CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106665_s0_p0 (7055)

Formula C₂₀H₂₄ClNO₂

MW 345.87

InChIKey WEAGDQJKIPGCKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 2

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 4.18

logP 4.1201

PSA 21.7

MR 102.021

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.78907

PM7_Total_Energy_ev -3823.46515

PM7_Electronic_Energy_ev -29631.12458

PM7_Dipole_Debye 1.28866

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.819

PM7_LUMO_Energy_ev -0.214

PM7_COSMO_Area_square_ang 382.91

PM7_COSMO_Volue_cubic_ang 429.4

PM7_Electron_Affinity_ev 0.214

PM7_Ionization_Energy_ev 8.819

PM7_Energy_Gap_ev 8.605

PM7_Global_Hardness_ev 4.3025

PM7_Global_Softness_ev 0.23242300987797793

PM7_Chemical_Potential_ev -4.5165

PM7_Electronigativity_ev 4.5165

PM7_Back_Donation_Energy_ev -1.075625

PM7_Electrophilicity_ev 2.370572022080186

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

SMILES c1ccc(c(c1)CCC2CN(CCO2)Cc3ccc(cc3)Cl)OC

Canonical_SMILES COc1ccccc1CC[C@H]1OCCN(C1)Cc1ccc(cc1)Cl

InChI 1/C20H24ClNO2/c1-23-20-5-3-2-4-17(20)8-11-19-15-22(12-13-24-19)14-16-6-9-18(21)10-7-16/h2-7,9-10,19H,8,11-15H2,1H3

InChI_3D 1S/C20H24ClNO2/c1-23-20-5-3-2-4-17(20)8-11-19-15-22(12-13-24-19)14-16-6-9-18(21)10-7-16/h2-7,9-10,19H,8,11-15H2,1H3/t19-/m1/s1

AuxInfo 1/0/N:17,1,2,3,6,4,5,18,7,8,20,13,15,19,14,9,10,12,16,11,24,21,23,22/E:(6,7)(9,10)/rA:48cCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;;;s13;s14;;s10;s9;s16s18;s13s14s19;s15s16;s11s17;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:4.3683,5.6301,0;3.733,6.4024,0;4.0225,4.6917,0;1.735,-2.995,0;0,-2.995,0;2.7419,6.2346,0;1.735,-4.0002,0;0,-4.0002,0;.8675,-2.4975,0;3.0314,4.524,0;2.3861,5.2946,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.0516,4.1904,0;2.4264,2.8819,0;.8675,-1.4975,0;2.0807,1.9435,0;.8675,-.4975,0;.8675,1.5129,0;1.4001,5.1277,0;.8675,-5.5079,0;4.8613,5.7135,0;3.9079,6.8708,0;4.3418,4.3069,0;2.1677,-2.7444,0;-.4326,-2.7444,0;2.4243,6.6208,0;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;1.5203,4.0162,0;.583,4.3647,0;.8774,3.7218,0;1.9573,3.0547,0;2.8956,2.709,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.6115,2.1164,0;2.5499,1.7707,0;

Duplicates CHEMBL106665_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106665_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106665_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106665_s0_p0.sdf

Formula	C₂₀H₂₄ClNO₂
MW	345.87
InChIKey	WEAGDQJKIPGCKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	2
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	4.18
logP	4.1201
PSA	21.7
MR	102.021
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.78907
PM7_Total_Energy_ev	-3823.46515
PM7_Electronic_Energy_ev	-29631.12458
PM7_Dipole_Debye	1.28866
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.819
PM7_LUMO_Energy_ev	-0.214
PM7_COSMO_Area_square_ang	382.91
PM7_COSMO_Volue_cubic_ang	429.4
PM7_Electron_Affinity_ev	0.214
PM7_Ionization_Energy_ev	8.819
PM7_Energy_Gap_ev	8.605
PM7_Global_Hardness_ev	4.3025
PM7_Global_Softness_ev	0.23242300987797793
PM7_Chemical_Potential_ev	-4.5165
PM7_Electronigativity_ev	4.5165
PM7_Back_Donation_Energy_ev	-1.075625
PM7_Electrophilicity_ev	2.370572022080186
OPENEYE_Name	(2~{R},4~{R})-4-[(4-chlorophenyl)methyl]-2-[2-(2-methoxyphenyl)ethyl]morpholine
SMILES	c1ccc(c(c1)CCC2CN(CCO2)Cc3ccc(cc3)Cl)OC
Canonical_SMILES	COc1ccccc1CC[C@H]1OCCN(C1)Cc1ccc(cc1)Cl
InChI	1/C20H24ClNO2/c1-23-20-5-3-2-4-17(20)8-11-19-15-22(12-13-24-19)14-16-6-9-18(21)10-7-16/h2-7,9-10,19H,8,11-15H2,1H3
InChI_3D	1S/C20H24ClNO2/c1-23-20-5-3-2-4-17(20)8-11-19-15-22(12-13-24-19)14-16-6-9-18(21)10-7-16/h2-7,9-10,19H,8,11-15H2,1H3/t19-/m1/s1
AuxInfo	1/0/N:17,1,2,3,6,4,5,18,7,8,20,13,15,19,14,9,10,12,16,11,24,21,23,22/E:(6,7)(9,10)/rA:48cCCCCCCCCCCCCCCCCCCCCNOOClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;s4d5;d3;d6s10;s7d8;;;s13;s14;;s10;s9;s16s18;s13s14s19;s15s16;s11s17;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:4.3683,5.6301,0;3.733,6.4024,0;4.0225,4.6917,0;1.735,-2.995,0;0,-2.995,0;2.7419,6.2346,0;1.735,-4.0002,0;0,-4.0002,0;.8675,-2.4975,0;3.0314,4.524,0;2.3861,5.2946,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.0516,4.1904,0;2.4264,2.8819,0;.8675,-1.4975,0;2.0807,1.9435,0;.8675,-.4975,0;.8675,1.5129,0;1.4001,5.1277,0;.8675,-5.5079,0;4.8613,5.7135,0;3.9079,6.8708,0;4.3418,4.3069,0;2.1677,-2.7444,0;-.4326,-2.7444,0;2.4243,6.6208,0;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;1.5203,4.0162,0;.583,4.3647,0;.8774,3.7218,0;1.9573,3.0547,0;2.8956,2.709,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.6115,2.1164,0;2.5499,1.7707,0;
Duplicates	CHEMBL106665_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106665_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106665_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106665_s0_p0.sdf