CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106599_s0_p0 (6974)

Formula C₂₀H₂₄ClNO₃

MW 361.87

InChIKey AXFYZIQGQSZFPB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.13

logP 3.9564

PSA 30.93

MR 103.547

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.38502

PM7_Total_Energy_ev -4118.13495

PM7_Electronic_Energy_ev -33742.71434

PM7_Dipole_Debye 2.76722

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.012

PM7_LUMO_Energy_ev -0.146

PM7_COSMO_Area_square_ang 363.64

PM7_COSMO_Volue_cubic_ang 447.62

PM7_Electron_Affinity_ev 0.146

PM7_Ionization_Energy_ev 9.012

PM7_Energy_Gap_ev 8.866

PM7_Global_Hardness_ev 4.433

PM7_Global_Softness_ev 0.22558087074216107

PM7_Chemical_Potential_ev -4.579

PM7_Electronigativity_ev 4.579

PM7_Back_Donation_Energy_ev -1.10825

PM7_Electrophilicity_ev 2.36490424092037

OPENEYE_Name (2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2-ethoxyphenoxy)methyl]morpholine

SMILES c1ccc(c(c1)OCC2CN(CCO2)Cc3ccc(cc3)Cl)OCC

Canonical_SMILES CCOc1ccccc1OC[C@@H]1OCCN(C1)Cc1ccc(cc1)Cl

InChI 1/C20H24ClNO3/c1-2-23-19-5-3-4-6-20(19)25-15-18-14-22(11-12-24-18)13-16-7-9-17(21)10-8-16/h3-10,18H,2,11-15H2,1H3

InChI_3D 1S/C20H24ClNO3/c1-2-23-19-5-3-4-6-20(19)25-15-18-14-22(11-12-24-18)13-16-7-9-17(21)10-8-16/h3-10,18H,2,11-15H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:17,20,2,1,6,5,3,4,7,8,13,15,18,14,19,9,12,16,11,10,25,21,24,22,23/E:(7,8)(9,10)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s13;s14;;s9;s16;s17;s13s14s18;s15s16;s10s19;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:5.0382,2.4469,0;5.3895,3.3833,0;1.735,-2.995,0;0,-2.995,0;4.0527,2.2772,0;4.7486,4.1577,0;1.735,-4.0002,0;0,-4.0002,0;.8675,-2.4975,0;3.4119,3.0517,0;3.7566,3.9958,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.8161,6.6409,0;.8675,-1.4975,0;2.0807,1.9435,0;3.4676,5.7036,0;.8675,-.4975,0;.8675,1.5129,0;2.4264,2.8819,0;3.1191,4.7663,0;.8675,-5.5079,0;5.357,2.0617,0;5.8826,3.466,0;2.1677,-2.7444,0;-.4326,-2.7444,0;3.8792,1.8083,0;4.9243,4.6259,0;2.1688,-4.2489,0;-.4337,-4.2489,0;-.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;3.3474,6.8152,0;4.2847,6.4667,0;3.9903,7.1096,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.6115,2.1164,0;2.5499,1.7707,0;2.9989,5.8778,0;3.9363,5.5294,0;

Duplicates CHEMBL106599_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106599_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106599_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106599_s0_p0.sdf

Formula	C₂₀H₂₄ClNO₃
MW	361.87
InChIKey	AXFYZIQGQSZFPB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.13
logP	3.9564
PSA	30.93
MR	103.547
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.38502
PM7_Total_Energy_ev	-4118.13495
PM7_Electronic_Energy_ev	-33742.71434
PM7_Dipole_Debye	2.76722
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.012
PM7_LUMO_Energy_ev	-0.146
PM7_COSMO_Area_square_ang	363.64
PM7_COSMO_Volue_cubic_ang	447.62
PM7_Electron_Affinity_ev	0.146
PM7_Ionization_Energy_ev	9.012
PM7_Energy_Gap_ev	8.866
PM7_Global_Hardness_ev	4.433
PM7_Global_Softness_ev	0.22558087074216107
PM7_Chemical_Potential_ev	-4.579
PM7_Electronigativity_ev	4.579
PM7_Back_Donation_Energy_ev	-1.10825
PM7_Electrophilicity_ev	2.36490424092037
OPENEYE_Name	(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2-ethoxyphenoxy)methyl]morpholine
SMILES	c1ccc(c(c1)OCC2CN(CCO2)Cc3ccc(cc3)Cl)OCC
Canonical_SMILES	CCOc1ccccc1OC[C@@H]1OCCN(C1)Cc1ccc(cc1)Cl
InChI	1/C20H24ClNO3/c1-2-23-19-5-3-4-6-20(19)25-15-18-14-22(11-12-24-18)13-16-7-9-17(21)10-8-16/h3-10,18H,2,11-15H2,1H3
InChI_3D	1S/C20H24ClNO3/c1-2-23-19-5-3-4-6-20(19)25-15-18-14-22(11-12-24-18)13-16-7-9-17(21)10-8-16/h3-10,18H,2,11-15H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:17,20,2,1,6,5,3,4,7,8,13,15,18,14,19,9,12,16,11,10,25,21,24,22,23/E:(7,8)(9,10)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s13;s14;;s9;s16;s17;s13s14s18;s15s16;s10s19;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:5.0382,2.4469,0;5.3895,3.3833,0;1.735,-2.995,0;0,-2.995,0;4.0527,2.2772,0;4.7486,4.1577,0;1.735,-4.0002,0;0,-4.0002,0;.8675,-2.4975,0;3.4119,3.0517,0;3.7566,3.9958,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.8161,6.6409,0;.8675,-1.4975,0;2.0807,1.9435,0;3.4676,5.7036,0;.8675,-.4975,0;.8675,1.5129,0;2.4264,2.8819,0;3.1191,4.7663,0;.8675,-5.5079,0;5.357,2.0617,0;5.8826,3.466,0;2.1677,-2.7444,0;-.4326,-2.7444,0;3.8792,1.8083,0;4.9243,4.6259,0;2.1688,-4.2489,0;-.4337,-4.2489,0;-.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;3.3474,6.8152,0;4.2847,6.4667,0;3.9903,7.1096,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.6115,2.1164,0;2.5499,1.7707,0;2.9989,5.8778,0;3.9363,5.5294,0;
Duplicates	CHEMBL106599_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106599_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106599_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106599_s0_p0.sdf