CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102288_s0_p0 (2433)

Formula C₁₄H₂₁NO₂

MW 235.33

InChIKey OPOXPSMABYNZSE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 2.4164

PSA 21.7

MR 72.524

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.25078

PM7_Total_Energy_ev -2779.17386

PM7_Electronic_Energy_ev -19398.21904

PM7_Dipole_Debye 1.96575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.666

PM7_LUMO_Energy_ev 0.211

PM7_COSMO_Area_square_ang 283.44

PM7_COSMO_Volue_cubic_ang 306.57

PM7_Electron_Affinity_ev -0.211

PM7_Ionization_Energy_ev 8.666

PM7_Energy_Gap_ev 8.877

PM7_Global_Hardness_ev 4.4385

PM7_Global_Softness_ev 0.22530134054297624

PM7_Chemical_Potential_ev -4.2275

PM7_Electronigativity_ev 4.2275

PM7_Back_Donation_Energy_ev -1.109625

PM7_Electrophilicity_ev 2.013265320491157

OPENEYE_Name (2~{S},4~{S})-2-(2-methoxyphenyl)-4-propyl-morpholine

SMILES c1ccc(c(c1)C2CN(CCO2)CCC)OC

Canonical_SMILES CCCN1CCO[C@H](C1)c1ccccc1OC

InChI 1/C14H21NO2/c1-3-8-15-9-10-17-14(11-15)12-6-4-5-7-13(12)16-2/h4-7,14H,3,8-11H2,1-2H3

InChI_3D 1S/C14H21NO2/c1-3-8-15-9-10-17-14(11-15)12-6-4-5-7-13(12)16-2/h4-7,14H,3,8-11H2,1-2H3/t14-/m1/s1

AuxInfo 1/0/N:11,12,13,1,2,3,4,14,7,9,8,5,6,10,15,17,16/rA:38cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s5s8;;;s11;s13;s7s8s14;s9s10;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:2.0403,4.3563,0;3.0248,4.5319,0;1.6946,3.418,0;3.6702,3.7612,0;2.34,2.6473,0;3.3311,2.815,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-3.4975,0;3.6301,1.109,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-.4975,0;.8675,1.5129,0;3.9731,2.0483,0;1.7193,4.7397,0;3.1956,5.0018,0;1.202,3.3323,0;4.1624,3.849,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.3675,-3.4975,0;.3675,-3.4975,0;.8675,-3.9975,0;3.1605,1.2805,0;4.0998,.9375,0;3.4587,.6393,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;

Duplicates CHEMBL102288_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102288_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102288_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102288_s0_p0.sdf

Formula	C₁₄H₂₁NO₂
MW	235.33
InChIKey	OPOXPSMABYNZSE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	2.4164
PSA	21.7
MR	72.524
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.25078
PM7_Total_Energy_ev	-2779.17386
PM7_Electronic_Energy_ev	-19398.21904
PM7_Dipole_Debye	1.96575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.666
PM7_LUMO_Energy_ev	0.211
PM7_COSMO_Area_square_ang	283.44
PM7_COSMO_Volue_cubic_ang	306.57
PM7_Electron_Affinity_ev	-0.211
PM7_Ionization_Energy_ev	8.666
PM7_Energy_Gap_ev	8.877
PM7_Global_Hardness_ev	4.4385
PM7_Global_Softness_ev	0.22530134054297624
PM7_Chemical_Potential_ev	-4.2275
PM7_Electronigativity_ev	4.2275
PM7_Back_Donation_Energy_ev	-1.109625
PM7_Electrophilicity_ev	2.013265320491157
OPENEYE_Name	(2~{S},4~{S})-2-(2-methoxyphenyl)-4-propyl-morpholine
SMILES	c1ccc(c(c1)C2CN(CCO2)CCC)OC
Canonical_SMILES	CCCN1CCO[C@H](C1)c1ccccc1OC
InChI	1/C14H21NO2/c1-3-8-15-9-10-17-14(11-15)12-6-4-5-7-13(12)16-2/h4-7,14H,3,8-11H2,1-2H3
InChI_3D	1S/C14H21NO2/c1-3-8-15-9-10-17-14(11-15)12-6-4-5-7-13(12)16-2/h4-7,14H,3,8-11H2,1-2H3/t14-/m1/s1
AuxInfo	1/0/N:11,12,13,1,2,3,4,14,7,9,8,5,6,10,15,17,16/rA:38cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7;s5s8;;;s11;s13;s7s8s14;s9s10;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;/rC:2.0403,4.3563,0;3.0248,4.5319,0;1.6946,3.418,0;3.6702,3.7612,0;2.34,2.6473,0;3.3311,2.815,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;.8675,-3.4975,0;3.6301,1.109,0;.8675,-2.4975,0;.8675,-1.4975,0;.8675,-.4975,0;.8675,1.5129,0;3.9731,2.0483,0;1.7193,4.7397,0;3.1956,5.0018,0;1.202,3.3323,0;4.1624,3.849,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;2.2272,.9174,0;1.3675,-3.4975,0;.3675,-3.4975,0;.8675,-3.9975,0;3.1605,1.2805,0;4.0998,.9375,0;3.4587,.6393,0;1.3675,-2.4975,0;.3675,-2.4975,0;.3675,-1.4975,0;1.3675,-1.4975,0;
Duplicates	CHEMBL102288_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102288_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102288_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102288_s0_p0.sdf