CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104378_s0_p0 (4549)

Formula C₁₉H₂₂ClNO₂S

MW 363.9

InChIKey HAKGQTIMTQSQHY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.02

logP 4.2796

PSA 47

MR 103.969

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.97899

PM7_Total_Energy_ev -3850.01438

PM7_Electronic_Energy_ev -29282.10405

PM7_Dipole_Debye 4.80179

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.35

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 382.19

PM7_COSMO_Volue_cubic_ang 436.51

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 8.35

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -4.3425

PM7_Electronigativity_ev 4.3425

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 2.3527518714909545

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

SMILES c1ccc(c(c1)OC)SCC2CN(CCO2)Cc3ccc(cc3)Cl

Canonical_SMILES COc1ccccc1SC[C@@H]1OCCN(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

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/t17-/m1/s1

AuxInfo 1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.6524,4.0967,0;5.3094,3.1573,0;1.735,-2.995,0;0,-2.995,0;5.0149,4.8672,0;4.3188,2.9867,0;1.735,-4.0002,0;0,-4.0002,0;.8675,-2.4975,0;4.0242,4.6965,0;3.6712,3.7554,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.4008,5.3001,0;.8675,-1.4975,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;3.3868,5.467,0;2.6857,3.5856,0;.8675,-5.5079,0;6.1452,4.1816,0;5.6299,2.7735,0;2.1677,-2.7444,0;-.4326,-2.7444,0;5.1884,5.3361,0;4.1473,2.517,0;2.1688,-4.2489,0;-.4337,-4.2489,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.8708,2.8202,0;2.8092,2.4744,0;

Duplicates CHEMBL104378_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104378_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104378_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104378_s0_p0.sdf

Formula	C₁₉H₂₂ClNO₂S
MW	363.9
InChIKey	HAKGQTIMTQSQHY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.02
logP	4.2796
PSA	47
MR	103.969
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.97899
PM7_Total_Energy_ev	-3850.01438
PM7_Electronic_Energy_ev	-29282.10405
PM7_Dipole_Debye	4.80179
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.35
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	382.19
PM7_COSMO_Volue_cubic_ang	436.51
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	8.35
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-4.3425
PM7_Electronigativity_ev	4.3425
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	2.3527518714909545
OPENEYE_Name	(2~{R},4~{S})-4-[(4-chlorophenyl)methyl]-2-[(2-methoxyphenyl)sulfanylmethyl]morpholine
SMILES	c1ccc(c(c1)OC)SCC2CN(CCO2)Cc3ccc(cc3)Cl
Canonical_SMILES	COc1ccccc1SC[C@@H]1OCCN(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
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/t17-/m1/s1
AuxInfo	1/0/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)/rA:46cCCCCCCCCCCCCCCCCCCCNOOSClHHHHHHHHHHHHHHHHHHHHHH/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;/rC:5.6524,4.0967,0;5.3094,3.1573,0;1.735,-2.995,0;0,-2.995,0;5.0149,4.8672,0;4.3188,2.9867,0;1.735,-4.0002,0;0,-4.0002,0;.8675,-2.4975,0;4.0242,4.6965,0;3.6712,3.7554,0;.8675,-4.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.4008,5.3001,0;.8675,-1.4975,0;2.34,2.6473,0;.8675,-.4975,0;.8675,1.5129,0;3.3868,5.467,0;2.6857,3.5856,0;.8675,-5.5079,0;6.1452,4.1816,0;5.6299,2.7735,0;2.1677,-2.7444,0;-.4326,-2.7444,0;5.1884,5.3361,0;4.1473,2.517,0;2.1688,-4.2489,0;-.4337,-4.2489,0;-.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;.3675,-1.4975,0;1.3675,-1.4975,0;1.8708,2.8202,0;2.8092,2.4744,0;
Duplicates	CHEMBL104378_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104378_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104378_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104378_s0_p0.sdf