CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105696_s0_p7 (5914)

Formula C₂₀H₂₄Cl₂NO₃

MW 397.32

InChIKey VHJMRCGUSHKFIX-KMPRBQBHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 26

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 4.75

logP 4.824

PSA 32.13

MR 109.52

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.32415

PM7_Total_Energy_ev -4378.87922

PM7_Electronic_Energy_ev -35817.63999

PM7_Dipole_Debye 14.67595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.977

PM7_LUMO_Energy_ev -4.193

PM7_COSMO_Area_square_ang 392.69

PM7_COSMO_Volue_cubic_ang 476.67

PM7_Electron_Affinity_ev 4.193

PM7_Ionization_Energy_ev 10.977

PM7_Energy_Gap_ev 6.784

PM7_Global_Hardness_ev 3.392

PM7_Global_Softness_ev 0.294811320754717

PM7_Chemical_Potential_ev -7.585

PM7_Electronigativity_ev 7.585

PM7_Back_Donation_Energy_ev -0.848

PM7_Electrophilicity_ev 8.480575619103774

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

SMILES c1cc(ccc1C[NH+]2CCOC(C2)COc3cc(ccc3OCC)Cl)Cl

Canonical_SMILES CCOc1ccc(cc1OC[C@@H]1OCC[N@@H+](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/p+1/fC20H24Cl2NO3/h23H/q+1

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/p+1/t18-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:3.6176,-2.4303,0;2.2875,-3.5442,0;5.003,4.8673,0;4.263,-3.2009,0;2.9328,-4.3149,0;5.6473,4.0957,0;4.3154,2.9838,0;2.6331,-2.6058,0;4.0183,4.6933,0;3.6712,3.7554,0;3.9239,-4.1471,0;5.3067,3.15,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.4069,5.1185,0;1.9911,-1.8392,0;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;4.5659,-4.9138,0;5.9476,2.3824,0;3.7884,-1.9603,0;1.7949,-3.6299,0;5.1745,5.337,0;4.7552,-3.1131,0;2.76,-4.784,0;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;1.6077,-2.1602,0;2.3744,-1.5181,0;2.8092,2.4744,0;1.8708,2.8202,0;2.3066,5.7823,0;2.4778,4.7971,0;.5465,-.8808,0;

Duplicates CHEMBL105696_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105696_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105696_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105696_s0_p7.sdf

Formula	C₂₀H₂₄Cl₂NO₃
MW	397.32
InChIKey	VHJMRCGUSHKFIX-KMPRBQBHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	26
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	4.75
logP	4.824
PSA	32.13
MR	109.52
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.32415
PM7_Total_Energy_ev	-4378.87922
PM7_Electronic_Energy_ev	-35817.63999
PM7_Dipole_Debye	14.67595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.977
PM7_LUMO_Energy_ev	-4.193
PM7_COSMO_Area_square_ang	392.69
PM7_COSMO_Volue_cubic_ang	476.67
PM7_Electron_Affinity_ev	4.193
PM7_Ionization_Energy_ev	10.977
PM7_Energy_Gap_ev	6.784
PM7_Global_Hardness_ev	3.392
PM7_Global_Softness_ev	0.294811320754717
PM7_Chemical_Potential_ev	-7.585
PM7_Electronigativity_ev	7.585
PM7_Back_Donation_Energy_ev	-0.848
PM7_Electrophilicity_ev	8.480575619103774
OPENEYE_Name	(2~{R},4~{S})-2-[(5-chloro-2-ethoxy-phenoxy)methyl]-4-[(4-chlorophenyl)methyl]morpholin-4-ium
SMILES	c1cc(ccc1C[NH+]2CCOC(C2)COc3cc(ccc3OCC)Cl)Cl
Canonical_SMILES	CCOc1ccc(cc1OC[C@@H]1OCC[N@@H+](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/p+1/fC20H24Cl2NO3/h23H/q+1
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/p+1/t18-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHH/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;s21;/rC:3.6176,-2.4303,0;2.2875,-3.5442,0;5.003,4.8673,0;4.263,-3.2009,0;2.9328,-4.3149,0;5.6473,4.0957,0;4.3154,2.9838,0;2.6331,-2.6058,0;4.0183,4.6933,0;3.6712,3.7554,0;3.9239,-4.1471,0;5.3067,3.15,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;1.4069,5.1185,0;1.9911,-1.8392,0;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;4.5659,-4.9138,0;5.9476,2.3824,0;3.7884,-1.9603,0;1.7949,-3.6299,0;5.1745,5.337,0;4.7552,-3.1131,0;2.76,-4.784,0;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;1.6077,-2.1602,0;2.3744,-1.5181,0;2.8092,2.4744,0;1.8708,2.8202,0;2.3066,5.7823,0;2.4778,4.7971,0;.5465,-.8808,0;
Duplicates	CHEMBL105696_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105696_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105696_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105696_s0_p7.sdf