CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104431_s0_p7 (4604)

Formula C₁₉H₂₂Cl₂NO₃

MW 383.29

InChIKey NWVGUDQMIURIMB-LPGYMZQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.35

logP 4.4339

PSA 32.13

MR 104.713

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.21634

PM7_Total_Energy_ev -4228.78849

PM7_Electronic_Energy_ev -35639.07849

PM7_Dipole_Debye 11.31779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.682

PM7_LUMO_Energy_ev -4.193

PM7_COSMO_Area_square_ang 341.11

PM7_COSMO_Volue_cubic_ang 450.86

PM7_Electron_Affinity_ev 4.193

PM7_Ionization_Energy_ev 11.682

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -7.9375

PM7_Electronigativity_ev 7.9375

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 8.412859694218186

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

SMILES c1ccc(c(c1)OC)OCC2C[NH+](CCO2)Cc3ccc(c(c3)Cl)Cl

Canonical_SMILES COc1ccccc1OC[C@@H]1OCC[N@H+](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/p+1/fC19H22Cl2NO3/h22H/q+1

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/p+1/t15-/m1/s1

AuxInfo 1/1/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/F:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOClClHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:5.6524,4.0967,0;5.3094,3.1573,0;3.6184,-2.4346,0;5.0149,4.8672,0;4.3188,2.9867,0;4.2638,-3.1984,0;2.2898,-3.5506,0;2.6331,-2.6058,0;4.0242,4.6965,0;3.6712,3.7554,0;3.9204,-4.1432,0;2.9317,-4.3241,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.4008,5.3001,0;1.9911,-1.8392,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;3.3868,5.467,0;2.6857,3.5856,0;4.5659,-4.907,0;2.5901,-5.2639,0;6.1452,4.1816,0;5.6299,2.7735,0;3.7892,-1.9646,0;5.1884,5.3361,0;4.1473,2.517,0;4.756,-3.1107,0;1.7972,-3.6362,0;-.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;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;.5465,-.8808,0;

Duplicates CHEMBL104431_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104431_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104431_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104431_s0_p7.sdf

Formula	C₁₉H₂₂Cl₂NO₃
MW	383.29
InChIKey	NWVGUDQMIURIMB-LPGYMZQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.35
logP	4.4339
PSA	32.13
MR	104.713
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.21634
PM7_Total_Energy_ev	-4228.78849
PM7_Electronic_Energy_ev	-35639.07849
PM7_Dipole_Debye	11.31779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.682
PM7_LUMO_Energy_ev	-4.193
PM7_COSMO_Area_square_ang	341.11
PM7_COSMO_Volue_cubic_ang	450.86
PM7_Electron_Affinity_ev	4.193
PM7_Ionization_Energy_ev	11.682
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-7.9375
PM7_Electronigativity_ev	7.9375
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	8.412859694218186
OPENEYE_Name	(2~{R},4~{R})-4-[(3,4-dichlorophenyl)methyl]-2-[(2-methoxyphenoxy)methyl]morpholin-4-ium
SMILES	c1ccc(c(c1)OC)OCC2C[NH+](CCO2)Cc3ccc(c(c3)Cl)Cl
Canonical_SMILES	COc1ccccc1OC[C@@H]1OCC[N@H+](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/p+1/fC19H22Cl2NO3/h22H/q+1
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/p+1/t15-/m1/s1
AuxInfo	1/1/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/F:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOClClHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:5.6524,4.0967,0;5.3094,3.1573,0;3.6184,-2.4346,0;5.0149,4.8672,0;4.3188,2.9867,0;4.2638,-3.1984,0;2.2898,-3.5506,0;2.6331,-2.6058,0;4.0242,4.6965,0;3.6712,3.7554,0;3.9204,-4.1432,0;2.9317,-4.3241,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.4008,5.3001,0;1.9911,-1.8392,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;3.3868,5.467,0;2.6857,3.5856,0;4.5659,-4.907,0;2.5901,-5.2639,0;6.1452,4.1816,0;5.6299,2.7735,0;3.7892,-1.9646,0;5.1884,5.3361,0;4.1473,2.517,0;4.756,-3.1107,0;1.7972,-3.6362,0;-.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;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;.5465,-.8808,0;
Duplicates	CHEMBL104431_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104431_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104431_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104431_s0_p7.sdf