CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183727_p0 (98507)

Formula C₁₈H₂₁ClN₂O₂S

MW 364.89

InChIKey YGKGQJPCGJXQCW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.6925

PSA 57.79

MR 100.567

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.98847

PM7_Total_Energy_ev -3900.52339

PM7_Electronic_Energy_ev -29958.67177

PM7_Dipole_Debye 3.12416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.968

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 365.61

PM7_COSMO_Volue_cubic_ang 425.51

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 8.968

PM7_Energy_Gap_ev 8.074

PM7_Global_Hardness_ev 4.037

PM7_Global_Softness_ev 0.24770869457517958

PM7_Chemical_Potential_ev -4.931

PM7_Electronigativity_ev 4.931

PM7_Back_Donation_Energy_ev -1.00925

PM7_Electrophilicity_ev 3.011488853108744

OPENEYE_Name ~{N}-(1-benzyl-4-piperidyl)-4-chloro-benzenesulfonamide

SMILES c1ccc(cc1)CN2CCC(CC2)NS(=O)(=O)c3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)S(=O)(=O)NC1CCN(CC1)Cc1ccccc1

InChI 1/C18H21ClN2O2S/c19-16-6-8-18(9-7-16)24(22,23)20-17-10-12-21(13-11-17)14-15-4-2-1-3-5-15/h1-9,17,20H,10-14H2

InChI_3D 1S/C18H21ClN2O2S/c19-16-6-8-18(9-7-16)24(22,23)20-17-10-12-21(13-11-17)14-15-4-2-1-3-5-15/h1-9,17,20H,10-14H2

AuxInfo 1/0/N:1,2,3,4,5,8,9,6,7,13,14,15,16,18,10,12,17,11,24,20,19,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:24.6/rA:45nCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;s10;s15s16s18;s17;;;s11s20d21d22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s20;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-.5478,-3.3902,0;1.082,-3.9852,0;-.8925,-4.3345,0;.7373,-4.9295,0;0,4.0104,0;.4377,-3.2204,0;-.2517,-5.1089,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;1.72,-2.624,0;-.1587,-1.9381,0;.7807,-2.281,0;-.5946,-6.0482,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.8682,-3.0064,0;1.5744,-3.8981,0;-1.3852,-4.4194,0;1.0595,-5.3118,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;1.6161,-1.2553,0;

Duplicates ChEBI183727_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183727_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183727_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183727_p0.sdf

Formula	C₁₈H₂₁ClN₂O₂S
MW	364.89
InChIKey	YGKGQJPCGJXQCW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.6925
PSA	57.79
MR	100.567
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.98847
PM7_Total_Energy_ev	-3900.52339
PM7_Electronic_Energy_ev	-29958.67177
PM7_Dipole_Debye	3.12416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.968
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	365.61
PM7_COSMO_Volue_cubic_ang	425.51
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	8.968
PM7_Energy_Gap_ev	8.074
PM7_Global_Hardness_ev	4.037
PM7_Global_Softness_ev	0.24770869457517958
PM7_Chemical_Potential_ev	-4.931
PM7_Electronigativity_ev	4.931
PM7_Back_Donation_Energy_ev	-1.00925
PM7_Electrophilicity_ev	3.011488853108744
OPENEYE_Name	~{N}-(1-benzyl-4-piperidyl)-4-chloro-benzenesulfonamide
SMILES	c1ccc(cc1)CN2CCC(CC2)NS(=O)(=O)c3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)S(=O)(=O)NC1CCN(CC1)Cc1ccccc1
InChI	1/C18H21ClN2O2S/c19-16-6-8-18(9-7-16)24(22,23)20-17-10-12-21(13-11-17)14-15-4-2-1-3-5-15/h1-9,17,20H,10-14H2
InChI_3D	1S/C18H21ClN2O2S/c19-16-6-8-18(9-7-16)24(22,23)20-17-10-12-21(13-11-17)14-15-4-2-1-3-5-15/h1-9,17,20H,10-14H2
AuxInfo	1/0/N:1,2,3,4,5,8,9,6,7,13,14,15,16,18,10,12,17,11,24,20,19,21,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:24.6/rA:45nCCCCCCCCCCCCCCCCCCNNOOSClHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;;s13;s14;s13s14;s10;s15s16s18;s17;;;s11s20d21d22;s12;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s20;/rC:0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;-.5478,-3.3902,0;1.082,-3.9852,0;-.8925,-4.3345,0;.7373,-4.9295,0;0,4.0104,0;.4377,-3.2204,0;-.2517,-5.1089,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;0,2.0104,0;1.1236,-1.3417,0;1.72,-2.624,0;-.1587,-1.9381,0;.7807,-2.281,0;-.5946,-6.0482,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;-.8682,-3.0064,0;1.5744,-3.8981,0;-1.3852,-4.4194,0;1.0595,-5.3118,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;1.6161,-1.2553,0;
Duplicates	ChEBI183727_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183727_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183727_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183727_p0.sdf