CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109489_s0_p7 (10192)

Formula C₁₈H₂₇N₂O₃

MW 319.42

InChIKey OUQHMSYDBWEGJY-OZWADOKMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.57

logP 3.3512

PSA 52

MR 94.9294

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 26.50973

PM7_Total_Energy_ev -3827.84971

PM7_Electronic_Energy_ev -30647.96584

PM7_Dipole_Debye 11.22622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.209

PM7_LUMO_Energy_ev -3.778

PM7_COSMO_Area_square_ang 354.28

PM7_COSMO_Volue_cubic_ang 399.79

PM7_Electron_Affinity_ev 3.778

PM7_Ionization_Energy_ev 11.209

PM7_Energy_Gap_ev 7.431

PM7_Global_Hardness_ev 3.7155

PM7_Global_Softness_ev 0.26914278024491994

PM7_Chemical_Potential_ev -7.4935

PM7_Electronigativity_ev 7.4935

PM7_Back_Donation_Energy_ev -0.928875

PM7_Electrophilicity_ev 7.5565256694926655

OPENEYE_Name [(1~{S},2~{R})-2-(morpholin-4-ium-4-ylmethyl)cyclohexyl] ~{N}-phenylcarbamate

SMILES c1ccc(cc1)NC(=O)OC2CCCCC2C[NH+]3CCOCC3

Canonical_SMILES O=C(Nc1ccccc1)O[C@H]1CCCC[C@@H]1C[NH+]1CCOCC1

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)/p+1/fC18H27N2O3/h19-20H/q+1

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)/p+1/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:50cCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-1.8161,-7.947,0;-2.4649,-7.186,0;-.8317,-7.7713,0;-2.1258,-6.2397,0;-.4925,-6.8251,0;-1.1379,-6.0545,0;.1834,-4.9346,0;3.9867,-4.6809,0;3.1236,-5.186,0;3.9867,-3.6808,0;2.2516,-4.686,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.1147,-3.1808,0;2.2427,-3.6808,0;1.9911,-1.8392,0;.8675,-.4975,0;-.8005,-5.1131,0;.83,-5.6975,0;.8675,1.5129,0;.5208,-3.9932,0;-1.9848,-8.4177,0;-2.9568,-7.276,0;-.5089,-8.1532,0;-2.4502,-5.8593,0;-.0003,-6.7373,0;4.479,-4.5931,0;4.1596,-5.15,0;3.4469,-5.5674,0;2.8038,-5.5703,0;4.1567,-3.2107,0;4.4792,-3.7672,0;2.0829,-5.1566,0;1.7586,-4.6025,0;-.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;3.4357,-2.7975,0;2.0712,-3.2112,0;1.6077,-2.1602,0;2.3744,-1.5181,0;-1.1238,-4.7317,0;.5465,-.8808,0;

Duplicates CHEMBL109489_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109489_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109489_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109489_s0_p7.sdf

Formula	C₁₈H₂₇N₂O₃
MW	319.42
InChIKey	OUQHMSYDBWEGJY-OZWADOKMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.57
logP	3.3512
PSA	52
MR	94.9294
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	26.50973
PM7_Total_Energy_ev	-3827.84971
PM7_Electronic_Energy_ev	-30647.96584
PM7_Dipole_Debye	11.22622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.209
PM7_LUMO_Energy_ev	-3.778
PM7_COSMO_Area_square_ang	354.28
PM7_COSMO_Volue_cubic_ang	399.79
PM7_Electron_Affinity_ev	3.778
PM7_Ionization_Energy_ev	11.209
PM7_Energy_Gap_ev	7.431
PM7_Global_Hardness_ev	3.7155
PM7_Global_Softness_ev	0.26914278024491994
PM7_Chemical_Potential_ev	-7.4935
PM7_Electronigativity_ev	7.4935
PM7_Back_Donation_Energy_ev	-0.928875
PM7_Electrophilicity_ev	7.5565256694926655
OPENEYE_Name	[(1~{S},2~{R})-2-(morpholin-4-ium-4-ylmethyl)cyclohexyl] ~{N}-phenylcarbamate
SMILES	c1ccc(cc1)NC(=O)OC2CCCCC2C[NH+]3CCOCC3
Canonical_SMILES	O=C(Nc1ccccc1)O[C@H]1CCCC[C@@H]1C[NH+]1CCOCC1
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)/p+1/fC18H27N2O3/h19-20H/q+1
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)/p+1/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:50cCCCCCCCCCCCCCCCCCCN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-1.8161,-7.947,0;-2.4649,-7.186,0;-.8317,-7.7713,0;-2.1258,-6.2397,0;-.4925,-6.8251,0;-1.1379,-6.0545,0;.1834,-4.9346,0;3.9867,-4.6809,0;3.1236,-5.186,0;3.9867,-3.6808,0;2.2516,-4.686,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.1147,-3.1808,0;2.2427,-3.6808,0;1.9911,-1.8392,0;.8675,-.4975,0;-.8005,-5.1131,0;.83,-5.6975,0;.8675,1.5129,0;.5208,-3.9932,0;-1.9848,-8.4177,0;-2.9568,-7.276,0;-.5089,-8.1532,0;-2.4502,-5.8593,0;-.0003,-6.7373,0;4.479,-4.5931,0;4.1596,-5.15,0;3.4469,-5.5674,0;2.8038,-5.5703,0;4.1567,-3.2107,0;4.4792,-3.7672,0;2.0829,-5.1566,0;1.7586,-4.6025,0;-.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;3.4357,-2.7975,0;2.0712,-3.2112,0;1.6077,-2.1602,0;2.3744,-1.5181,0;-1.1238,-4.7317,0;.5465,-.8808,0;
Duplicates	CHEMBL109489_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109489_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109489_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109489_s0_p7.sdf