RHDJRPPFURBGLQ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	2.6173
PSA	28.68
MR	57.9727
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.33092
PM7_Total_Energy_ev	-2035.05665
PM7_Electronic_Energy_ev	-12615.98364
PM7_Dipole_Debye	4.80465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.259
PM7_LUMO_Energy_ev	0.238
PM7_COSMO_Area_square_ang	226.75
PM7_COSMO_Volue_cubic_ang	245.3
PM7_Electron_Affinity_ev	-0.238
PM7_Ionization_Energy_ev	9.259
PM7_Energy_Gap_ev	9.497
PM7_Global_Hardness_ev	4.7485
PM7_Global_Softness_ev	0.21059281878487943
PM7_Chemical_Potential_ev	-4.5105
PM7_Electronigativity_ev	4.5105
PM7_Back_Donation_Energy_ev	-1.187125
PM7_Electrophilicity_ev	2.1422144098136253
OPENEYE_Name	5-[(2,3-dimethylphenyl)methyl]-1~{H}-imidazole
SMILES	c1cc(c(c(c1)Cc2cnc[nH]2)C)C
Canonical_SMILES	Cc1cccc(c1C)Cc1cnc[nH]1
InChI	1/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)/f/h14H
InChI_3D	1S/C12H14N2/c1-9-4-3-5-11(10(9)2)6-12-7-13-8-14-12/h3-5,7-8H,6H2,1-2H3,(H,13,14)
AuxInfo	1/1/N:10,11,1,2,3,12,4,5,6,8,7,9,13,14/F:m/rA:28nCCCCCCCCCCCCNNHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d6s7;d4;s6;s8;s7s9;s4d5;s5s9;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s14;/rC:-3.9048,1.2027,0;-4.1188,2.1796,0;-2.9536,.8941,0;;1.3131,.9519,0;-3.3741,2.8547,0;-2.2089,1.5692,0;-2.4153,2.5529,0;-.3065,.9519,0;-3.5881,3.8315,0;-1.6744,3.2245,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-4.2753,.8669,0;-4.5951,2.3318,0;-2.8487,.4052,0;-.2944,-.4041,0;1.7888,1.1058,0;-4.0766,3.7245,0;-3.0997,3.9385,0;-3.6952,4.3199,0;-2.0102,3.595,0;-1.3386,2.8541,0;-1.3039,3.5603,0;-1.1034,1.7361,0;-1.412,.785,0;.4999,2.0426,0;
Duplicates	DB11556
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11556.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11556.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011500-0000011749/DB11556.sdf