CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112301_m2_t1 (13474)

Formula C₁₆H₂₁N₃O₂

MW 287.36

InChIKey IHBXUWBAUANWPO-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 4.0289

PSA 67.34

MR 83.3057

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.42018

PM7_Total_Energy_ev -3395.24271

PM7_Electronic_Energy_ev -23136.87704

PM7_Dipole_Debye 3.70481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 342.56

PM7_COSMO_Volue_cubic_ang 367.66

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 8.398

PM7_Global_Hardness_ev 4.199

PM7_Global_Softness_ev 0.23815194093831865

PM7_Chemical_Potential_ev -4.893

PM7_Electronigativity_ev 4.893

PM7_Back_Donation_Energy_ev -1.04975

PM7_Electrophilicity_ev 2.850851274112884

OPENEYE_Name 5-[3-[4-[(1~{S})-1-nitrosobutyl]phenoxy]propyl]-1~{H}-imidazole

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

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

InChI 1/C16H21N3O2/c1-2-4-16(19-20)13-6-8-15(9-7-13)21-10-3-5-14-11-17-12-18-14/h6-9,11-12,16H,2-5,10H2,1H3,(H,17,18)/f/h18H

InChI_3D 1S/C16H21N3O2/c1-2-4-16(19-20)13-6-8-15(9-7-13)21-10-3-5-14-11-17-12-18-14/h6-9,11-12,16H,2-5,10H2,1H3,(H,17,18)/t16-/m0/s1

AuxInfo 1/1/N:11,14,15,13,12,1,2,3,4,16,5,6,7,9,8,10,19,17,18,20,21/E:(6,7)(8,9)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;;s9;s10;s11s13;s12;s15;s6s9;s10;s5d6;d18;s8s16;s1;s2;s3;s4;s5;s6;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;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;-7.0905,-.4981,0;-9.3191,-2.5064,0;-1.2577,1.2606,0;-7.8334,-1.1675,0;-8.5763,-1.837,0;-2.2089,1.5692,0;-3.16,1.8779,0;.5007,1.5426,0;-6.4211,-1.241,0;1.0014,0,0;-6.7297,-2.1922,0;-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;-7.4252,-.1267,0;-8.9844,-2.8778,0;-9.6538,-2.1349,0;-9.6906,-2.8411,0;-1.412,.785,0;-1.1034,1.7361,0;-7.4987,-1.539,0;-8.1681,-.7961,0;-8.911,-1.4655,0;-8.2415,-2.2084,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-3.0057,2.3534,0;-3.3144,1.4023,0;.4999,2.0426,0;

Duplicates CHEMBL112301_m2_t1;CHEMBL1180048_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112301_m2_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112301_m2_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112301_m2_t1.sdf

Formula	C₁₆H₂₁N₃O₂
MW	287.36
InChIKey	IHBXUWBAUANWPO-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	4.0289
PSA	67.34
MR	83.3057
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.42018
PM7_Total_Energy_ev	-3395.24271
PM7_Electronic_Energy_ev	-23136.87704
PM7_Dipole_Debye	3.70481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	342.56
PM7_COSMO_Volue_cubic_ang	367.66
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	8.398
PM7_Global_Hardness_ev	4.199
PM7_Global_Softness_ev	0.23815194093831865
PM7_Chemical_Potential_ev	-4.893
PM7_Electronigativity_ev	4.893
PM7_Back_Donation_Energy_ev	-1.04975
PM7_Electrophilicity_ev	2.850851274112884
OPENEYE_Name	5-[3-[4-[(1~{S})-1-nitrosobutyl]phenoxy]propyl]-1~{H}-imidazole
SMILES	c1cc(ccc1C(CCC)N=O)OCCCc2cnc[nH]2
Canonical_SMILES	CCC[C@@H](c1ccc(cc1)OCCCc1[nH]cnc1)N=O
InChI	1/C16H21N3O2/c1-2-4-16(19-20)13-6-8-15(9-7-13)21-10-3-5-14-11-17-12-18-14/h6-9,11-12,16H,2-5,10H2,1H3,(H,17,18)/f/h18H
InChI_3D	1S/C16H21N3O2/c1-2-4-16(19-20)13-6-8-15(9-7-13)21-10-3-5-14-11-17-12-18-14/h6-9,11-12,16H,2-5,10H2,1H3,(H,17,18)/t16-/m0/s1
AuxInfo	1/1/N:11,14,15,13,12,1,2,3,4,16,5,6,7,9,8,10,19,17,18,20,21/E:(6,7)(8,9)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCNNNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s7;;s9;s10;s11s13;s12;s15;s6s9;s10;s5d6;d18;s8s16;s1;s2;s3;s4;s5;s6;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;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;-7.0905,-.4981,0;-9.3191,-2.5064,0;-1.2577,1.2606,0;-7.8334,-1.1675,0;-8.5763,-1.837,0;-2.2089,1.5692,0;-3.16,1.8779,0;.5007,1.5426,0;-6.4211,-1.241,0;1.0014,0,0;-6.7297,-2.1922,0;-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;-7.4252,-.1267,0;-8.9844,-2.8778,0;-9.6538,-2.1349,0;-9.6906,-2.8411,0;-1.412,.785,0;-1.1034,1.7361,0;-7.4987,-1.539,0;-8.1681,-.7961,0;-8.911,-1.4655,0;-8.2415,-2.2084,0;-2.0545,2.0448,0;-2.3632,1.0936,0;-3.0057,2.3534,0;-3.3144,1.4023,0;.4999,2.0426,0;
Duplicates	CHEMBL112301_m2_t1;CHEMBL1180048_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112301_m2_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112301_m2_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112301_m2_t1.sdf