CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105690_s0_p7 (5906)

Formula C₁₉H₂₃ClNO₃

MW 348.85

InChIKey HFMBOAIOLQWSNZ-MOWWDRDWNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 24

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 3.51

logP 3.7805

PSA 32.13

MR 99.7027

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.05221

PM7_Total_Energy_ev -3975.56637

PM7_Electronic_Energy_ev -30549.78507

PM7_Dipole_Debye 17.28562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.316

PM7_LUMO_Energy_ev -4.109

PM7_COSMO_Area_square_ang 376.21

PM7_COSMO_Volue_cubic_ang 420.73

PM7_Electron_Affinity_ev 4.109

PM7_Ionization_Energy_ev 11.316

PM7_Energy_Gap_ev 7.207

PM7_Global_Hardness_ev 3.6035

PM7_Global_Softness_ev 0.2775079783543777

PM7_Chemical_Potential_ev -7.7125

PM7_Electronigativity_ev 7.7125

PM7_Back_Donation_Energy_ev -0.900875

PM7_Electrophilicity_ev 8.253455841542944

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

SMILES c1ccc(cc1)C[NH+]2CCOC(C2)COc3cc(cc(c3)Cl)OC

Canonical_SMILES COc1cc(OC[C@@H]2OCC[N@@H+](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/p+1/fC19H23ClNO3/h21H/q+1

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/p+1/t19-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:3.9239,-4.1471,0;2.9394,-4.3227,0;4.2696,-3.2087,0;2.294,-3.552,0;3.6242,-2.4381,0;4.0183,4.6933,0;5.6473,4.0957,0;4.3154,2.9838,0;2.6331,-2.6058,0;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;1.9911,-1.8392,0;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;4.2449,-4.5305,0;2.7686,-4.7926,0;4.7622,-3.1231,0;1.8018,-3.6398,0;3.797,-1.9689,0;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;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;.5465,-.8808,0;

Duplicates CHEMBL105690_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105690_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105690_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105690_s0_p7.sdf

Formula	C₁₉H₂₃ClNO₃
MW	348.85
InChIKey	HFMBOAIOLQWSNZ-MOWWDRDWNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	24
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	3.51
logP	3.7805
PSA	32.13
MR	99.7027
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.05221
PM7_Total_Energy_ev	-3975.56637
PM7_Electronic_Energy_ev	-30549.78507
PM7_Dipole_Debye	17.28562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.316
PM7_LUMO_Energy_ev	-4.109
PM7_COSMO_Area_square_ang	376.21
PM7_COSMO_Volue_cubic_ang	420.73
PM7_Electron_Affinity_ev	4.109
PM7_Ionization_Energy_ev	11.316
PM7_Energy_Gap_ev	7.207
PM7_Global_Hardness_ev	3.6035
PM7_Global_Softness_ev	0.2775079783543777
PM7_Chemical_Potential_ev	-7.7125
PM7_Electronigativity_ev	7.7125
PM7_Back_Donation_Energy_ev	-0.900875
PM7_Electrophilicity_ev	8.253455841542944
OPENEYE_Name	(2~{R},4~{S})-4-benzyl-2-[(3-chloro-5-methoxy-phenoxy)methyl]morpholin-4-ium
SMILES	c1ccc(cc1)C[NH+]2CCOC(C2)COc3cc(cc(c3)Cl)OC
Canonical_SMILES	COc1cc(OC[C@@H]2OCC[N@@H+](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/p+1/fC19H23ClNO3/h21H/q+1
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/p+1/t19-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHHHHHH/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;s20;/rC:3.9239,-4.1471,0;2.9394,-4.3227,0;4.2696,-3.2087,0;2.294,-3.552,0;3.6242,-2.4381,0;4.0183,4.6933,0;5.6473,4.0957,0;4.3154,2.9838,0;2.6331,-2.6058,0;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;1.9911,-1.8392,0;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;4.2449,-4.5305,0;2.7686,-4.7926,0;4.7622,-3.1231,0;1.8018,-3.6398,0;3.797,-1.9689,0;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;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;.5465,-.8808,0;
Duplicates	CHEMBL105690_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105690_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105690_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105690_s0_p7.sdf