CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105696_s0_p0 (5913)

Formula C₂₀H₂₃Cl₂NO₃

MW 396.31

InChIKey VHJMRCGUSHKFIX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 51

Rotat_Bonds 7

Unbranched_Chain 3

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 4.75

logP 4.6098

PSA 30.93

MR 108.557

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.67898

PM7_Total_Energy_ev -4371.68106

PM7_Electronic_Energy_ev -35785.89554

PM7_Dipole_Debye 2.62748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.114

PM7_LUMO_Energy_ev -0.347

PM7_COSMO_Area_square_ang 382.78

PM7_COSMO_Volue_cubic_ang 469.88

PM7_Electron_Affinity_ev 0.347

PM7_Ionization_Energy_ev 9.114

PM7_Energy_Gap_ev 8.767

PM7_Global_Hardness_ev 4.3835

PM7_Global_Softness_ev 0.22812820805292575

PM7_Chemical_Potential_ev -4.7305

PM7_Electronigativity_ev 4.7305

PM7_Back_Donation_Energy_ev -1.095875

PM7_Electrophilicity_ev 2.5524843447017225

OPENEYE_Name (2~{R},4~{S})-2-[(5-chloro-2-ethoxy-phenoxy)methyl]-4-[(4-chlorophenyl)methyl]morpholine

SMILES c1cc(ccc1CN2CCOC(C2)COc3cc(ccc3OCC)Cl)Cl

Canonical_SMILES CCOc1ccc(cc1OC[C@@H]1OCCN(C1)Cc1ccc(cc1)Cl)Cl

InChI 1/C20H23Cl2NO3/c1-2-24-19-8-7-17(22)11-20(19)26-14-18-13-23(9-10-25-18)12-15-3-5-16(21)6-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3

InChI_3D 1S/C20H23Cl2NO3/c1-2-24-19-8-7-17(22)11-20(19)26-14-18-13-23(9-10-25-18)12-15-3-5-16(21)6-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3/t18-/m1/s1

AuxInfo 1/0/N:17,20,1,2,4,5,6,3,13,15,7,18,14,19,8,11,12,16,9,10,25,26,21,24,22,23/E:(3,4)(5,6)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;;s13;s14;;s8;s16;s17;s13s14s18;s15s16;s10s19;s9s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:1.735,-2.995,0;0,-2.995,0;5.003,4.8673,0;1.735,-4.0002,0;0,-4.0002,0;5.6473,4.0957,0;4.3154,2.9838,0;.8675,-2.4975,0;4.0183,4.6933,0;3.6712,3.7554,0;.8675,-4.5079,0;5.3067,3.15,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.4069,5.1185,0;.8675,-1.4975,0;2.34,2.6473,0;2.3922,5.2897,0;.8675,-.4975,0;.8675,1.5129,0;2.6857,3.5856,0;3.3774,5.4609,0;.8675,-5.5079,0;5.9476,2.3824,0;2.1677,-2.7444,0;-.4326,-2.7444,0;5.1745,5.337,0;2.1688,-4.2489,0;-.4337,-4.2489,0;6.1396,4.1828,0;4.1419,2.5149,0;-.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;1.4925,4.6259,0;1.3213,5.6111,0;.9143,5.0329,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.8092,2.4744,0;1.8708,2.8202,0;2.3066,5.7823,0;2.4778,4.7971,0;

Duplicates CHEMBL105696_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105696_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105696_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105696_s0_p0.sdf

Formula	C₂₀H₂₃Cl₂NO₃
MW	396.31
InChIKey	VHJMRCGUSHKFIX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	51
Rotat_Bonds	7
Unbranched_Chain	3
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	4.75
logP	4.6098
PSA	30.93
MR	108.557
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.67898
PM7_Total_Energy_ev	-4371.68106
PM7_Electronic_Energy_ev	-35785.89554
PM7_Dipole_Debye	2.62748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.114
PM7_LUMO_Energy_ev	-0.347
PM7_COSMO_Area_square_ang	382.78
PM7_COSMO_Volue_cubic_ang	469.88
PM7_Electron_Affinity_ev	0.347
PM7_Ionization_Energy_ev	9.114
PM7_Energy_Gap_ev	8.767
PM7_Global_Hardness_ev	4.3835
PM7_Global_Softness_ev	0.22812820805292575
PM7_Chemical_Potential_ev	-4.7305
PM7_Electronigativity_ev	4.7305
PM7_Back_Donation_Energy_ev	-1.095875
PM7_Electrophilicity_ev	2.5524843447017225
OPENEYE_Name	(2~{R},4~{S})-2-[(5-chloro-2-ethoxy-phenoxy)methyl]-4-[(4-chlorophenyl)methyl]morpholine
SMILES	c1cc(ccc1CN2CCOC(C2)COc3cc(ccc3OCC)Cl)Cl
Canonical_SMILES	CCOc1ccc(cc1OC[C@@H]1OCCN(C1)Cc1ccc(cc1)Cl)Cl
InChI	1/C20H23Cl2NO3/c1-2-24-19-8-7-17(22)11-20(19)26-14-18-13-23(9-10-25-18)12-15-3-5-16(21)6-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3
InChI_3D	1S/C20H23Cl2NO3/c1-2-24-19-8-7-17(22)11-20(19)26-14-18-13-23(9-10-25-18)12-15-3-5-16(21)6-4-15/h3-8,11,18H,2,9-10,12-14H2,1H3/t18-/m1/s1
AuxInfo	1/0/N:17,20,1,2,4,5,6,3,13,15,7,18,14,19,8,11,12,16,9,10,25,26,21,24,22,23/E:(3,4)(5,6)/rA:49cCCCCCCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;;s13;s14;;s8;s16;s17;s13s14s18;s15s16;s10s19;s9s20;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;/rC:1.735,-2.995,0;0,-2.995,0;5.003,4.8673,0;1.735,-4.0002,0;0,-4.0002,0;5.6473,4.0957,0;4.3154,2.9838,0;.8675,-2.4975,0;4.0183,4.6933,0;3.6712,3.7554,0;.8675,-4.5079,0;5.3067,3.15,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.4069,5.1185,0;.8675,-1.4975,0;2.34,2.6473,0;2.3922,5.2897,0;.8675,-.4975,0;.8675,1.5129,0;2.6857,3.5856,0;3.3774,5.4609,0;.8675,-5.5079,0;5.9476,2.3824,0;2.1677,-2.7444,0;-.4326,-2.7444,0;5.1745,5.337,0;2.1688,-4.2489,0;-.4337,-4.2489,0;6.1396,4.1828,0;4.1419,2.5149,0;-.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;1.4925,4.6259,0;1.3213,5.6111,0;.9143,5.0329,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.8092,2.4744,0;1.8708,2.8202,0;2.3066,5.7823,0;2.4778,4.7971,0;
Duplicates	CHEMBL105696_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105696_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105696_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105696_s0_p0.sdf