CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104099_p7 (4237)

Formula C₁₉H₂₂Cl₂NO₃

MW 383.29

InChIKey NYKHMWVVGNMFGN-LPGYMZQANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 47

Number_Heavy_Atoms 25

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 4.35

logP 4.4339

PSA 32.13

MR 104.713

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 66.62793

PM7_Total_Energy_ev -4228.84961

PM7_Electronic_Energy_ev -33985.9248

PM7_Dipole_Debye 14.93282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.47

PM7_LUMO_Energy_ev -4.16

PM7_COSMO_Area_square_ang 372.42

PM7_COSMO_Volue_cubic_ang 450.59

PM7_Electron_Affinity_ev 4.16

PM7_Ionization_Energy_ev 11.47

PM7_Energy_Gap_ev 7.31

PM7_Global_Hardness_ev 3.655

PM7_Global_Softness_ev 0.27359781121751026

PM7_Chemical_Potential_ev -7.815

PM7_Electronigativity_ev 7.815

PM7_Back_Donation_Energy_ev -0.91375

PM7_Electrophilicity_ev 8.354887140902873

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

SMILES c1cc(ccc1C[NH+]2CCOC(C2)COc3ccc(cc3OC)Cl)Cl

Canonical_SMILES COc1cc(Cl)ccc1OC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)Cl

InChI 1/C19H21Cl2NO3/c1-23-19-10-16(21)6-7-18(19)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13H2,1H3/p+1/fC19H22Cl2NO3/h22H/q+1

InChI_3D 1S/C19H21Cl2NO3/c1-23-19-10-16(21)6-7-18(19)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13H2,1H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:17,1,2,4,5,6,3,13,15,7,18,14,19,8,11,12,16,9,10,24,25,20,22,21,23/E:(2,3)(4,5)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;;s13;s14;;s8;s16;s13s14s18;s15s16;s10s17;s9s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:3.6176,-2.4303,0;2.2875,-3.5442,0;1.0609,4.1816,0;4.263,-3.2009,0;2.9328,-4.3149,0;.4178,4.9541,0;1.7513,6.0641,0;2.6331,-2.6058,0;2.0459,4.3542,0;2.3944,5.2916,0;3.9239,-4.1471,0;.7598,5.8993,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.7272,6.3977,0;1.9911,-1.8392,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;3.3801,5.4599,0;2.6857,3.5856,0;4.5659,-4.9138,0;.12,6.6679,0;3.7884,-1.9603,0;1.7949,-3.6299,0;.8888,3.7121,0;4.7552,-3.1131,0;2.76,-4.784,0;-.0747,4.8678,0;1.9255,6.5328,0;-.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;3.2583,6.5713,0;4.1961,6.2242,0;3.9007,6.8667,0;1.6077,-2.1602,0;2.3744,-1.5181,0;2.8092,2.4744,0;1.8708,2.8202,0;.5465,-.8808,0;

Duplicates CHEMBL104099_p7;CHEMBL104550_p7;CHEMBL108122_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104099_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104099_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104099_p7.sdf

Formula	C₁₉H₂₂Cl₂NO₃
MW	383.29
InChIKey	NYKHMWVVGNMFGN-LPGYMZQANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	47
Number_Heavy_Atoms	25
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	4.35
logP	4.4339
PSA	32.13
MR	104.713
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	66.62793
PM7_Total_Energy_ev	-4228.84961
PM7_Electronic_Energy_ev	-33985.9248
PM7_Dipole_Debye	14.93282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.47
PM7_LUMO_Energy_ev	-4.16
PM7_COSMO_Area_square_ang	372.42
PM7_COSMO_Volue_cubic_ang	450.59
PM7_Electron_Affinity_ev	4.16
PM7_Ionization_Energy_ev	11.47
PM7_Energy_Gap_ev	7.31
PM7_Global_Hardness_ev	3.655
PM7_Global_Softness_ev	0.27359781121751026
PM7_Chemical_Potential_ev	-7.815
PM7_Electronigativity_ev	7.815
PM7_Back_Donation_Energy_ev	-0.91375
PM7_Electrophilicity_ev	8.354887140902873
OPENEYE_Name	(2~{R},4~{S})-2-[(4-chloro-2-methoxy-phenoxy)methyl]-4-[(4-chlorophenyl)methyl]morpholin-4-ium
SMILES	c1cc(ccc1C[NH+]2CCOC(C2)COc3ccc(cc3OC)Cl)Cl
Canonical_SMILES	COc1cc(Cl)ccc1OC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)Cl
InChI	1/C19H21Cl2NO3/c1-23-19-10-16(21)6-7-18(19)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13H2,1H3/p+1/fC19H22Cl2NO3/h22H/q+1
InChI_3D	1S/C19H21Cl2NO3/c1-23-19-10-16(21)6-7-18(19)25-13-17-12-22(8-9-24-17)11-14-2-4-15(20)5-3-14/h2-7,10,17H,8-9,11-13H2,1H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:17,1,2,4,5,6,3,13,15,7,18,14,19,8,11,12,16,9,10,24,25,20,22,21,23/E:(2,3)(4,5)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;s1d2;s3;s7d9;s4d5;s6d7;;;s13;s14;;s8;s16;s13s14s18;s15s16;s10s17;s9s19;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;/rC:3.6176,-2.4303,0;2.2875,-3.5442,0;1.0609,4.1816,0;4.263,-3.2009,0;2.9328,-4.3149,0;.4178,4.9541,0;1.7513,6.0641,0;2.6331,-2.6058,0;2.0459,4.3542,0;2.3944,5.2916,0;3.9239,-4.1471,0;.7598,5.8993,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.7272,6.3977,0;1.9911,-1.8392,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;3.3801,5.4599,0;2.6857,3.5856,0;4.5659,-4.9138,0;.12,6.6679,0;3.7884,-1.9603,0;1.7949,-3.6299,0;.8888,3.7121,0;4.7552,-3.1131,0;2.76,-4.784,0;-.0747,4.8678,0;1.9255,6.5328,0;-.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;3.2583,6.5713,0;4.1961,6.2242,0;3.9007,6.8667,0;1.6077,-2.1602,0;2.3744,-1.5181,0;2.8092,2.4744,0;1.8708,2.8202,0;.5465,-.8808,0;
Duplicates	CHEMBL104099_p7;CHEMBL104550_p7;CHEMBL108122_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104099_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104099_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104099_p7.sdf