CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187856 (102254)

Formula C₁₈H₁₅ClN₂O₃S

MW 374.84

InChIKey SCVWZQQMIZJGJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.08

logP 4.4406

PSA 88.53

MR 97.1358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.08432

PM7_Total_Energy_ev -4114.36548

PM7_Electronic_Energy_ev -30457.83488

PM7_Dipole_Debye 4.86923

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.903

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 355.92

PM7_COSMO_Volue_cubic_ang 413.52

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 9.903

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -5.574

PM7_Electronigativity_ev 5.574

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 3.5885280665280663

OPENEYE_Name [5-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridyl]-2-pyridyl]methanol

SMILES c1cc(ccc1c2cc(cnc2c3ccc(nc3)CO)Cl)S(=O)(=O)C

Canonical_SMILES OCc1ccc(cn1)c1ncc(cc1c1ccc(cc1)S(=O)(=O)C)Cl

InChI 1/C18H15ClN2O3S/c1-25(23,24)16-6-3-12(4-7-16)17-8-14(19)10-21-18(17)13-2-5-15(11-22)20-9-13/h2-10,22H,11H2,1H3

InChI_3D 1S/C18H15ClN2O3S/c1-25(23,24)16-6-3-12(4-7-16)17-8-14(19)10-21-18(17)13-2-5-15(11-22)20-9-13/h2-10,22H,11H2,1H3

AuxInfo 1/0/N:17,3,1,2,6,4,5,7,8,9,18,10,11,14,16,13,12,15,25,20,19,23,21,22,24/E:(3,4)(6,7)(23,24)/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3d8;d7s10;s4d5;s7d9;s11s12;s6;;s16;s9d15;s8d16;;;s18;s13s17d21d22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s23;/rC:3.47,2.7477,0;1.735,2.7476,0;;3.4699,3.7529,0;1.7349,3.7528,0;-.8675,.4975,0;3.4679,-.0011,0;.8675,1.5027,0;2.6026,-1.505,0;2.6025,2.2501,0;.8675,.4975,0;2.6026,.5001,0;2.6024,4.2605,0;3.4723,-1.0011,0;1.7328,-.0038,0;-.8675,1.5027,0;2.6023,6.2605,0;-1.735,2.0001,0;1.7284,-1.0089,0;0,2.0104,0;1.6023,5.2605,0;3.6023,5.2606,0;-2.6025,2.4976,0;2.6023,5.2605,0;4.3398,-1.4985,0;3.9026,2.4971,0;1.3023,2.497,0;0,-.5,0;3.9037,4.0016,0;1.3012,4.0015,0;-1.3001,.2469,0;3.9006,.2496,0;1.3012,1.7514,0;2.6048,-2.005,0;2.1023,6.2605,0;3.1023,6.2606,0;2.6023,6.7605,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.0348,2.2463,0;

Duplicates ChEBI187856

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187856.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187856.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187856.sdf

Formula	C₁₈H₁₅ClN₂O₃S
MW	374.84
InChIKey	SCVWZQQMIZJGJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.08
logP	4.4406
PSA	88.53
MR	97.1358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.08432
PM7_Total_Energy_ev	-4114.36548
PM7_Electronic_Energy_ev	-30457.83488
PM7_Dipole_Debye	4.86923
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.903
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	355.92
PM7_COSMO_Volue_cubic_ang	413.52
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	9.903
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-5.574
PM7_Electronigativity_ev	5.574
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	3.5885280665280663
OPENEYE_Name	[5-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridyl]-2-pyridyl]methanol
SMILES	c1cc(ccc1c2cc(cnc2c3ccc(nc3)CO)Cl)S(=O)(=O)C
Canonical_SMILES	OCc1ccc(cn1)c1ncc(cc1c1ccc(cc1)S(=O)(=O)C)Cl
InChI	1/C18H15ClN2O3S/c1-25(23,24)16-6-3-12(4-7-16)17-8-14(19)10-21-18(17)13-2-5-15(11-22)20-9-13/h2-10,22H,11H2,1H3
InChI_3D	1S/C18H15ClN2O3S/c1-25(23,24)16-6-3-12(4-7-16)17-8-14(19)10-21-18(17)13-2-5-15(11-22)20-9-13/h2-10,22H,11H2,1H3
AuxInfo	1/0/N:17,3,1,2,6,4,5,7,8,9,18,10,11,14,16,13,12,15,25,20,19,23,21,22,24/E:(3,4)(6,7)(23,24)/CRV:25.6/rA:40nCCCCCCCCCCCCCCCCCCNNOOOSClHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;;s1d2;s3d8;d7s10;s4d5;s7d9;s11s12;s6;;s16;s9d15;s8d16;;;s18;s13s17d21d22;s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s23;/rC:3.47,2.7477,0;1.735,2.7476,0;;3.4699,3.7529,0;1.7349,3.7528,0;-.8675,.4975,0;3.4679,-.0011,0;.8675,1.5027,0;2.6026,-1.505,0;2.6025,2.2501,0;.8675,.4975,0;2.6026,.5001,0;2.6024,4.2605,0;3.4723,-1.0011,0;1.7328,-.0038,0;-.8675,1.5027,0;2.6023,6.2605,0;-1.735,2.0001,0;1.7284,-1.0089,0;0,2.0104,0;1.6023,5.2605,0;3.6023,5.2606,0;-2.6025,2.4976,0;2.6023,5.2605,0;4.3398,-1.4985,0;3.9026,2.4971,0;1.3023,2.497,0;0,-.5,0;3.9037,4.0016,0;1.3012,4.0015,0;-1.3001,.2469,0;3.9006,.2496,0;1.3012,1.7514,0;2.6048,-2.005,0;2.1023,6.2605,0;3.1023,6.2606,0;2.6023,6.7605,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.0348,2.2463,0;
Duplicates	ChEBI187856
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187856.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187856.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187856.sdf