CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105894_s0_p7 (6150)

Formula C₂₀H₂₄Cl₂NO₃

MW 397.32

InChIKey RJAGGCQGMGXWCT-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 50.32897

PM7_Total_Energy_ev -4379.03822

PM7_Electronic_Energy_ev -38563.28056

PM7_Dipole_Debye 9.46788

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.549

PM7_LUMO_Energy_ev -4.176

PM7_COSMO_Area_square_ang 344.17

PM7_COSMO_Volue_cubic_ang 472.96

PM7_Electron_Affinity_ev 4.176

PM7_Ionization_Energy_ev 11.549

PM7_Energy_Gap_ev 7.373

PM7_Global_Hardness_ev 3.6865

PM7_Global_Softness_ev 0.27126000271260003

PM7_Chemical_Potential_ev -7.8625

PM7_Electronigativity_ev 7.8625

PM7_Back_Donation_Energy_ev -0.921625

PM7_Electrophilicity_ev 8.384498338532483

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

SMILES c1ccc(c(c1)OCC2C[NH+](CCO2)Cc3ccc(cc3Cl)Cl)OCC

Canonical_SMILES CCOc1ccccc1OC[C@@H]1OCC[N@H+](C1)Cc1ccc(cc1Cl)Cl

InChI 1/C20H23Cl2NO3/c1-2-24-19-5-3-4-6-20(19)26-14-17-13-23(9-10-25-17)12-15-7-8-16(21)11-18(15)22/h3-8,11,17H,2,9-10,12-14H2,1H3/p+1/fC20H24Cl2NO3/h23H/q+1

InChI_3D 1S/C20H23Cl2NO3/c1-2-24-19-5-3-4-6-20(19)26-14-17-13-23(9-10-25-17)12-15-7-8-16(21)11-18(15)22/h3-8,11,17H,2,9-10,12-14H2,1H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:17,20,2,1,5,4,3,6,13,15,7,18,14,19,8,11,16,12,10,9,25,26,21,24,22,23/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;;s13;s14;;s8;s16;s17;s13s14s18;s15s16;s9s19;s10s20;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:5.0382,2.4469,0;5.3895,3.3833,0;2.2856,-3.5491,0;4.0527,2.2772,0;4.7486,4.1577,0;2.9277,-4.3158,0;4.2612,-3.2056,0;2.6331,-2.6058,0;3.4119,3.0517,0;3.7566,3.9958,0;3.9137,-4.1488,0;3.6227,-2.4293,0;;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;4.5523,-4.9183,0;3.9684,-1.491,0;5.357,2.0617,0;5.8826,3.466,0;1.793,-3.6347,0;3.8792,1.8083,0;4.9243,4.6259,0;2.7548,-4.7849,0;4.7541,-3.1222,0;-.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 CHEMBL105894_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105894_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105894_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105894_s0_p7.sdf

Formula	C₂₀H₂₄Cl₂NO₃
MW	397.32
InChIKey	RJAGGCQGMGXWCT-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	50.32897
PM7_Total_Energy_ev	-4379.03822
PM7_Electronic_Energy_ev	-38563.28056
PM7_Dipole_Debye	9.46788
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.549
PM7_LUMO_Energy_ev	-4.176
PM7_COSMO_Area_square_ang	344.17
PM7_COSMO_Volue_cubic_ang	472.96
PM7_Electron_Affinity_ev	4.176
PM7_Ionization_Energy_ev	11.549
PM7_Energy_Gap_ev	7.373
PM7_Global_Hardness_ev	3.6865
PM7_Global_Softness_ev	0.27126000271260003
PM7_Chemical_Potential_ev	-7.8625
PM7_Electronigativity_ev	7.8625
PM7_Back_Donation_Energy_ev	-0.921625
PM7_Electrophilicity_ev	8.384498338532483
OPENEYE_Name	(2~{R},4~{R})-4-[(2,4-dichlorophenyl)methyl]-2-[(2-ethoxyphenoxy)methyl]morpholin-4-ium
SMILES	c1ccc(c(c1)OCC2C[NH+](CCO2)Cc3ccc(cc3Cl)Cl)OCC
Canonical_SMILES	CCOc1ccccc1OC[C@@H]1OCC[N@H+](C1)Cc1ccc(cc1Cl)Cl
InChI	1/C20H23Cl2NO3/c1-2-24-19-5-3-4-6-20(19)26-14-17-13-23(9-10-25-17)12-15-7-8-16(21)11-18(15)22/h3-8,11,17H,2,9-10,12-14H2,1H3/p+1/fC20H24Cl2NO3/h23H/q+1
InChI_3D	1S/C20H23Cl2NO3/c1-2-24-19-5-3-4-6-20(19)26-14-17-13-23(9-10-25-17)12-15-7-8-16(21)11-18(15)22/h3-8,11,17H,2,9-10,12-14H2,1H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:17,20,2,1,5,4,3,6,13,15,7,18,14,19,8,11,16,12,10,9,25,26,21,24,22,23/F:m/rA:50cCCCCCCCCCCCCCCCCCCCCN+OOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;;s13;s14;;s8;s16;s17;s13s14s18;s15s16;s9s19;s10s20;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:5.0382,2.4469,0;5.3895,3.3833,0;2.2856,-3.5491,0;4.0527,2.2772,0;4.7486,4.1577,0;2.9277,-4.3158,0;4.2612,-3.2056,0;2.6331,-2.6058,0;3.4119,3.0517,0;3.7566,3.9958,0;3.9137,-4.1488,0;3.6227,-2.4293,0;;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;4.5523,-4.9183,0;3.9684,-1.491,0;5.357,2.0617,0;5.8826,3.466,0;1.793,-3.6347,0;3.8792,1.8083,0;4.9243,4.6259,0;2.7548,-4.7849,0;4.7541,-3.1222,0;-.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	CHEMBL105894_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105894_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105894_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105750-0000105999/CHEMBL105894_s0_p7.sdf