CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104378_s0_p7 (4550)

Formula C₁₉H₂₃ClNO₂S

MW 364.91

InChIKey HAKGQTIMTQSQHY-ITYFRPTKNA-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 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.4938

PSA 48.2

MR 104.932

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.94594

PM7_Total_Energy_ev -3857.27215

PM7_Electronic_Energy_ev -29816.27875

PM7_Dipole_Debye 10.79922

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.765

PM7_LUMO_Energy_ev -4.178

PM7_COSMO_Area_square_ang 385.44

PM7_COSMO_Volue_cubic_ang 438.58

PM7_Electron_Affinity_ev 4.178

PM7_Ionization_Energy_ev 10.765

PM7_Energy_Gap_ev 6.587

PM7_Global_Hardness_ev 3.2935

PM7_Global_Softness_ev 0.3036283588887202

PM7_Chemical_Potential_ev -7.4715

PM7_Electronigativity_ev 7.4715

PM7_Back_Donation_Energy_ev -0.823375

PM7_Electrophilicity_ev 8.474770343100046

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

SMILES c1ccc(c(c1)OC)SCC2C[NH+](CCO2)Cc3ccc(cc3)Cl

Canonical_SMILES COc1ccccc1SC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)Cl

InChI 1/C19H22ClNO2S/c1-22-18-4-2-3-5-19(18)24-14-17-13-21(10-11-23-17)12-15-6-8-16(20)9-7-15/h2-9,17H,10-14H2,1H3/p+1/fC19H23ClNO2S/h21H/q+1

InChI_3D 1S/C19H22ClNO2S/c1-22-18-4-2-3-5-19(18)24-14-17-13-21(10-11-23-17)12-15-6-8-16(20)9-7-15/h2-9,17H,10-14H2,1H3/p+1/t17-/m1/s1

AuxInfo 1/1/N:17,1,2,5,6,3,4,7,8,13,15,18,14,19,9,12,16,10,11,24,20,22,21,23/E:(6,7)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;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:5.6524,4.0967,0;5.3094,3.1573,0;3.6176,-2.4303,0;2.2875,-3.5442,0;5.0149,4.8672,0;4.3188,2.9867,0;4.263,-3.2009,0;2.9328,-4.3149,0;2.6331,-2.6058,0;4.0242,4.6965,0;3.6712,3.7554,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.4008,5.3001,0;1.9911,-1.8392,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;3.3868,5.467,0;2.6857,3.5856,0;4.5659,-4.9138,0;6.1452,4.1816,0;5.6299,2.7735,0;3.7884,-1.9603,0;1.7949,-3.6299,0;5.1884,5.3361,0;4.1473,2.517,0;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;2.4842,4.8071,0;2.3173,5.7931,0;1.9078,5.2167,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;.5465,-.8808,0;

Duplicates CHEMBL104378_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104378_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104378_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104378_s0_p7.sdf

Formula	C₁₉H₂₃ClNO₂S
MW	364.91
InChIKey	HAKGQTIMTQSQHY-ITYFRPTKNA-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	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.4938
PSA	48.2
MR	104.932
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.94594
PM7_Total_Energy_ev	-3857.27215
PM7_Electronic_Energy_ev	-29816.27875
PM7_Dipole_Debye	10.79922
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.765
PM7_LUMO_Energy_ev	-4.178
PM7_COSMO_Area_square_ang	385.44
PM7_COSMO_Volue_cubic_ang	438.58
PM7_Electron_Affinity_ev	4.178
PM7_Ionization_Energy_ev	10.765
PM7_Energy_Gap_ev	6.587
PM7_Global_Hardness_ev	3.2935
PM7_Global_Softness_ev	0.3036283588887202
PM7_Chemical_Potential_ev	-7.4715
PM7_Electronigativity_ev	7.4715
PM7_Back_Donation_Energy_ev	-0.823375
PM7_Electrophilicity_ev	8.474770343100046
OPENEYE_Name	(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2-methoxyphenyl)sulfanylmethyl]morpholin-4-ium
SMILES	c1ccc(c(c1)OC)SCC2C[NH+](CCO2)Cc3ccc(cc3)Cl
Canonical_SMILES	COc1ccccc1SC[C@@H]1OCC[N@@H+](C1)Cc1ccc(cc1)Cl
InChI	1/C19H22ClNO2S/c1-22-18-4-2-3-5-19(18)24-14-17-13-21(10-11-23-17)12-15-6-8-16(20)9-7-15/h2-9,17H,10-14H2,1H3/p+1/fC19H23ClNO2S/h21H/q+1
InChI_3D	1S/C19H22ClNO2S/c1-22-18-4-2-3-5-19(18)24-14-17-13-21(10-11-23-17)12-15-6-8-16(20)9-7-15/h2-9,17H,10-14H2,1H3/p+1/t17-/m1/s1
AuxInfo	1/1/N:17,1,2,5,6,3,4,7,8,13,15,18,14,19,9,12,16,10,11,24,20,22,21,23/E:(6,7)(8,9)/F:m/E:m/rA:47cCCCCCCCCCCCCCCCCCCCN+OOSClHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;s7d8;;;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:5.6524,4.0967,0;5.3094,3.1573,0;3.6176,-2.4303,0;2.2875,-3.5442,0;5.0149,4.8672,0;4.3188,2.9867,0;4.263,-3.2009,0;2.9328,-4.3149,0;2.6331,-2.6058,0;4.0242,4.6965,0;3.6712,3.7554,0;3.9239,-4.1471,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.4008,5.3001,0;1.9911,-1.8392,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;3.3868,5.467,0;2.6857,3.5856,0;4.5659,-4.9138,0;6.1452,4.1816,0;5.6299,2.7735,0;3.7884,-1.9603,0;1.7949,-3.6299,0;5.1884,5.3361,0;4.1473,2.517,0;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;2.4842,4.8071,0;2.3173,5.7931,0;1.9078,5.2167,0;1.6077,-2.1602,0;2.3744,-1.5181,0;1.8708,2.8202,0;2.8092,2.4744,0;.5465,-.8808,0;
Duplicates	CHEMBL104378_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104378_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104378_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104378_s0_p7.sdf