CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110414_t1 (11262)

Formula C₁₃H₁₆N₂O

MW 216.28

InChIKey CHCJLJUAXBICQQ-YAQRNVERNA-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 3.28516

PM7_Total_Energy_ev -2479.9257

PM7_Electronic_Energy_ev -15082.79463

PM7_Dipole_Debye 4.5281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.018

PM7_LUMO_Energy_ev 0.206

PM7_COSMO_Area_square_ang 270.85

PM7_COSMO_Volue_cubic_ang 278.88

PM7_Electron_Affinity_ev -0.206

PM7_Ionization_Energy_ev 9.018

PM7_Energy_Gap_ev 9.224

PM7_Global_Hardness_ev 4.612

PM7_Global_Softness_ev 0.2168256721595837

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -1.153

PM7_Electrophilicity_ev 2.104600607111882

OPENEYE_Name 5-[3-(3-methylphenoxy)propyl]-1~{H}-imidazole

SMILES c1cc(cc(c1)OCCCc2cnc[nH]2)C

Canonical_SMILES Cc1cccc(c1)OCCCc1cnc[nH]1

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/h15H

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;s6s9;s5d6;s8s13;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:-3.7861,4.825,0;-4.7382,5.1309,0;-3.5768,3.8418,0;-5.2737,3.4804,0;;1.3131,.9519,0;-5.4831,4.4636,0;-4.3195,3.1646,0;-.3065,.9519,0;-6.4338,4.7736,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;.5007,1.5426,0;1.0014,0,0;-4.1112,2.1865,0;-3.4152,5.1602,0;-4.8424,5.6199,0;-3.1007,3.6889,0;-5.6461,3.1468,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.5888,4.2983,0;-6.2788,5.249,0;-6.9092,4.9286,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;

Duplicates CHEMBL110414_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110414_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110414_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110414_t1.sdf

Formula	C₁₃H₁₆N₂O
MW	216.28
InChIKey	CHCJLJUAXBICQQ-YAQRNVERNA-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	3.28516
PM7_Total_Energy_ev	-2479.9257
PM7_Electronic_Energy_ev	-15082.79463
PM7_Dipole_Debye	4.5281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.018
PM7_LUMO_Energy_ev	0.206
PM7_COSMO_Area_square_ang	270.85
PM7_COSMO_Volue_cubic_ang	278.88
PM7_Electron_Affinity_ev	-0.206
PM7_Ionization_Energy_ev	9.018
PM7_Energy_Gap_ev	9.224
PM7_Global_Hardness_ev	4.612
PM7_Global_Softness_ev	0.2168256721595837
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-1.153
PM7_Electrophilicity_ev	2.104600607111882
OPENEYE_Name	5-[3-(3-methylphenoxy)propyl]-1~{H}-imidazole
SMILES	c1cc(cc(c1)OCCCc2cnc[nH]2)C
Canonical_SMILES	Cc1cccc(c1)OCCCc1cnc[nH]1
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/h15H
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;s6s9;s5d6;s8s13;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;/rC:-3.7861,4.825,0;-4.7382,5.1309,0;-3.5768,3.8418,0;-5.2737,3.4804,0;;1.3131,.9519,0;-5.4831,4.4636,0;-4.3195,3.1646,0;-.3065,.9519,0;-6.4338,4.7736,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-3.16,1.8779,0;.5007,1.5426,0;1.0014,0,0;-4.1112,2.1865,0;-3.4152,5.1602,0;-4.8424,5.6199,0;-3.1007,3.6889,0;-5.6461,3.1468,0;-.2944,-.4041,0;1.7888,1.1058,0;-6.5888,4.2983,0;-6.2788,5.249,0;-6.9092,4.9286,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-3.3144,1.4023,0;-3.0057,2.3534,0;.4999,2.0426,0;
Duplicates	CHEMBL110414_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110414_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110414_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110414_t1.sdf