CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110414_t0 (11261)

Formula C₁₃H₁₆N₂O

MW 216.28

InChIKey CHCJLJUAXBICQQ-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.18

logP 2.7297

PSA 37.91

MR 64.1467

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 3.71116

PM7_Total_Energy_ev -2479.90905

PM7_Electronic_Energy_ev -15062.2172

PM7_Dipole_Debye 4.02992

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.855

PM7_LUMO_Energy_ev 0.345

PM7_COSMO_Area_square_ang 270.34

PM7_COSMO_Volue_cubic_ang 276.21

PM7_Electron_Affinity_ev -0.345

PM7_Ionization_Energy_ev 8.855

PM7_Energy_Gap_ev 9.2

PM7_Global_Hardness_ev 4.6

PM7_Global_Softness_ev 0.21739130434782608

PM7_Chemical_Potential_ev -4.255

PM7_Electronigativity_ev 4.255

PM7_Back_Donation_Energy_ev -1.15

PM7_Electrophilicity_ev 1.9679375

OPENEYE_Name 4-[3-(3-methylphenoxy)propyl]-1~{H}-imidazole

SMILES c1cc(cc(c1)OCCCc2c[nH]cn2)C

Canonical_SMILES Cc1cccc(c1)OCCCc1c[nH]cn1

InChI 1/C13H16N2O/c1-11-4-2-6-13(8-11)16-7-3-5-12-9-14-10-15-12/h2,4,6,8-10H,3,5,7H2,1H3,(H,14,15)/f/h14H

InChI_3D 1S/C13H16N2O/c1-11-4-2-6-13(8-11)16-7-3-5-12-9-14-10-15-12/h2,4,6,8-10H,3,5,7H2,1H3,(H,14,15)

AuxInfo 1/1/N:10,1,12,2,11,3,13,4,5,6,7,9,8,15,14,16/F:m/rA:32nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5;s7;s9;s11;s12;d6s9;s5s6;s8s13;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:-4.6395,-4.7815,0;-5.0424,-3.8662,0;-3.64,-4.8879,0;-3.4563,-3.1626,0;;1.6196,0,0;-4.4559,-3.0562,0;-3.0433,-4.079,0;.3065,-.9519,0;-4.8627,-2.1427,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;1.3079,-.9519,0;.8072,.5907,0;-2.0489,-4.1848,0;-4.9346,-5.1852,0;-5.5396,-3.8133,0;-3.4386,-5.3455,0;-3.1631,-2.7576,0;-.4756,.1543,0;2.0953,.1539,0;-4.406,-1.9393,0;-5.3195,-2.3462,0;-5.0662,-1.686,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;.8064,1.0907,0;

Duplicates CHEMBL110414_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110414_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110414_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110414_t0.sdf

Formula	C₁₃H₁₆N₂O
MW	216.28
InChIKey	CHCJLJUAXBICQQ-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.18
logP	2.7297
PSA	37.91
MR	64.1467
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	3.71116
PM7_Total_Energy_ev	-2479.90905
PM7_Electronic_Energy_ev	-15062.2172
PM7_Dipole_Debye	4.02992
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.855
PM7_LUMO_Energy_ev	0.345
PM7_COSMO_Area_square_ang	270.34
PM7_COSMO_Volue_cubic_ang	276.21
PM7_Electron_Affinity_ev	-0.345
PM7_Ionization_Energy_ev	8.855
PM7_Energy_Gap_ev	9.2
PM7_Global_Hardness_ev	4.6
PM7_Global_Softness_ev	0.21739130434782608
PM7_Chemical_Potential_ev	-4.255
PM7_Electronigativity_ev	4.255
PM7_Back_Donation_Energy_ev	-1.15
PM7_Electrophilicity_ev	1.9679375
OPENEYE_Name	4-[3-(3-methylphenoxy)propyl]-1~{H}-imidazole
SMILES	c1cc(cc(c1)OCCCc2c[nH]cn2)C
Canonical_SMILES	Cc1cccc(c1)OCCCc1c[nH]cn1
InChI	1/C13H16N2O/c1-11-4-2-6-13(8-11)16-7-3-5-12-9-14-10-15-12/h2,4,6,8-10H,3,5,7H2,1H3,(H,14,15)/f/h14H
InChI_3D	1S/C13H16N2O/c1-11-4-2-6-13(8-11)16-7-3-5-12-9-14-10-15-12/h2,4,6,8-10H,3,5,7H2,1H3,(H,14,15)
AuxInfo	1/1/N:10,1,12,2,11,3,13,4,5,6,7,9,8,15,14,16/F:m/rA:32nCCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d5;s7;s9;s11;s12;d6s9;s5s6;s8s13;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s15;/rC:-4.6395,-4.7815,0;-5.0424,-3.8662,0;-3.64,-4.8879,0;-3.4563,-3.1626,0;;1.6196,0,0;-4.4559,-3.0562,0;-3.0433,-4.079,0;.3065,-.9519,0;-4.8627,-2.1427,0;-.2824,-1.7601,0;-.8712,-2.5684,0;-1.4601,-3.3766,0;1.3079,-.9519,0;.8072,.5907,0;-2.0489,-4.1848,0;-4.9346,-5.1852,0;-5.5396,-3.8133,0;-3.4386,-5.3455,0;-3.1631,-2.7576,0;-.4756,.1543,0;2.0953,.1539,0;-4.406,-1.9393,0;-5.3195,-2.3462,0;-5.0662,-1.686,0;.1218,-2.0546,0;-.6865,-1.4657,0;-.4671,-2.8628,0;-1.2753,-2.2739,0;-1.056,-3.671,0;-1.8642,-3.0822,0;.8064,1.0907,0;
Duplicates	CHEMBL110414_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110414_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110414_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110414_t0.sdf