CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104099_p0 (4236)

Formula C₁₉H₂₁Cl₂NO₃

MW 382.29

InChIKey NYKHMWVVGNMFGN-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 -73.77651

PM7_Total_Energy_ev -4221.61209

PM7_Electronic_Energy_ev -33532.52617

PM7_Dipole_Debye 3.81258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.12

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 365.4

PM7_COSMO_Volue_cubic_ang 447

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 9.12

PM7_Energy_Gap_ev 8.716

PM7_Global_Hardness_ev 4.358

PM7_Global_Softness_ev 0.22946305644791187

PM7_Chemical_Potential_ev -4.762

PM7_Electronigativity_ev 4.762

PM7_Back_Donation_Energy_ev -1.0895

PM7_Electrophilicity_ev 2.601726021110601

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

SMILES c1cc(ccc1CN2CCOC(C2)COc3ccc(cc3OC)Cl)Cl

Canonical_SMILES COc1cc(Cl)ccc1OC[C@@H]1OCCN(C1)Cc1ccc(cc1)Cl

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

InChI_3D 1S/C19H21Cl2NO3/c1-23-19-10-16(21)6-7-18(19)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13H2,1H3/t17-/m1/s1

AuxInfo 1/0/N:17,1,2,4,5,6,3,13,15,7,18,14,19,8,11,12,16,9,10,24,25,20,22,21,23/E:(2,3)(4,5)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;;s13;s14;;s8;s16;s13s14s18;s15s16;s10s17;s9s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:1.735,-2.995,0;0,-2.995,0;1.0609,4.1816,0;1.735,-4.0002,0;0,-4.0002,0;.4178,4.9541,0;1.7513,6.0641,0;.8675,-2.4975,0;2.0459,4.3542,0;2.3944,5.2916,0;.8675,-4.5079,0;.7598,5.8993,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.7272,6.3977,0;.8675,-1.4975,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;3.3801,5.4599,0;2.6857,3.5856,0;.8675,-5.5079,0;.12,6.6679,0;2.1677,-2.7444,0;-.4326,-2.7444,0;.8888,3.7121,0;2.1688,-4.2489,0;-.4337,-4.2489,0;-.0747,4.8678,0;1.9255,6.5328,0;-.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;3.2583,6.5713,0;4.1961,6.2242,0;3.9007,6.8667,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.8092,2.4744,0;1.8708,2.8202,0;

Duplicates CHEMBL104099_p0;CHEMBL104550_p0;CHEMBL108122_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104099_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104099_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104099_p0.sdf

Formula	C₁₉H₂₁Cl₂NO₃
MW	382.29
InChIKey	NYKHMWVVGNMFGN-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	-73.77651
PM7_Total_Energy_ev	-4221.61209
PM7_Electronic_Energy_ev	-33532.52617
PM7_Dipole_Debye	3.81258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.12
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	365.4
PM7_COSMO_Volue_cubic_ang	447
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	9.12
PM7_Energy_Gap_ev	8.716
PM7_Global_Hardness_ev	4.358
PM7_Global_Softness_ev	0.22946305644791187
PM7_Chemical_Potential_ev	-4.762
PM7_Electronigativity_ev	4.762
PM7_Back_Donation_Energy_ev	-1.0895
PM7_Electrophilicity_ev	2.601726021110601
OPENEYE_Name	(2~{R},4~{S})-2-[(4-chloro-2-methoxy-phenoxy)methyl]-4-[(4-chlorophenyl)methyl]morpholine
SMILES	c1cc(ccc1CN2CCOC(C2)COc3ccc(cc3OC)Cl)Cl
Canonical_SMILES	COc1cc(Cl)ccc1OC[C@@H]1OCCN(C1)Cc1ccc(cc1)Cl
InChI	1/C19H21Cl2NO3/c1-23-19-10-16(21)6-7-18(19)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13H2,1H3
InChI_3D	1S/C19H21Cl2NO3/c1-23-19-10-16(21)6-7-18(19)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13H2,1H3/t17-/m1/s1
AuxInfo	1/0/N:17,1,2,4,5,6,3,13,15,7,18,14,19,8,11,12,16,9,10,24,25,20,22,21,23/E:(2,3)(4,5)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;;s13;s14;;s8;s16;s13s14s18;s15s16;s10s17;s9s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;/rC:1.735,-2.995,0;0,-2.995,0;1.0609,4.1816,0;1.735,-4.0002,0;0,-4.0002,0;.4178,4.9541,0;1.7513,6.0641,0;.8675,-2.4975,0;2.0459,4.3542,0;2.3944,5.2916,0;.8675,-4.5079,0;.7598,5.8993,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.7272,6.3977,0;.8675,-1.4975,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;3.3801,5.4599,0;2.6857,3.5856,0;.8675,-5.5079,0;.12,6.6679,0;2.1677,-2.7444,0;-.4326,-2.7444,0;.8888,3.7121,0;2.1688,-4.2489,0;-.4337,-4.2489,0;-.0747,4.8678,0;1.9255,6.5328,0;-.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;3.2583,6.5713,0;4.1961,6.2242,0;3.9007,6.8667,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.8092,2.4744,0;1.8708,2.8202,0;
Duplicates	CHEMBL104099_p0;CHEMBL104550_p0;CHEMBL108122_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104099_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104099_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104099_p0.sdf