CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194269 (107537)

Formula C₁₉H₁₇ClN₂O₂S

MW 372.87

InChIKey PISXJEPSDSFZCP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 5.4748

PSA 67.44

MR 100.621

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -15.60388

PM7_Total_Energy_ev -3969.27706

PM7_Electronic_Energy_ev -31676.73763

PM7_Dipole_Debye 7.14019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.287

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 334.65

PM7_COSMO_Volue_cubic_ang 434.17

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 9.287

PM7_Energy_Gap_ev 8.554

PM7_Global_Hardness_ev 4.277

PM7_Global_Softness_ev 0.23380874444704233

PM7_Chemical_Potential_ev -5.01

PM7_Electronigativity_ev 5.01

PM7_Back_Donation_Energy_ev -1.06925

PM7_Electrophilicity_ev 2.9343114332476032

OPENEYE_Name 4-chloro-~{N}-[3-[2-(2-pyridyl)ethyl]phenyl]benzenesulfonamide

SMILES c1ccnc(c1)CCc2cccc(c2)NS(=O)(=O)c3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)CCc1ccccn1

InChI 1/C19H17ClN2O2S/c20-16-8-11-19(12-9-16)25(23,24)22-18-6-3-4-15(14-18)7-10-17-5-1-2-13-21-17/h1-6,8-9,11-14,22H,7,10H2

InChI_3D 1S/C19H17ClN2O2S/c20-16-8-11-19(12-9-16)25(23,24)22-18-6-3-4-15(14-18)7-10-17-5-1-2-13-21-17/h1-6,8-9,11-14,22H,7,10H2

AuxInfo 1/0/N:1,3,2,4,10,5,18,8,9,19,6,7,12,11,13,16,17,14,15,25,20,21,22,23,24/E:(8,9)(11,12)(23,24)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;;d6;s7;s1;;s3;s4d11;d5s11;s6d7;s8d9;d10;s13;s17s18;d12s17;s14;;;s15s21d22d23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s21;/rC:;4.3397,4.4963,0;-.8675,.4975,0;3.4744,3.995,0;5.2095,3.9924,0;8.4603,4.1074,0;9.3256,2.6035,0;9.3316,4.6087,0;10.1968,3.1048,0;.8675,.4975,0;4.3398,2.4911,0;-.8675,1.5027,0;3.47,2.995,0;5.2139,2.9872,0;8.4617,3.1074,0;10.2043,4.11,0;.8675,1.5027,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;6.7282,2.11,0;8.0936,1.7419,0;7.0962,3.4754,0;7.5949,2.6087,0;11.0711,4.6087,0;0,-.5,0;4.3398,4.9963,0;-1.3001,.2469,0;3.0418,4.2457,0;5.6422,4.243,0;8.0273,4.3574,0;9.3241,2.1036,0;9.3309,5.1087,0;10.6287,2.8529,0;1.3001,.2469,0;4.3375,1.9911,0;-1.3012,1.7514,0;2.8512,2.0638,0;2.3538,2.9313,0;1.4863,2.4339,0;1.9837,1.5664,0;6.7274,1.61,0;

Duplicates ChEBI194269

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194269.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194269.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194269.sdf

Formula	C₁₉H₁₇ClN₂O₂S
MW	372.87
InChIKey	PISXJEPSDSFZCP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	5.4748
PSA	67.44
MR	100.621
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-15.60388
PM7_Total_Energy_ev	-3969.27706
PM7_Electronic_Energy_ev	-31676.73763
PM7_Dipole_Debye	7.14019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.287
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	334.65
PM7_COSMO_Volue_cubic_ang	434.17
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	9.287
PM7_Energy_Gap_ev	8.554
PM7_Global_Hardness_ev	4.277
PM7_Global_Softness_ev	0.23380874444704233
PM7_Chemical_Potential_ev	-5.01
PM7_Electronigativity_ev	5.01
PM7_Back_Donation_Energy_ev	-1.06925
PM7_Electrophilicity_ev	2.9343114332476032
OPENEYE_Name	4-chloro-~{N}-[3-[2-(2-pyridyl)ethyl]phenyl]benzenesulfonamide
SMILES	c1ccnc(c1)CCc2cccc(c2)NS(=O)(=O)c3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)CCc1ccccn1
InChI	1/C19H17ClN2O2S/c20-16-8-11-19(12-9-16)25(23,24)22-18-6-3-4-15(14-18)7-10-17-5-1-2-13-21-17/h1-6,8-9,11-14,22H,7,10H2
InChI_3D	1S/C19H17ClN2O2S/c20-16-8-11-19(12-9-16)25(23,24)22-18-6-3-4-15(14-18)7-10-17-5-1-2-13-21-17/h1-6,8-9,11-14,22H,7,10H2
AuxInfo	1/0/N:1,3,2,4,10,5,18,8,9,19,6,7,12,11,13,16,17,14,15,25,20,21,22,23,24/E:(8,9)(11,12)(23,24)/CRV:25.6/rA:42nCCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHH/rB:;d1;d2;s2;;;d6;s7;s1;;s3;s4d11;d5s11;s6d7;s8d9;d10;s13;s17s18;d12s17;s14;;;s15s21d22d23;s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s18;s18;s19;s19;s21;/rC:;4.3397,4.4963,0;-.8675,.4975,0;3.4744,3.995,0;5.2095,3.9924,0;8.4603,4.1074,0;9.3256,2.6035,0;9.3316,4.6087,0;10.1968,3.1048,0;.8675,.4975,0;4.3398,2.4911,0;-.8675,1.5027,0;3.47,2.995,0;5.2139,2.9872,0;8.4617,3.1074,0;10.2043,4.11,0;.8675,1.5027,0;2.6025,2.4976,0;1.735,2.0001,0;0,2.0104,0;6.7282,2.11,0;8.0936,1.7419,0;7.0962,3.4754,0;7.5949,2.6087,0;11.0711,4.6087,0;0,-.5,0;4.3398,4.9963,0;-1.3001,.2469,0;3.0418,4.2457,0;5.6422,4.243,0;8.0273,4.3574,0;9.3241,2.1036,0;9.3309,5.1087,0;10.6287,2.8529,0;1.3001,.2469,0;4.3375,1.9911,0;-1.3012,1.7514,0;2.8512,2.0638,0;2.3538,2.9313,0;1.4863,2.4339,0;1.9837,1.5664,0;6.7274,1.61,0;
Duplicates	ChEBI194269
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194269.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194269.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194269.sdf