CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11481 (9223)

Formula C₁₄H₁₆N₂

MW 212.29

InChIKey HSWPZIDYAHLZDD-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 2

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 2.48

logP 2.8563

PSA 28.68

MR 65.1967

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.60021

PM7_Total_Energy_ev -2307.61475

PM7_Electronic_Energy_ev -15926.17617

PM7_Dipole_Debye 5.03934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.243

PM7_LUMO_Energy_ev 0.312

PM7_COSMO_Area_square_ang 242.02

PM7_COSMO_Volue_cubic_ang 273.53

PM7_Electron_Affinity_ev -0.312

PM7_Ionization_Energy_ev 9.243

PM7_Energy_Gap_ev 9.555

PM7_Global_Hardness_ev 4.7775

PM7_Global_Softness_ev 0.20931449502878074

PM7_Chemical_Potential_ev -4.4655

PM7_Electronigativity_ev 4.4655

PM7_Back_Donation_Energy_ev -1.194375

PM7_Electrophilicity_ev 2.0869377551020407

OPENEYE_Name 5-(2-ethylindan-2-yl)-1~{H}-imidazole

SMILES c1ccc2c(c1)CC(C2)(c3cnc[nH]3)CC

Canonical_SMILES CCC1(Cc2c(C1)cccc2)c1cnc[nH]1

InChI 1/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16)/f/h16H

InChI_3D 1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16)

AuxInfo 1/1/N:13,14,1,2,3,4,10,11,5,6,7,8,9,12,15,16/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s7;s8;s9s10s11;;s12s13;s5d6;s6s9;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;/rC:-2.4654,4.3576,0;-3.3363,3.8544,0;-1.5914,3.8601,0;-3.3332,2.8537,0;;1.3131,.9519,0;-1.5969,2.8544,0;-2.469,2.3506,0;-.3065,.9519,0;-.8485,2.1807,0;-2.2593,1.3655,0;-1.2577,1.2606,0;-1.8285,-1.4295,0;-1.6209,-.4513,0;1.0014,0,0;.5007,1.5426,0;-2.467,4.8576,0;-3.7697,4.1037,0;-1.1584,4.1102,0;-3.7662,2.6039,0;-.2944,-.4041,0;1.7888,1.1058,0;-.5547,2.5852,0;-.4154,1.9308,0;-2.2592,.8655,0;-2.7566,1.3131,0;-1.3394,-1.5333,0;-2.3176,-1.3258,0;-1.9323,-1.9187,0;-1.1318,-.5551,0;-2.11,-.3475,0;.4999,2.0426,0;

Duplicates DB11481

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11481.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11481.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11481.sdf

Formula	C₁₄H₁₆N₂
MW	212.29
InChIKey	HSWPZIDYAHLZDD-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	2
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	2.48
logP	2.8563
PSA	28.68
MR	65.1967
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.60021
PM7_Total_Energy_ev	-2307.61475
PM7_Electronic_Energy_ev	-15926.17617
PM7_Dipole_Debye	5.03934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.243
PM7_LUMO_Energy_ev	0.312
PM7_COSMO_Area_square_ang	242.02
PM7_COSMO_Volue_cubic_ang	273.53
PM7_Electron_Affinity_ev	-0.312
PM7_Ionization_Energy_ev	9.243
PM7_Energy_Gap_ev	9.555
PM7_Global_Hardness_ev	4.7775
PM7_Global_Softness_ev	0.20931449502878074
PM7_Chemical_Potential_ev	-4.4655
PM7_Electronigativity_ev	4.4655
PM7_Back_Donation_Energy_ev	-1.194375
PM7_Electrophilicity_ev	2.0869377551020407
OPENEYE_Name	5-(2-ethylindan-2-yl)-1~{H}-imidazole
SMILES	c1ccc2c(c1)CC(C2)(c3cnc[nH]3)CC
Canonical_SMILES	CCC1(Cc2c(C1)cccc2)c1cnc[nH]1
InChI	1/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16)/f/h16H
InChI_3D	1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16)
AuxInfo	1/1/N:13,14,1,2,3,4,10,11,5,6,7,8,9,12,15,16/E:(3,4)(5,6)(7,8)(11,12)/F:m/E:m/rA:32nCCCCCCCCCCCCCCNNHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d4s7;d5;s7;s8;s9s10s11;;s12s13;s5d6;s6s9;s1;s2;s3;s4;s5;s6;s10;s10;s11;s11;s13;s13;s13;s14;s14;s16;/rC:-2.4654,4.3576,0;-3.3363,3.8544,0;-1.5914,3.8601,0;-3.3332,2.8537,0;;1.3131,.9519,0;-1.5969,2.8544,0;-2.469,2.3506,0;-.3065,.9519,0;-.8485,2.1807,0;-2.2593,1.3655,0;-1.2577,1.2606,0;-1.8285,-1.4295,0;-1.6209,-.4513,0;1.0014,0,0;.5007,1.5426,0;-2.467,4.8576,0;-3.7697,4.1037,0;-1.1584,4.1102,0;-3.7662,2.6039,0;-.2944,-.4041,0;1.7888,1.1058,0;-.5547,2.5852,0;-.4154,1.9308,0;-2.2592,.8655,0;-2.7566,1.3131,0;-1.3394,-1.5333,0;-2.3176,-1.3258,0;-1.9323,-1.9187,0;-1.1318,-.5551,0;-2.11,-.3475,0;.4999,2.0426,0;
Duplicates	DB11481
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11481.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11481.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11481.sdf