CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104431_s0_p0 (4603)

Formula C₁₉H₂₁Cl₂NO₃

MW 382.29

InChIKey NWVGUDQMIURIMB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

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 4.35

logP 4.2197

PSA 30.93

MR 103.75

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.29054

PM7_Total_Energy_ev -4221.56486

PM7_Electronic_Energy_ev -35154.58937

PM7_Dipole_Debye 3.64912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -0.325

PM7_COSMO_Area_square_ang 338.83

PM7_COSMO_Volue_cubic_ang 448.93

PM7_Electron_Affinity_ev 0.325

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 8.571

PM7_Global_Hardness_ev 4.2855

PM7_Global_Softness_ev 0.2333450005833625

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -1.071375

PM7_Electrophilicity_ev 2.480073532843309

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

SMILES c1ccc(c(c1)OC)OCC2CN(CCO2)Cc3ccc(c(c3)Cl)Cl

Canonical_SMILES COc1ccccc1OC[C@@H]1OCCN(C1)Cc1ccc(c(c1)Cl)Cl

InChI 1/C19H21Cl2NO3/c1-23-18-4-2-3-5-19(18)25-13-15-12-22(8-9-24-15)11-14-6-7-16(20)17(21)10-14/h2-7,10,15H,8-9,11-13H2,1H3

InChI_3D 1S/C19H21Cl2NO3/c1-23-18-4-2-3-5-19(18)25-13-15-12-22(8-9-24-15)11-14-6-7-16(20)17(21)10-14/h2-7,10,15H,8-9,11-13H2,1H3/t15-/m1/s1

AuxInfo 1/0/N:17,1,2,4,5,3,6,13,15,7,18,14,19,8,16,11,12,9,10,24,25,20,22,21,23/rA:46cCCCCCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;;;s13;s14;;s8;s16;s13s14s18;s15s16;s9s17;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;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;1.7328,-2.9988,0;5.0149,4.8672,0;4.3188,2.9867,0;1.7372,-3.9988,0;-.0023,-3.0014,0;.8675,-2.4975,0;4.0242,4.6965,0;3.6712,3.7554,0;.8674,-4.5027,0;-.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;.8718,-5.5026,0;-.8721,-4.5078,0;6.1452,4.1816,0;5.6299,2.7735,0;2.1655,-2.7481,0;5.1884,5.3361,0;4.1473,2.517,0;2.1709,-4.2475,0;-.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 CHEMBL104431_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104431_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104431_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104431_s0_p0.sdf

Formula	C₁₉H₂₁Cl₂NO₃
MW	382.29
InChIKey	NWVGUDQMIURIMB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
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	4.35
logP	4.2197
PSA	30.93
MR	103.75
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.29054
PM7_Total_Energy_ev	-4221.56486
PM7_Electronic_Energy_ev	-35154.58937
PM7_Dipole_Debye	3.64912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-0.325
PM7_COSMO_Area_square_ang	338.83
PM7_COSMO_Volue_cubic_ang	448.93
PM7_Electron_Affinity_ev	0.325
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	8.571
PM7_Global_Hardness_ev	4.2855
PM7_Global_Softness_ev	0.2333450005833625
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-1.071375
PM7_Electrophilicity_ev	2.480073532843309
OPENEYE_Name	(2~{R},4~{R})-4-[(3,4-dichlorophenyl)methyl]-2-[(2-methoxyphenoxy)methyl]morpholine
SMILES	c1ccc(c(c1)OC)OCC2CN(CCO2)Cc3ccc(c(c3)Cl)Cl
Canonical_SMILES	COc1ccccc1OC[C@@H]1OCCN(C1)Cc1ccc(c(c1)Cl)Cl
InChI	1/C19H21Cl2NO3/c1-23-18-4-2-3-5-19(18)25-13-15-12-22(8-9-24-15)11-14-6-7-16(20)17(21)10-14/h2-7,10,15H,8-9,11-13H2,1H3
InChI_3D	1S/C19H21Cl2NO3/c1-23-18-4-2-3-5-19(18)25-13-15-12-22(8-9-24-15)11-14-6-7-16(20)17(21)10-14/h2-7,10,15H,8-9,11-13H2,1H3/t15-/m1/s1
AuxInfo	1/0/N:17,1,2,4,5,3,6,13,15,7,18,14,19,8,16,11,12,9,10,24,25,20,22,21,23/rA:46cCCCCCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3d7;d4;d5s9;s6;s7d11;;;s13;s14;;s8;s16;s13s14s18;s15s16;s9s17;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;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;1.7328,-2.9988,0;5.0149,4.8672,0;4.3188,2.9867,0;1.7372,-3.9988,0;-.0023,-3.0014,0;.8675,-2.4975,0;4.0242,4.6965,0;3.6712,3.7554,0;.8674,-4.5027,0;-.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;.8718,-5.5026,0;-.8721,-4.5078,0;6.1452,4.1816,0;5.6299,2.7735,0;2.1655,-2.7481,0;5.1884,5.3361,0;4.1473,2.517,0;2.1709,-4.2475,0;-.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	CHEMBL104431_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104431_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104431_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104431_s0_p0.sdf