CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112027_m2_s0_p7 (13148)

Formula C₁₆H₂₂N₂O₂

MW 274.36

InChIKey YVULHZJPCBTOIJ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.2548

PSA 58.14

MR 79.7295

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.69393

PM7_Total_Energy_ev -3224.9185

PM7_Electronic_Energy_ev -21907.83972

PM7_Dipole_Debye 5.94095

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.948

PM7_LUMO_Energy_ev 0.135

PM7_COSMO_Area_square_ang 333.47

PM7_COSMO_Volue_cubic_ang 356.6

PM7_Electron_Affinity_ev -0.135

PM7_Ionization_Energy_ev 8.948

PM7_Energy_Gap_ev 9.083

PM7_Global_Hardness_ev 4.5415

PM7_Global_Softness_ev 0.2201915666629968

PM7_Chemical_Potential_ev -4.4065

PM7_Electronigativity_ev 4.4065

PM7_Back_Donation_Energy_ev -1.135375

PM7_Electrophilicity_ev 2.1377564956512165

OPENEYE_Name (1~{R})-1-[4-[3-(1~{H}-imidazol-5-yl)propoxy]phenyl]butan-1-ol

SMILES c1cc(ccc1C(CCC)O)OCCCc2cnc[nH]2

Canonical_SMILES CCC[C@H](c1ccc(cc1)OCCCc1[nH]cnc1)O

InChI 1/C16H22N2O2/c1-2-4-16(19)13-6-8-15(9-7-13)20-10-3-5-14-11-17-12-18-14/h6-9,11-12,16,19H,2-5,10H2,1H3,(H,17,18)/f/h18H

InChI_3D 1S/C16H22N2O2/c1-2-4-16(19)13-6-8-15(9-7-13)20-10-3-5-14-11-17-12-18-14/h6-9,11-12,16,19H,2-5,10H2,1H3,(H,17,18)/t16-/m1/s1

AuxInfo 1/1/N:10,12,13,14,11,1,2,3,4,15,5,6,7,9,8,16,18,17,19,20/E:(6,7)(8,9)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;s9;s10;s11;s12;s13;s7s14;s6s9;s5d6;s16;s8s15;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s17;/rC:-5.3973,-.1401,0;-6.5587,1.1488,0;-4.6505,.5328,0;-5.812,1.8217,0;;1.3131,.9519,0;-6.3476,.1713,0;-4.8541,1.5171,0;-.3065,.9519,0;-9.3191,-2.5064,0;-1.2577,1.2606,0;-8.5762,-1.837,0;-2.2089,1.5692,0;-7.8334,-1.1675,0;-3.16,1.8779,0;-7.0905,-.4981,0;.5007,1.5426,0;1.0014,0,0;-7.7599,.2448,0;-4.1112,2.1865,0;-5.2938,-.6293,0;-7.0345,1.3024,0;-4.1754,.377,0;-5.9176,2.3104,0;-.2944,-.4041,0;1.7888,1.1058,0;-9.6538,-2.1349,0;-8.9844,-2.8778,0;-9.6906,-2.8411,0;-1.1034,1.7361,0;-1.412,.785,0;-8.2415,-2.2084,0;-8.911,-1.4655,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-7.4987,-1.539,0;-8.1681,-.7961,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-6.7558,-.8696,0;-8.2489,.1406,0;.4999,2.0426,0;

Duplicates CHEMBL112027_m2_s0_p7;CHEMBL1180035_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112027_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112027_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112027_m2_s0_p7.sdf

Formula	C₁₆H₂₂N₂O₂
MW	274.36
InChIKey	YVULHZJPCBTOIJ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.2548
PSA	58.14
MR	79.7295
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.69393
PM7_Total_Energy_ev	-3224.9185
PM7_Electronic_Energy_ev	-21907.83972
PM7_Dipole_Debye	5.94095
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.948
PM7_LUMO_Energy_ev	0.135
PM7_COSMO_Area_square_ang	333.47
PM7_COSMO_Volue_cubic_ang	356.6
PM7_Electron_Affinity_ev	-0.135
PM7_Ionization_Energy_ev	8.948
PM7_Energy_Gap_ev	9.083
PM7_Global_Hardness_ev	4.5415
PM7_Global_Softness_ev	0.2201915666629968
PM7_Chemical_Potential_ev	-4.4065
PM7_Electronigativity_ev	4.4065
PM7_Back_Donation_Energy_ev	-1.135375
PM7_Electrophilicity_ev	2.1377564956512165
OPENEYE_Name	(1~{R})-1-[4-[3-(1~{H}-imidazol-5-yl)propoxy]phenyl]butan-1-ol
SMILES	c1cc(ccc1C(CCC)O)OCCCc2cnc[nH]2
Canonical_SMILES	CCC[C@H](c1ccc(cc1)OCCCc1[nH]cnc1)O
InChI	1/C16H22N2O2/c1-2-4-16(19)13-6-8-15(9-7-13)20-10-3-5-14-11-17-12-18-14/h6-9,11-12,16,19H,2-5,10H2,1H3,(H,17,18)/f/h18H
InChI_3D	1S/C16H22N2O2/c1-2-4-16(19)13-6-8-15(9-7-13)20-10-3-5-14-11-17-12-18-14/h6-9,11-12,16,19H,2-5,10H2,1H3,(H,17,18)/t16-/m1/s1
AuxInfo	1/1/N:10,12,13,14,11,1,2,3,4,15,5,6,7,9,8,16,18,17,19,20/E:(6,7)(8,9)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNOOHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;;s9;s10;s11;s12;s13;s7s14;s6s9;s5d6;s16;s8s15;s1;s2;s3;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;s17;/rC:-5.3973,-.1401,0;-6.5587,1.1488,0;-4.6505,.5328,0;-5.812,1.8217,0;;1.3131,.9519,0;-6.3476,.1713,0;-4.8541,1.5171,0;-.3065,.9519,0;-9.3191,-2.5064,0;-1.2577,1.2606,0;-8.5762,-1.837,0;-2.2089,1.5692,0;-7.8334,-1.1675,0;-3.16,1.8779,0;-7.0905,-.4981,0;.5007,1.5426,0;1.0014,0,0;-7.7599,.2448,0;-4.1112,2.1865,0;-5.2938,-.6293,0;-7.0345,1.3024,0;-4.1754,.377,0;-5.9176,2.3104,0;-.2944,-.4041,0;1.7888,1.1058,0;-9.6538,-2.1349,0;-8.9844,-2.8778,0;-9.6906,-2.8411,0;-1.1034,1.7361,0;-1.412,.785,0;-8.2415,-2.2084,0;-8.911,-1.4655,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-7.4987,-1.539,0;-8.1681,-.7961,0;-3.0057,2.3534,0;-3.3144,1.4023,0;-6.7558,-.8696,0;-8.2489,.1406,0;.4999,2.0426,0;
Duplicates	CHEMBL112027_m2_s0_p7;CHEMBL1180035_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112027_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112027_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112027_m2_s0_p7.sdf