CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107077_p0 (7518)

Formula C₁₆H₂₀N₂OS

MW 288.41

InChIKey HYOCZQPMJUZYKD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.43

logP 4.0714

PSA 63.79

MR 85.3794

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 10.51949

PM7_Total_Energy_ev -3079.05827

PM7_Electronic_Energy_ev -22377.39539

PM7_Dipole_Debye 2.23218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.106

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 318.66

PM7_COSMO_Volue_cubic_ang 362.64

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 8.106

PM7_Energy_Gap_ev 8.072

PM7_Global_Hardness_ev 4.036

PM7_Global_Softness_ev 0.24777006937561943

PM7_Chemical_Potential_ev -4.07

PM7_Electronigativity_ev 4.07

PM7_Back_Donation_Energy_ev -1.009

PM7_Electrophilicity_ev 2.0521432111000992

OPENEYE_Name 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxy-aniline

SMILES c1ccc(c(c1)CN(C)C)Sc2ccc(cc2N)OC

Canonical_SMILES COc1ccc(c(c1)N)Sc1ccccc1CN(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

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

AuxInfo 1/0/N:13,14,15,1,2,3,5,4,6,7,16,8,10,9,11,12,17,18,19,20/E:(1,2)/rA:40nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/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;/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;3.467,1.995,0;2.6054,3.4976,0;-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;3.2158,1.5628,0;3.7183,2.4273,0;3.8993,1.7438,0;3.1054,3.4961,0;2.1054,3.4991,0;2.6069,3.9976,0;-3.9731,6.7656,0;-2.9731,6.7656,0;-3.4731,7.2656,0;1.9837,1.5664,0;1.4863,2.4339,0;.4263,5.5194,0;-.0089,6.2681,0;

Duplicates CHEMBL107077_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107077_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107077_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107077_p0.sdf

Formula	C₁₆H₂₀N₂OS
MW	288.41
InChIKey	HYOCZQPMJUZYKD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.43
logP	4.0714
PSA	63.79
MR	85.3794
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	10.51949
PM7_Total_Energy_ev	-3079.05827
PM7_Electronic_Energy_ev	-22377.39539
PM7_Dipole_Debye	2.23218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.106
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	318.66
PM7_COSMO_Volue_cubic_ang	362.64
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	8.106
PM7_Energy_Gap_ev	8.072
PM7_Global_Hardness_ev	4.036
PM7_Global_Softness_ev	0.24777006937561943
PM7_Chemical_Potential_ev	-4.07
PM7_Electronigativity_ev	4.07
PM7_Back_Donation_Energy_ev	-1.009
PM7_Electrophilicity_ev	2.0521432111000992
OPENEYE_Name	2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methoxy-aniline
SMILES	c1ccc(c(c1)CN(C)C)Sc2ccc(cc2N)OC
Canonical_SMILES	COc1ccc(c(c1)N)Sc1ccccc1CN(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
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
AuxInfo	1/0/N:13,14,15,1,2,3,5,4,6,7,16,8,10,9,11,12,17,18,19,20/E:(1,2)/rA:40nCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHH/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;/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;3.467,1.995,0;2.6054,3.4976,0;-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;3.2158,1.5628,0;3.7183,2.4273,0;3.8993,1.7438,0;3.1054,3.4961,0;2.1054,3.4991,0;2.6069,3.9976,0;-3.9731,6.7656,0;-2.9731,6.7656,0;-3.4731,7.2656,0;1.9837,1.5664,0;1.4863,2.4339,0;.4263,5.5194,0;-.0089,6.2681,0;
Duplicates	CHEMBL107077_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107077_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107077_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107077_p0.sdf