CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105312_s0_p0 (5510)

Formula C₁₉H₂₂ClNO₃

MW 347.84

InChIKey GUSPDCIUVZTXMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

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 3.74

logP 3.5663

PSA 30.93

MR 98.74

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -63.72243

PM7_Total_Energy_ev -3968.07704

PM7_Electronic_Energy_ev -31216.73667

PM7_Dipole_Debye 5.07282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -0.106

PM7_COSMO_Area_square_ang 360.04

PM7_COSMO_Volue_cubic_ang 423.12

PM7_Electron_Affinity_ev 0.106

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 8.825

PM7_Global_Hardness_ev 4.4125

PM7_Global_Softness_ev 0.22662889518413598

PM7_Chemical_Potential_ev -4.5185

PM7_Electronigativity_ev 4.5185

PM7_Back_Donation_Energy_ev -1.103125

PM7_Electrophilicity_ev 2.3135232011331444

OPENEYE_Name (2~{S},4~{R})-4-[(3-chlorophenyl)methyl]-2-[(2-methoxyphenoxy)methyl]morpholine

SMILES c1ccc(c(c1)OC)OCC2CN(CCO2)Cc3cccc(c3)Cl

Canonical_SMILES COc1ccccc1OC[C@H]1OCCN(C1)Cc1cccc(c1)Cl

InChI 1/C19H22ClNO3/c1-22-18-7-2-3-8-19(18)24-14-17-13-21(9-10-23-17)12-15-5-4-6-16(20)11-15/h2-8,11,17H,9-10,12-14H2,1H3

InChI_3D 1S/C19H22ClNO3/c1-22-18-7-2-3-8-19(18)24-14-17-13-21(9-10-23-17)12-15-5-4-6-16(20)11-15/h2-8,11,17H,9-10,12-14H2,1H3/t17-/m0/s1

AuxInfo 1/0/N:17,1,2,3,4,7,5,6,13,15,8,18,14,19,9,12,16,10,11,24,20,22,21,23/rA:46cCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;;s13;s14;;s9;s16;s13s14s18;s15s16;s10s17;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:5.6524,4.0967,0;5.3094,3.1573,0;1.7372,-3.9988,0;1.7328,-2.9988,0;5.0149,4.8672,0;4.3188,2.9867,0;.8674,-4.5027,0;-.0023,-3.0014,0;.8675,-2.4975,0;4.0242,4.6965,0;3.6712,3.7554,0;-.0068,-4.0065,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.4008,5.3001,0;.8675,-1.4975,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;3.3868,5.467,0;2.6857,3.5856,0;-.8721,-4.5078,0;6.1452,4.1816,0;5.6299,2.7735,0;2.1709,-4.2475,0;2.1655,-2.7481,0;5.1884,5.3361,0;4.1473,2.517,0;.8696,-5.0027,0;-.4349,-2.7507,0;-.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;2.4842,4.8071,0;2.3173,5.7931,0;1.9078,5.2167,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.8708,2.8202,0;2.8092,2.4744,0;

Duplicates CHEMBL105312_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105312_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105312_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105312_s0_p0.sdf

Formula	C₁₉H₂₂ClNO₃
MW	347.84
InChIKey	GUSPDCIUVZTXMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
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	3.74
logP	3.5663
PSA	30.93
MR	98.74
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-63.72243
PM7_Total_Energy_ev	-3968.07704
PM7_Electronic_Energy_ev	-31216.73667
PM7_Dipole_Debye	5.07282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-0.106
PM7_COSMO_Area_square_ang	360.04
PM7_COSMO_Volue_cubic_ang	423.12
PM7_Electron_Affinity_ev	0.106
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	8.825
PM7_Global_Hardness_ev	4.4125
PM7_Global_Softness_ev	0.22662889518413598
PM7_Chemical_Potential_ev	-4.5185
PM7_Electronigativity_ev	4.5185
PM7_Back_Donation_Energy_ev	-1.103125
PM7_Electrophilicity_ev	2.3135232011331444
OPENEYE_Name	(2~{S},4~{R})-4-[(3-chlorophenyl)methyl]-2-[(2-methoxyphenoxy)methyl]morpholine
SMILES	c1ccc(c(c1)OC)OCC2CN(CCO2)Cc3cccc(c3)Cl
Canonical_SMILES	COc1ccccc1OC[C@H]1OCCN(C1)Cc1cccc(c1)Cl
InChI	1/C19H22ClNO3/c1-22-18-7-2-3-8-19(18)24-14-17-13-21(9-10-23-17)12-15-5-4-6-16(20)11-15/h2-8,11,17H,9-10,12-14H2,1H3
InChI_3D	1S/C19H22ClNO3/c1-22-18-7-2-3-8-19(18)24-14-17-13-21(9-10-23-17)12-15-5-4-6-16(20)11-15/h2-8,11,17H,9-10,12-14H2,1H3/t17-/m0/s1
AuxInfo	1/0/N:17,1,2,3,4,7,5,6,13,15,8,18,14,19,9,12,16,10,11,24,20,22,21,23/rA:46cCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;;s13;s14;;s9;s16;s13s14s18;s15s16;s10s17;s11s19;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:5.6524,4.0967,0;5.3094,3.1573,0;1.7372,-3.9988,0;1.7328,-2.9988,0;5.0149,4.8672,0;4.3188,2.9867,0;.8674,-4.5027,0;-.0023,-3.0014,0;.8675,-2.4975,0;4.0242,4.6965,0;3.6712,3.7554,0;-.0068,-4.0065,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.4008,5.3001,0;.8675,-1.4975,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;3.3868,5.467,0;2.6857,3.5856,0;-.8721,-4.5078,0;6.1452,4.1816,0;5.6299,2.7735,0;2.1709,-4.2475,0;2.1655,-2.7481,0;5.1884,5.3361,0;4.1473,2.517,0;.8696,-5.0027,0;-.4349,-2.7507,0;-.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;2.4842,4.8071,0;2.3173,5.7931,0;1.9078,5.2167,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.8708,2.8202,0;2.8092,2.4744,0;
Duplicates	CHEMBL105312_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105312_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105312_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105312_s0_p0.sdf