CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105690_s0_p0 (5905)

Formula C₁₉H₂₂ClNO₃

MW 347.84

InChIKey HFMBOAIOLQWSNZ-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 3.51

logP 3.5663

PSA 30.93

MR 98.74

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.80656

PM7_Total_Energy_ev -3968.36157

PM7_Electronic_Energy_ev -30048.02067

PM7_Dipole_Debye 5.07318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.042

PM7_LUMO_Energy_ev -0.14

PM7_COSMO_Area_square_ang 380

PM7_COSMO_Volue_cubic_ang 417.3

PM7_Electron_Affinity_ev 0.14

PM7_Ionization_Energy_ev 9.042

PM7_Energy_Gap_ev 8.902

PM7_Global_Hardness_ev 4.451

PM7_Global_Softness_ev 0.2246686137946529

PM7_Chemical_Potential_ev -4.591

PM7_Electronigativity_ev 4.591

PM7_Back_Donation_Energy_ev -1.11275

PM7_Electrophilicity_ev 2.3677017524151878

OPENEYE_Name (2~{R},4~{S})-4-benzyl-2-[(3-chloro-5-methoxy-phenoxy)methyl]morpholine

SMILES c1ccc(cc1)CN2CCOC(C2)COc3cc(cc(c3)Cl)OC

Canonical_SMILES COc1cc(OC[C@@H]2OCCN(C2)Cc2ccccc2)cc(c1)Cl

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

InChI_3D 1S/C19H22ClNO3/c1-22-17-9-16(20)10-18(11-17)24-14-19-13-21(7-8-23-19)12-15-5-3-2-4-6-15/h2-6,9-11,19H,7-8,12-14H2,1H3/t19-/m1/s1

AuxInfo 1/0/N:17,1,2,3,4,5,13,15,7,8,6,18,14,19,9,12,10,11,16,24,20,22,21,23/E:(3,4)(5,6)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;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:.8675,-4.5079,0;0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;4.0183,4.6933,0;5.6473,4.0957,0;4.3154,2.9838,0;.8675,-2.4975,0;5.003,4.8673,0;3.6712,3.7554,0;5.3067,3.15,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.704,6.5734,0;.8675,-1.4975,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;5.346,5.8067,0;2.6857,3.5856,0;5.9476,2.3824,0;.8675,-5.0079,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;3.6978,5.0771,0;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;5.0874,6.8944,0;4.383,6.9567,0;4.3207,6.2524,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.8708,2.8202,0;2.8092,2.4744,0;

Duplicates CHEMBL105690_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105690_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105690_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105690_s0_p0.sdf

Formula	C₁₉H₂₂ClNO₃
MW	347.84
InChIKey	HFMBOAIOLQWSNZ-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	3.51
logP	3.5663
PSA	30.93
MR	98.74
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.80656
PM7_Total_Energy_ev	-3968.36157
PM7_Electronic_Energy_ev	-30048.02067
PM7_Dipole_Debye	5.07318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.042
PM7_LUMO_Energy_ev	-0.14
PM7_COSMO_Area_square_ang	380
PM7_COSMO_Volue_cubic_ang	417.3
PM7_Electron_Affinity_ev	0.14
PM7_Ionization_Energy_ev	9.042
PM7_Energy_Gap_ev	8.902
PM7_Global_Hardness_ev	4.451
PM7_Global_Softness_ev	0.2246686137946529
PM7_Chemical_Potential_ev	-4.591
PM7_Electronigativity_ev	4.591
PM7_Back_Donation_Energy_ev	-1.11275
PM7_Electrophilicity_ev	2.3677017524151878
OPENEYE_Name	(2~{R},4~{S})-4-benzyl-2-[(3-chloro-5-methoxy-phenoxy)methyl]morpholine
SMILES	c1ccc(cc1)CN2CCOC(C2)COc3cc(cc(c3)Cl)OC
Canonical_SMILES	COc1cc(OC[C@@H]2OCCN(C2)Cc2ccccc2)cc(c1)Cl
InChI	1/C19H22ClNO3/c1-22-17-9-16(20)10-18(11-17)24-14-19-13-21(7-8-23-19)12-15-5-3-2-4-6-15/h2-6,9-11,19H,7-8,12-14H2,1H3
InChI_3D	1S/C19H22ClNO3/c1-22-17-9-16(20)10-18(11-17)24-14-19-13-21(7-8-23-19)12-15-5-3-2-4-6-15/h2-6,9-11,19H,7-8,12-14H2,1H3/t19-/m1/s1
AuxInfo	1/0/N:17,1,2,3,4,5,13,15,7,8,6,18,14,19,9,12,10,11,16,24,20,22,21,23/E:(3,4)(5,6)/rA:46cCCCCCCCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d4s5;d6s7;s6d8;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:.8675,-4.5079,0;0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;4.0183,4.6933,0;5.6473,4.0957,0;4.3154,2.9838,0;.8675,-2.4975,0;5.003,4.8673,0;3.6712,3.7554,0;5.3067,3.15,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.704,6.5734,0;.8675,-1.4975,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;5.346,5.8067,0;2.6857,3.5856,0;5.9476,2.3824,0;.8675,-5.0079,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;3.6978,5.0771,0;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;5.0874,6.8944,0;4.383,6.9567,0;4.3207,6.2524,0;.3675,-1.4975,0;1.3675,-1.4975,0;1.8708,2.8202,0;2.8092,2.4744,0;
Duplicates	CHEMBL105690_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105690_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105690_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105690_s0_p0.sdf