CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106599_s0_p7 (6975)

Formula C₂₀H₂₅ClNO₃

MW 362.88

InChIKey AXFYZIQGQSZFPB-DZGKMFDPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 3

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 4.13

logP 4.1706

PSA 32.13

MR 104.51

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.64396

PM7_Total_Energy_ev -4125.43544

PM7_Electronic_Energy_ev -34599.03229

PM7_Dipole_Debye 11.08281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.674

PM7_LUMO_Energy_ev -4.062

PM7_COSMO_Area_square_ang 355.12

PM7_COSMO_Volue_cubic_ang 447.67

PM7_Electron_Affinity_ev 4.062

PM7_Ionization_Energy_ev 11.674

PM7_Energy_Gap_ev 7.612

PM7_Global_Hardness_ev 3.806

PM7_Global_Softness_ev 0.2627430373095113

PM7_Chemical_Potential_ev -7.868

PM7_Electronigativity_ev 7.868

PM7_Back_Donation_Energy_ev -0.9515

PM7_Electrophilicity_ev 8.132609563846557

OPENEYE_Name (2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2-ethoxyphenoxy)methyl]morpholin-4-ium

SMILES c1ccc(c(c1)OCC2C[NH+](CCO2)Cc3ccc(cc3)Cl)OCC

Canonical_SMILES CCOc1ccccc1OC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)Cl

InChI 1/C20H24ClNO3/c1-2-23-19-5-3-4-6-20(19)25-15-18-14-22(11-12-24-18)13-16-7-9-17(21)10-8-16/h3-10,18H,2,11-15H2,1H3/p+1/fC20H25ClNO3/h22H/q+1

InChI_3D 1S/C20H24ClNO3/c1-2-23-19-5-3-4-6-20(19)25-15-18-14-22(11-12-24-18)13-16-7-9-17(21)10-8-16/h3-10,18H,2,11-15H2,1H3/p+1/t18-/m1/s1

AuxInfo 1/1/N:17,20,2,1,6,5,3,4,7,8,13,15,18,14,19,9,12,16,11,10,25,21,24,22,23/E:(7,8)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s13;s14;;s9;s16;s17;s13s14s18;s15s16;s10s19;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:5.0382,2.4469,0;5.3895,3.3833,0;3.6176,-2.4303,0;2.2875,-3.5442,0;4.0527,2.2772,0;4.7486,4.1577,0;4.263,-3.2009,0;2.9328,-4.3149,0;2.6331,-2.6058,0;3.4119,3.0517,0;3.7566,3.9958,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.8161,6.6409,0;1.9911,-1.8392,0;2.0807,1.9435,0;3.4676,5.7036,0;.8675,-.4975,0;.8675,1.5129,0;2.4264,2.8819,0;3.1191,4.7663,0;4.5659,-4.9138,0;5.357,2.0617,0;5.8826,3.466,0;3.7884,-1.9603,0;1.7949,-3.6299,0;3.8792,1.8083,0;4.9243,4.6259,0;4.7552,-3.1131,0;2.76,-4.784,0;-.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;3.3474,6.8152,0;4.2847,6.4667,0;3.9903,7.1096,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.6115,2.1164,0;2.5499,1.7707,0;2.9989,5.8778,0;3.9363,5.5294,0;.5465,-.8808,0;

Duplicates CHEMBL106599_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106599_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106599_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106599_s0_p7.sdf

Formula	C₂₀H₂₅ClNO₃
MW	362.88
InChIKey	AXFYZIQGQSZFPB-DZGKMFDPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	3
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	4.13
logP	4.1706
PSA	32.13
MR	104.51
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.64396
PM7_Total_Energy_ev	-4125.43544
PM7_Electronic_Energy_ev	-34599.03229
PM7_Dipole_Debye	11.08281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.674
PM7_LUMO_Energy_ev	-4.062
PM7_COSMO_Area_square_ang	355.12
PM7_COSMO_Volue_cubic_ang	447.67
PM7_Electron_Affinity_ev	4.062
PM7_Ionization_Energy_ev	11.674
PM7_Energy_Gap_ev	7.612
PM7_Global_Hardness_ev	3.806
PM7_Global_Softness_ev	0.2627430373095113
PM7_Chemical_Potential_ev	-7.868
PM7_Electronigativity_ev	7.868
PM7_Back_Donation_Energy_ev	-0.9515
PM7_Electrophilicity_ev	8.132609563846557
OPENEYE_Name	(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2-ethoxyphenoxy)methyl]morpholin-4-ium
SMILES	c1ccc(c(c1)OCC2C[NH+](CCO2)Cc3ccc(cc3)Cl)OCC
Canonical_SMILES	CCOc1ccccc1OC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)Cl
InChI	1/C20H24ClNO3/c1-2-23-19-5-3-4-6-20(19)25-15-18-14-22(11-12-24-18)13-16-7-9-17(21)10-8-16/h3-10,18H,2,11-15H2,1H3/p+1/fC20H25ClNO3/h22H/q+1
InChI_3D	1S/C20H24ClNO3/c1-2-23-19-5-3-4-6-20(19)25-15-18-14-22(11-12-24-18)13-16-7-9-17(21)10-8-16/h3-10,18H,2,11-15H2,1H3/p+1/t18-/m1/s1
AuxInfo	1/1/N:17,20,2,1,6,5,3,4,7,8,13,15,18,14,19,9,12,16,11,10,25,21,24,22,23/E:(7,8)(9,10)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;s13;s14;;s9;s16;s17;s13s14s18;s15s16;s10s19;s11s20;s12;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:5.0382,2.4469,0;5.3895,3.3833,0;3.6176,-2.4303,0;2.2875,-3.5442,0;4.0527,2.2772,0;4.7486,4.1577,0;4.263,-3.2009,0;2.9328,-4.3149,0;2.6331,-2.6058,0;3.4119,3.0517,0;3.7566,3.9958,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.8161,6.6409,0;1.9911,-1.8392,0;2.0807,1.9435,0;3.4676,5.7036,0;.8675,-.4975,0;.8675,1.5129,0;2.4264,2.8819,0;3.1191,4.7663,0;4.5659,-4.9138,0;5.357,2.0617,0;5.8826,3.466,0;3.7884,-1.9603,0;1.7949,-3.6299,0;3.8792,1.8083,0;4.9243,4.6259,0;4.7552,-3.1131,0;2.76,-4.784,0;-.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;3.3474,6.8152,0;4.2847,6.4667,0;3.9903,7.1096,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.6115,2.1164,0;2.5499,1.7707,0;2.9989,5.8778,0;3.9363,5.5294,0;.5465,-.8808,0;
Duplicates	CHEMBL106599_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106599_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106599_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106599_s0_p7.sdf