CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109489_s0_p0 (10191)

Formula C₁₈H₂₆N₂O₃

MW 318.42

InChIKey OUQHMSYDBWEGJY-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.137

PSA 50.8

MR 93.9667

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.03534

PM7_Total_Energy_ev -3820.50823

PM7_Electronic_Energy_ev -29791.09855

PM7_Dipole_Debye 1.60543

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.86

PM7_LUMO_Energy_ev -0.016

PM7_COSMO_Area_square_ang 355.81

PM7_COSMO_Volue_cubic_ang 399.41

PM7_Electron_Affinity_ev 0.016

PM7_Ionization_Energy_ev 8.86

PM7_Energy_Gap_ev 8.844

PM7_Global_Hardness_ev 4.422

PM7_Global_Softness_ev 0.2261420171867933

PM7_Chemical_Potential_ev -4.438

PM7_Electronigativity_ev 4.438

PM7_Back_Donation_Energy_ev -1.1055

PM7_Electrophilicity_ev 2.2270289461782

OPENEYE_Name [(1~{S},2~{R})-2-(morpholinomethyl)cyclohexyl] ~{N}-phenylcarbamate

SMILES c1ccc(cc1)NC(=O)OC2CCCCC2CN3CCOCC3

Canonical_SMILES O=C(Nc1ccccc1)O[C@H]1CCCC[C@@H]1CN1CCOCC1

InChI 1/C18H26N2O3/c21-18(19-16-7-2-1-3-8-16)23-17-9-5-4-6-15(17)14-20-10-12-22-13-11-20/h1-3,7-8,15,17H,4-6,9-14H2,(H,19,21)/f/h19H

InChI_3D 1S/C18H26N2O3/c21-18(19-16-7-2-1-3-8-16)23-17-9-5-4-6-15(17)14-20-10-12-22-13-11-20/h1-3,7-8,15,17H,4-6,9-14H2,(H,19,21)/t15-,17+/m1/s1

AuxInfo 1/1/N:1,2,3,8,9,10,4,5,11,12,13,14,15,18,16,6,17,7,20,19,21,22,23/E:(2,3)(7,8)(10,11)(12,13)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;s12;s13;s10;s11s16;s16;s12s13s18;s6s7;d7;s14s15;s7s17;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s20;/rC:-5.9729,-3.7358,0;-5.9817,-2.7358,0;-5.1053,-4.2332,0;-5.1141,-2.228,0;-4.2378,-3.7254,0;-4.2378,-2.7203,0;-2.5058,-2.7101,0;.573,-4.9575,0;-.413,-4.7905,0;1.215,-4.1907,0;-.7605,-3.8473,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-3.2475,0;-.122,-3.071,0;.8675,-1.4975,0;.8675,-.4975,0;-3.3747,-2.2152,0;-2.4999,-3.7101,0;.8675,1.5129,0;-1.6427,-2.205,0;-6.4044,-3.9883,0;-6.4165,-2.489,0;-5.1031,-4.7332,0;-5.1186,-1.7281,0;-3.804,-3.9742,0;1.0068,-5.2062,0;.4043,-5.4281,0;-.4101,-5.2905,0;-.905,-4.8798,0;1.6473,-3.9394,0;1.5372,-4.5731,0;-1.192,-4.0999,0;-1.0849,-3.4668,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.3597,-3.1597,0;.0481,-2.6008,0;.3675,-1.4975,0;1.3675,-1.4975,0;-3.3777,-1.7152,0;

Duplicates CHEMBL109489_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109489_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109489_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109489_s0_p0.sdf

Formula	C₁₈H₂₆N₂O₃
MW	318.42
InChIKey	OUQHMSYDBWEGJY-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.137
PSA	50.8
MR	93.9667
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.03534
PM7_Total_Energy_ev	-3820.50823
PM7_Electronic_Energy_ev	-29791.09855
PM7_Dipole_Debye	1.60543
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.86
PM7_LUMO_Energy_ev	-0.016
PM7_COSMO_Area_square_ang	355.81
PM7_COSMO_Volue_cubic_ang	399.41
PM7_Electron_Affinity_ev	0.016
PM7_Ionization_Energy_ev	8.86
PM7_Energy_Gap_ev	8.844
PM7_Global_Hardness_ev	4.422
PM7_Global_Softness_ev	0.2261420171867933
PM7_Chemical_Potential_ev	-4.438
PM7_Electronigativity_ev	4.438
PM7_Back_Donation_Energy_ev	-1.1055
PM7_Electrophilicity_ev	2.2270289461782
OPENEYE_Name	[(1~{S},2~{R})-2-(morpholinomethyl)cyclohexyl] ~{N}-phenylcarbamate
SMILES	c1ccc(cc1)NC(=O)OC2CCCCC2CN3CCOCC3
Canonical_SMILES	O=C(Nc1ccccc1)O[C@H]1CCCC[C@@H]1CN1CCOCC1
InChI	1/C18H26N2O3/c21-18(19-16-7-2-1-3-8-16)23-17-9-5-4-6-15(17)14-20-10-12-22-13-11-20/h1-3,7-8,15,17H,4-6,9-14H2,(H,19,21)/f/h19H
InChI_3D	1S/C18H26N2O3/c21-18(19-16-7-2-1-3-8-16)23-17-9-5-4-6-15(17)14-20-10-12-22-13-11-20/h1-3,7-8,15,17H,4-6,9-14H2,(H,19,21)/t15-,17+/m1/s1
AuxInfo	1/1/N:1,2,3,8,9,10,4,5,11,12,13,14,15,18,16,6,17,7,20,19,21,22,23/E:(2,3)(7,8)(10,11)(12,13)/F:m/E:m/rA:49cCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;;;s12;s13;s10;s11s16;s16;s12s13s18;s6s7;d7;s14s15;s7s17;s1;s2;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s20;/rC:-5.9729,-3.7358,0;-5.9817,-2.7358,0;-5.1053,-4.2332,0;-5.1141,-2.228,0;-4.2378,-3.7254,0;-4.2378,-2.7203,0;-2.5058,-2.7101,0;.573,-4.9575,0;-.413,-4.7905,0;1.215,-4.1907,0;-.7605,-3.8473,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-3.2475,0;-.122,-3.071,0;.8675,-1.4975,0;.8675,-.4975,0;-3.3747,-2.2152,0;-2.4999,-3.7101,0;.8675,1.5129,0;-1.6427,-2.205,0;-6.4044,-3.9883,0;-6.4165,-2.489,0;-5.1031,-4.7332,0;-5.1186,-1.7281,0;-3.804,-3.9742,0;1.0068,-5.2062,0;.4043,-5.4281,0;-.4101,-5.2905,0;-.905,-4.8798,0;1.6473,-3.9394,0;1.5372,-4.5731,0;-1.192,-4.0999,0;-1.0849,-3.4668,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;1.3597,-3.1597,0;.0481,-2.6008,0;.3675,-1.4975,0;1.3675,-1.4975,0;-3.3777,-1.7152,0;
Duplicates	CHEMBL109489_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109489_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109489_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109489_s0_p0.sdf