CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183727_p7 (98508)

Formula C₁₈H₂₂ClN₂O₂S

MW 365.9

InChIKey YGKGQJPCGJXQCW-ABIWSWJANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 46

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.78

logP 4.9067

PSA 58.99

MR 101.529

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 104.55858

PM7_Total_Energy_ev -3907.79095

PM7_Electronic_Energy_ev -30376.91599

PM7_Dipole_Debye 15.50039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.279

PM7_LUMO_Energy_ev -4.013

PM7_COSMO_Area_square_ang 367.41

PM7_COSMO_Volue_cubic_ang 428.96

PM7_Electron_Affinity_ev 4.013

PM7_Ionization_Energy_ev 12.279

PM7_Energy_Gap_ev 8.266

PM7_Global_Hardness_ev 4.133

PM7_Global_Softness_ev 0.24195499637067505

PM7_Chemical_Potential_ev -8.146

PM7_Electronigativity_ev 8.146

PM7_Back_Donation_Energy_ev -1.03325

PM7_Electrophilicity_ev 8.027742075973869

OPENEYE_Name ~{N}-(1-benzylpiperidin-1-ium-4-yl)-4-chloro-benzenesulfonamide

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)NS(=O)(=O)c3ccc(cc3)Cl

Canonical_SMILES Clc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[N@@H+](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/p+1/fC18H22ClN2O2S/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/CRV:24.6/rA:46nCCCCCCCCCCCCCCCCCCN+NOOSClHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-.5478,-3.3902,0;1.082,-3.9852,0;-.8925,-4.3345,0;.7373,-4.9295,0;-1.7718,4.1135,0;.4377,-3.2204,0;-.2517,-5.1089,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;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;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-.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;-.7451,3.6709,0;-1.5099,3.0266,0;1.6161,-1.2553,0;.3221,2.3928,0;

Duplicates ChEBI183727_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183727_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183727_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183727_p7.sdf

Formula	C₁₈H₂₂ClN₂O₂S
MW	365.9
InChIKey	YGKGQJPCGJXQCW-ABIWSWJANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	46
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.78
logP	4.9067
PSA	58.99
MR	101.529
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	104.55858
PM7_Total_Energy_ev	-3907.79095
PM7_Electronic_Energy_ev	-30376.91599
PM7_Dipole_Debye	15.50039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.279
PM7_LUMO_Energy_ev	-4.013
PM7_COSMO_Area_square_ang	367.41
PM7_COSMO_Volue_cubic_ang	428.96
PM7_Electron_Affinity_ev	4.013
PM7_Ionization_Energy_ev	12.279
PM7_Energy_Gap_ev	8.266
PM7_Global_Hardness_ev	4.133
PM7_Global_Softness_ev	0.24195499637067505
PM7_Chemical_Potential_ev	-8.146
PM7_Electronigativity_ev	8.146
PM7_Back_Donation_Energy_ev	-1.03325
PM7_Electrophilicity_ev	8.027742075973869
OPENEYE_Name	~{N}-(1-benzylpiperidin-1-ium-4-yl)-4-chloro-benzenesulfonamide
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)NS(=O)(=O)c3ccc(cc3)Cl
Canonical_SMILES	Clc1ccc(cc1)S(=O)(=O)N[C@@H]1CC[N@@H+](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/p+1/fC18H22ClN2O2S/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/CRV:24.6/rA:46nCCCCCCCCCCCCCCCCCCN+NOOSClHHHHHHHHHHHHHHHHHHHHHH/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;s19;/rC:-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;-.5478,-3.3902,0;1.082,-3.9852,0;-.8925,-4.3345,0;.7373,-4.9295,0;-1.7718,4.1135,0;.4377,-3.2204,0;-.2517,-5.1089,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;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;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;-.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;-.7451,3.6709,0;-1.5099,3.0266,0;1.6161,-1.2553,0;.3221,2.3928,0;
Duplicates	ChEBI183727_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183727_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183727_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183727_p7.sdf