CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110098_t1 (10890)

Formula C₁₂H₂₂N₂O

MW 210.32

InChIKey XKVNWOVCWRDXSL-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 2.7951

PSA 37.91

MR 62.8347

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.93588

PM7_Total_Energy_ev -2438.80824

PM7_Electronic_Energy_ev -15429.98305

PM7_Dipole_Debye 5.34613

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.383

PM7_LUMO_Energy_ev 0.725

PM7_COSMO_Area_square_ang 281.78

PM7_COSMO_Volue_cubic_ang 296.66

PM7_Electron_Affinity_ev -0.725

PM7_Ionization_Energy_ev 9.383

PM7_Energy_Gap_ev 10.108

PM7_Global_Hardness_ev 5.054

PM7_Global_Softness_ev 0.19786307874950534

PM7_Chemical_Potential_ev -4.329

PM7_Electronigativity_ev 4.329

PM7_Back_Donation_Energy_ev -1.2635

PM7_Electrophilicity_ev 1.8540008903838543

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

SMILES c1c([nH]cn1)CCCOCCC(C)(C)C

Canonical_SMILES CC(CCOCCCc1cnc[nH]1)(C)C

InChI 1/C12H22N2O/c1-12(2,3)6-8-15-7-4-5-11-9-13-10-14-11/h9-10H,4-8H2,1-3H3,(H,13,14)/f/h14H

InChI_3D 1S/C12H22N2O/c1-12(2,3)6-8-15-7-4-5-11-9-13-10-14-11/h9-10H,4-8H2,1-3H3,(H,13,14)

AuxInfo 1/1/N:4,5,6,8,7,9,10,11,1,2,3,12,14,13,15/E:(1,2,3)/F:m/E:m/rA:37nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s7;;s8;s9;s4s5s6s9;s2s3;s1d2;s10s11;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;1.3131,.9519,0;-.3065,.9519,0;-7.9159,3.4211,0;-6.6561,4.0636,0;-7.2734,2.1613,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-6.0136,2.8038,0;-3.16,1.8779,0;-5.0624,2.4952,0;-6.9647,3.1125,0;.5007,1.5426,0;1.0014,0,0;-4.1112,2.1865,0;-.2944,-.4041,0;1.7888,1.1058,0;-8.0702,2.9455,0;-7.7616,3.8967,0;-8.3915,3.5754,0;-7.1317,4.218,0;-6.1805,3.9093,0;-6.5018,4.5392,0;-6.7978,2.007,0;-7.749,2.3156,0;-7.4277,1.6857,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-6.1679,2.3282,0;-5.8592,3.2794,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-5.2167,2.0196,0;-4.9081,2.9707,0;.4999,2.0426,0;

Duplicates CHEMBL110098_t1;CHEMBL2145443_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110098_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110098_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110098_t1.sdf

Formula	C₁₂H₂₂N₂O
MW	210.32
InChIKey	XKVNWOVCWRDXSL-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	2.7951
PSA	37.91
MR	62.8347
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.93588
PM7_Total_Energy_ev	-2438.80824
PM7_Electronic_Energy_ev	-15429.98305
PM7_Dipole_Debye	5.34613
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.383
PM7_LUMO_Energy_ev	0.725
PM7_COSMO_Area_square_ang	281.78
PM7_COSMO_Volue_cubic_ang	296.66
PM7_Electron_Affinity_ev	-0.725
PM7_Ionization_Energy_ev	9.383
PM7_Energy_Gap_ev	10.108
PM7_Global_Hardness_ev	5.054
PM7_Global_Softness_ev	0.19786307874950534
PM7_Chemical_Potential_ev	-4.329
PM7_Electronigativity_ev	4.329
PM7_Back_Donation_Energy_ev	-1.2635
PM7_Electrophilicity_ev	1.8540008903838543
OPENEYE_Name	5-[3-(3,3-dimethylbutoxy)propyl]-1~{H}-imidazole
SMILES	c1c([nH]cn1)CCCOCCC(C)(C)C
Canonical_SMILES	CC(CCOCCCc1cnc[nH]1)(C)C
InChI	1/C12H22N2O/c1-12(2,3)6-8-15-7-4-5-11-9-13-10-14-11/h9-10H,4-8H2,1-3H3,(H,13,14)/f/h14H
InChI_3D	1S/C12H22N2O/c1-12(2,3)6-8-15-7-4-5-11-9-13-10-14-11/h9-10H,4-8H2,1-3H3,(H,13,14)
AuxInfo	1/1/N:4,5,6,8,7,9,10,11,1,2,3,12,14,13,15/E:(1,2,3)/F:m/E:m/rA:37nCCCCCCCCCCCCNNOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;;;;s3;s7;;s8;s9;s4s5s6s9;s2s3;s1d2;s10s11;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:;1.3131,.9519,0;-.3065,.9519,0;-7.9159,3.4211,0;-6.6561,4.0636,0;-7.2734,2.1613,0;-1.2577,1.2606,0;-2.2089,1.5692,0;-6.0136,2.8038,0;-3.16,1.8779,0;-5.0624,2.4952,0;-6.9647,3.1125,0;.5007,1.5426,0;1.0014,0,0;-4.1112,2.1865,0;-.2944,-.4041,0;1.7888,1.1058,0;-8.0702,2.9455,0;-7.7616,3.8967,0;-8.3915,3.5754,0;-7.1317,4.218,0;-6.1805,3.9093,0;-6.5018,4.5392,0;-6.7978,2.007,0;-7.749,2.3156,0;-7.4277,1.6857,0;-1.412,.785,0;-1.1034,1.7361,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-6.1679,2.3282,0;-5.8592,3.2794,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-5.2167,2.0196,0;-4.9081,2.9707,0;.4999,2.0426,0;
Duplicates	CHEMBL110098_t1;CHEMBL2145443_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110098_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110098_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110098_t1.sdf