CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107077_p7 (7519)

Formula C₁₆H₂₁N₂OS

MW 289.41

InChIKey HYOCZQPMJUZYKD-SCWSFRECNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 41

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 42

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 2.6543

PSA 64.99

MR 86.6371

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 144.67463

PM7_Total_Energy_ev -3086.54684

PM7_Electronic_Energy_ev -22794.55019

PM7_Dipole_Debye 13.14075

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.03

PM7_LUMO_Energy_ev -3.837

PM7_COSMO_Area_square_ang 320.11

PM7_COSMO_Volue_cubic_ang 365.47

PM7_Electron_Affinity_ev 3.837

PM7_Ionization_Energy_ev 11.03

PM7_Energy_Gap_ev 7.193

PM7_Global_Hardness_ev 3.5965

PM7_Global_Softness_ev 0.27804810232170163

PM7_Chemical_Potential_ev -7.4335

PM7_Electronigativity_ev 7.4335

PM7_Back_Donation_Energy_ev -0.899125

PM7_Electrophilicity_ev 7.682041185875156

OPENEYE_Name [2-(2-amino-4-methoxy-phenyl)sulfanylphenyl]methyl-dimethyl-ammonium

SMILES c1ccc(c(c1)C[NH+](C)C)Sc2ccc(cc2N)OC

Canonical_SMILES COc1ccc(c(c1)N)Sc1ccccc1C[NH+](C)C

InChI 1/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3/p+1/fC16H21N2OS/h18H/q+1

InChI_3D 1S/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3/p+1

AuxInfo 1/1/N:13,14,15,1,2,3,5,4,6,7,16,8,10,9,11,12,17,18,19,20/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;;;;s8;s9;s13s14s16;s10s15;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-.8675,1.5027,0;-1.7395,3.763,0;-1.7425,5.7681,0;.8675,1.5027,0;-.872,5.2655,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;2.1051,3.3651,0;3.47,2.995,0;-3.4731,6.7656,0;1.735,2.0001,0;-.0074,5.7681,0;2.6025,2.4976,0;-3.4731,5.7656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.3012,1.7514,0;-1.7409,3.263,0;-1.7432,6.2681,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;-3.9731,6.7656,0;-2.9731,6.7656,0;-3.4731,7.2656,0;1.4863,2.4339,0;1.9837,1.5664,0;.4263,5.5194,0;-.0089,6.2681,0;2.8512,2.0638,0;

Duplicates CHEMBL107077_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107077_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107077_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107077_p7.sdf

Formula	C₁₆H₂₁N₂OS
MW	289.41
InChIKey	HYOCZQPMJUZYKD-SCWSFRECNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	41
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	42
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	2.6543
PSA	64.99
MR	86.6371
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	144.67463
PM7_Total_Energy_ev	-3086.54684
PM7_Electronic_Energy_ev	-22794.55019
PM7_Dipole_Debye	13.14075
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.03
PM7_LUMO_Energy_ev	-3.837
PM7_COSMO_Area_square_ang	320.11
PM7_COSMO_Volue_cubic_ang	365.47
PM7_Electron_Affinity_ev	3.837
PM7_Ionization_Energy_ev	11.03
PM7_Energy_Gap_ev	7.193
PM7_Global_Hardness_ev	3.5965
PM7_Global_Softness_ev	0.27804810232170163
PM7_Chemical_Potential_ev	-7.4335
PM7_Electronigativity_ev	7.4335
PM7_Back_Donation_Energy_ev	-0.899125
PM7_Electrophilicity_ev	7.682041185875156
OPENEYE_Name	[2-(2-amino-4-methoxy-phenyl)sulfanylphenyl]methyl-dimethyl-ammonium
SMILES	c1ccc(c(c1)C[NH+](C)C)Sc2ccc(cc2N)OC
Canonical_SMILES	COc1ccc(c(c1)N)Sc1ccccc1C[NH+](C)C
InChI	1/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3/p+1/fC16H21N2OS/h18H/q+1
InChI_3D	1S/C16H20N2OS/c1-18(2)11-12-6-4-5-7-15(12)20-16-9-8-13(19-3)10-14(16)17/h4-10H,11,17H2,1-3H3/p+1
AuxInfo	1/1/N:13,14,15,1,2,3,5,4,6,7,16,8,10,9,11,12,17,18,19,20/E:(1,2)/F:m/E:m/rA:41nCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;d3;s7;s4d7;d5s8;s6d9;;;;s8;s9;s13s14s16;s10s15;s11s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.61,4.2656,0;-.8675,1.5027,0;-1.7395,3.763,0;-1.7425,5.7681,0;.8675,1.5027,0;-.872,5.2655,0;-2.6071,5.2656,0;0,2.0104,0;-.866,4.2604,0;2.1051,3.3651,0;3.47,2.995,0;-3.4731,6.7656,0;1.735,2.0001,0;-.0074,5.7681,0;2.6025,2.4976,0;-3.4731,5.7656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0434,4.0162,0;-1.3012,1.7514,0;-1.7409,3.263,0;-1.7432,6.2681,0;2.5388,3.6138,0;1.6713,3.1164,0;1.8563,3.7988,0;3.2213,3.4288,0;3.7187,2.5613,0;3.9037,3.2437,0;-3.9731,6.7656,0;-2.9731,6.7656,0;-3.4731,7.2656,0;1.4863,2.4339,0;1.9837,1.5664,0;.4263,5.5194,0;-.0089,6.2681,0;2.8512,2.0638,0;
Duplicates	CHEMBL107077_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107077_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107077_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107077_p7.sdf